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Updated refences for PW examples and smearing option changed from 

Methfessel-Paxton  to Marzari-Vanderbilt


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13287 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
pietrodelugas 2017-02-07 12:35:50 +00:00
parent cd1962b14b
commit c2f5fd3329
126 changed files with 39456 additions and 46859 deletions
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142
PW/examples/ESM_example/reference/Al001_bc2.esm1
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@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0000 11.7258935 -11.7245336 0.0013599
-5.67 0.0000 13.7914925 -13.7926844 -0.0011919
-5.50 0.0001 17.2427683 -17.2418768 0.0008916
-5.33 0.0002 22.0678347 -22.0684213 -0.0005866
-5.17 0.0003 27.5869050 -27.5868498 0.0000552
-5.00 0.0004 33.1029017 -33.1027675 0.0001342
-4.83 0.0006 38.6204079 -38.6214257 -0.0010178
-4.67 0.0010 44.1377393 -44.1372064 0.0005328
-4.50 0.0014 49.6535484 -49.6558617 -0.0023132
-4.33 0.0021 55.1718216 -55.1718257 -0.0000041
-4.17 0.0031 60.6859830 -60.6900908 -0.0041078
-4.00 0.0045 66.2042987 -66.2066684 -0.0023696
-3.83 0.0065 71.7167622 -71.7241018 -0.0073397
-3.67 0.0093 77.2335887 -77.2417127 -0.0081240
-3.50 0.0135 82.7437366 -82.7579517 -0.0142151
-3.33 0.0195 88.2566028 -88.2768681 -0.0202653
-3.17 0.0282 93.7623315 -93.7917593 -0.0294279
-3.00 0.0404 99.2669010 -99.3119901 -0.0450890
-2.83 0.0584 104.7630491 -104.8256822 -0.0626331
-2.67 0.0848 110.2511870 -110.3469118 -0.0957248
-2.50 0.1235 115.7262295 -115.8598814 -0.1336518
-2.33 0.1796 121.1810479 -121.3814821 -0.2004342
-2.17 0.2617 126.6099449 -126.8944868 -0.2845419
-2.00 0.3821 131.9956586 -132.4155980 -0.4199394
-1.83 0.5566 137.3251271 -137.9295746 -0.6044475
-1.67 0.8030 142.5652248 -143.4492207 -0.8839959
-1.50 1.1430 147.6841060 -148.9651877 -1.2810817
-1.33 1.6012 152.6236103 -154.4824723 -1.8588620
-1.17 2.1918 157.3181194 -160.0016823 -2.6835628
-1.00 2.8912 161.6738963 -165.5183327 -3.8444364
-0.83 3.6205 165.5867479 -171.0307815 -5.4440336
-0.67 4.2691 168.9460438 -176.4802218 -7.5341780
-0.50 4.7559 171.6521208 -182.6345066 -10.9823858
-0.33 5.0677 173.6333631 -189.0809535 -15.4475903
-0.17 5.2351 174.8374607 -193.6762290 -18.8387683
0.00 5.2875 175.2433693 -195.2601374 -20.0167681
0.17 5.2351 174.8374716 -193.6762290 -18.8387573
0.33 5.0677 173.6333845 -189.0809535 -15.4475689
0.50 4.7559 171.6521518 -182.6345066 -10.9823548
0.67 4.2691 168.9460831 -176.4802218 -7.5341386
0.83 3.6206 165.5867943 -171.0307815 -5.4439872
1.00 2.8912 161.6739482 -165.5183327 -3.8443844
1.17 2.1918 157.3181757 -160.0016823 -2.6835066
1.33 1.6012 152.6236698 -154.4824723 -1.8588025
1.50 1.1430 147.6841676 -148.9651877 -1.2810200
1.67 0.8030 142.5652879 -143.4492207 -0.8839328
1.83 0.5566 137.3251910 -137.9295746 -0.6043836
2.00 0.3821 131.9957227 -132.4155980 -0.4198753
2.17 0.2617 126.6100087 -126.8944868 -0.2844781
2.33 0.1796 121.1811110 -121.3814821 -0.2003711
2.50 0.1235 115.7262914 -115.8598814 -0.1335900
2.67 0.0848 110.2512472 -110.3469118 -0.0956645
2.83 0.0584 104.7631074 -104.8256822 -0.0625747
3.00 0.0404 99.2669572 -99.3119901 -0.0450329
3.17 0.0282 93.7623852 -93.7917593 -0.0293741
3.33 0.0195 88.2566540 -88.2768681 -0.0202141
3.50 0.0135 82.7437850 -82.7579517 -0.0141666
3.67 0.0093 77.2336342 -77.2417127 -0.0080785
3.83 0.0065 71.7168047 -71.7241018 -0.0072971
4.00 0.0045 66.2043382 -66.2066684 -0.0023302
4.17 0.0031 60.6860194 -60.6900908 -0.0040715
4.33 0.0021 55.1718547 -55.1718257 0.0000290
4.50 0.0014 49.6535783 -49.6558617 -0.0022834
4.67 0.0010 44.1377659 -44.1372064 0.0005594
4.83 0.0006 38.6204312 -38.6214257 -0.0009945
5.00 0.0004 33.1029217 -33.1027675 0.0001542
5.17 0.0003 27.5869217 -27.5868498 0.0000719
5.33 0.0002 22.0678480 -22.0684213 -0.0005732
5.50 0.0001 17.2427783 -17.2418768 0.0009016
5.67 0.0000 13.7914992 -13.7926844 -0.0011852
5.83 0.0000 11.7258969 -11.7245336 0.0013632
-5.83 0.0000 11.7258939 -11.7245336 0.0013603
-5.67 0.0000 13.7914933 -13.7926844 -0.0011911
-5.50 0.0001 17.2427695 -17.2418768 0.0008927
-5.33 0.0002 22.0678362 -22.0684213 -0.0005851
-5.17 0.0003 27.5869070 -27.5868498 0.0000571
-5.00 0.0004 33.1029042 -33.1027675 0.0001367
-4.83 0.0006 38.6204109 -38.6214257 -0.0010148
-4.67 0.0010 44.1377430 -44.1372064 0.0005366
-4.50 0.0014 49.6535532 -49.6558617 -0.0023085
-4.33 0.0021 55.1718276 -55.1718257 0.0000019
-4.17 0.0031 60.6859908 -60.6900908 -0.0041001
-4.00 0.0045 66.2043087 -66.2066684 -0.0023596
-3.83 0.0064 71.7167751 -71.7241018 -0.0073267
-3.67 0.0093 77.2336054 -77.2417127 -0.0081073
-3.50 0.0135 82.7437580 -82.7579517 -0.0141937
-3.33 0.0195 88.2566298 -88.2768681 -0.0202383
-3.17 0.0282 93.7623650 -93.7917593 -0.0293943
-3.00 0.0404 99.2669420 -99.3119901 -0.0450480
-2.83 0.0583 104.7630983 -104.8256822 -0.0625839
-2.67 0.0848 110.2512450 -110.3469118 -0.0956667
-2.50 0.1235 115.7262969 -115.8598814 -0.1335845
-2.33 0.1796 121.1811248 -121.3814821 -0.2003573
-2.17 0.2617 126.6100319 -126.8944868 -0.2844550
-2.00 0.3821 131.9957566 -132.4155980 -0.4198414
-1.83 0.5566 137.3252379 -137.9295746 -0.6043367
-1.67 0.8030 142.5653507 -143.4492207 -0.8838700
-1.50 1.1430 147.6842492 -148.9651877 -1.2809385
-1.33 1.6012 152.6237717 -154.4824723 -1.8587006
-1.17 2.1918 157.3182977 -160.0016823 -2.6833845
-1.00 2.8913 161.6740876 -165.5183327 -3.8442451
-0.83 3.6206 165.5869463 -171.0307815 -5.4438352
-0.67 4.2691 168.9462428 -176.4802218 -7.5339790
-0.50 4.7559 171.6523149 -182.6345066 -10.9821917
-0.33 5.0677 173.6335500 -189.0809535 -15.4474035
-0.17 5.2350 174.8376424 -193.6762290 -18.8385865
0.00 5.2875 175.2435522 -195.2601374 -20.0165852
0.17 5.2350 174.8376636 -193.6762290 -18.8385654
0.33 5.0677 173.6335909 -189.0809535 -15.4473626
0.50 4.7559 171.6523727 -182.6345066 -10.9821339
0.67 4.2691 168.9463137 -176.4802218 -7.5339081
0.83 3.6206 165.5870263 -171.0307815 -5.4437552
1.00 2.8913 161.6741728 -165.5183327 -3.8441599
1.17 2.1918 157.3183848 -160.0016823 -2.6832975
1.33 1.6013 152.6238581 -154.4824723 -1.8586142
1.50 1.1430 147.6843331 -148.9651877 -1.2808546
1.67 0.8030 142.5654311 -143.4492207 -0.8837896
1.83 0.5566 137.3253143 -137.9295746 -0.6042604
2.00 0.3821 131.9958287 -132.4155980 -0.4197693
2.17 0.2617 126.6100997 -126.8944868 -0.2843871
2.33 0.1796 121.1811885 -121.3814821 -0.2002936
2.50 0.1235 115.7263566 -115.8598814 -0.1335247
2.67 0.0848 110.2513011 -110.3469118 -0.0956107
2.83 0.0583 104.7631508 -104.8256822 -0.0625313
3.00 0.0404 99.2669912 -99.3119901 -0.0449989
3.17 0.0282 93.7624109 -93.7917593 -0.0293484
3.33 0.0195 88.2566726 -88.2768681 -0.0201955
3.50 0.0135 82.7437978 -82.7579517 -0.0141538
3.67 0.0093 77.2336424 -77.2417127 -0.0080703
3.83 0.0064 71.7168093 -71.7241018 -0.0072926
4.00 0.0045 66.2043401 -66.2066684 -0.0023282
4.17 0.0031 60.6860195 -60.6900908 -0.0040714
4.33 0.0021 55.1718536 -55.1718257 0.0000279
4.50 0.0014 49.6535766 -49.6558617 -0.0022851
4.67 0.0010 44.1377638 -44.1372064 0.0005574
4.83 0.0006 38.6204291 -38.6214257 -0.0009966
5.00 0.0004 33.1029198 -33.1027675 0.0001523
5.17 0.0003 27.5869199 -27.5868498 0.0000701
5.33 0.0002 22.0678466 -22.0684213 -0.0005747
5.50 0.0001 17.2427773 -17.2418768 0.0009005
5.67 0.0000 13.7914985 -13.7926844 -0.0011859
5.83 0.0000 11.7258965 -11.7245336 0.0013629
6.00 0.0000 11.0326925 -11.0341147 -0.0014223

261
PW/examples/ESM_example/reference/Al001_bc2.out
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@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 16: 2:46
Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:32:34
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
@ -37,9 +26,11 @@ Warning: card / ignored
Found symmetry operation: I + ( -0.5000 0.0000 0.0000)
This is a supercell, fractional translations are disabled
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 187 187 54 8037 8037 1261
Max 188 188 56 8044 8044 1262
Sum 749 749 221 32157 32157 5047
@ -79,7 +70,7 @@ Warning: card / ignored
PseudoPot. # 1 for Al read from file:
/home/pietro/trunk/espresso/pseudo/Al.pbe-n-van.UPF
/home/pietro/espresso-svn/pseudo/Al.pbe-n-van.UPF
MD5 check sum: b11ded24487aef5bc42d5c7a2e22a7b6
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated by new atomic code, or converted to UPF format
@ -127,7 +118,9 @@ Warning: card / ignored
Dense grid: 32157 G-vectors FFT dimensions: ( 32, 32, 72)
Estimated max dynamical RAM per process > 35.50Mb
Estimated max dynamical RAM per process > 8.92Mb
Estimated total allocated dynamical RAM > 35.66Mb
Check: negative/imaginary core charge= -0.000012 0.000000
@ -139,258 +132,260 @@ Warning: card / ignored
negative rho (up, down): 1.687E-04 0.000E+00
Starting wfc are 16 randomized atomic wfcs
total cpu time spent up to now is 1.3 secs
total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 29.9 Mb
per-process dynamical memory: 10.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.5
ethr = 1.00E-02, avg # of iterations = 2.6
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.59E-04, avg # of iterations = 4.1
ethr = 3.68E-04, avg # of iterations = 4.1
negative rho (up, down): 9.416E-05 0.000E+00
negative rho (up, down): 9.433E-05 0.000E+00
total cpu time spent up to now is 5.1 secs
total cpu time spent up to now is 2.5 secs
total energy = -49.52103426 Ry
Harris-Foulkes estimate = -49.54045308 Ry
estimated scf accuracy < 0.07863728 Ry
total energy = -49.52107795 Ry
Harris-Foulkes estimate = -49.54041884 Ry
estimated scf accuracy < 0.07836728 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.55E-04, avg # of iterations = 1.0
ethr = 6.53E-04, avg # of iterations = 1.0
negative rho (up, down): 8.292E-06 0.000E+00
negative rho (up, down): 8.562E-06 0.000E+00
total cpu time spent up to now is 6.6 secs
total cpu time spent up to now is 3.0 secs
total energy = -49.51178717 Ry
Harris-Foulkes estimate = -49.52311166 Ry
estimated scf accuracy < 0.02686720 Ry
total energy = -49.51180285 Ry
Harris-Foulkes estimate = -49.52313664 Ry
estimated scf accuracy < 0.02686365 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.24E-04, avg # of iterations = 1.7
ethr = 2.24E-04, avg # of iterations = 1.6
negative rho (up, down): 8.834E-08 0.000E+00
negative rho (up, down): 1.232E-07 0.000E+00
total cpu time spent up to now is 7.9 secs
total cpu time spent up to now is 3.4 secs
total energy = -49.51556872 Ry
Harris-Foulkes estimate = -49.51579764 Ry
estimated scf accuracy < 0.00074460 Ry
total energy = -49.51558831 Ry
Harris-Foulkes estimate = -49.51581561 Ry
estimated scf accuracy < 0.00074740 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.21E-06, avg # of iterations = 6.0
ethr = 6.23E-06, avg # of iterations = 5.9
total cpu time spent up to now is 10.8 secs
negative rho (up, down): 1.098E-08 0.000E+00
total energy = -49.51665290 Ry
Harris-Foulkes estimate = -49.51665421 Ry
estimated scf accuracy < 0.00002479 Ry
total cpu time spent up to now is 4.4 secs
total energy = -49.51665217 Ry
Harris-Foulkes estimate = -49.51665528 Ry
estimated scf accuracy < 0.00003306 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.07E-07, avg # of iterations = 5.2
ethr = 2.75E-07, avg # of iterations = 4.3
total cpu time spent up to now is 12.9 secs
total cpu time spent up to now is 5.1 secs
total energy = -49.51666893 Ry
Harris-Foulkes estimate = -49.51666903 Ry
estimated scf accuracy < 0.00000983 Ry
total energy = -49.51666791 Ry
Harris-Foulkes estimate = -49.51666840 Ry
estimated scf accuracy < 0.00001102 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.19E-08, avg # of iterations = 2.7
ethr = 9.18E-08, avg # of iterations = 2.4
total cpu time spent up to now is 14.5 secs
total cpu time spent up to now is 5.5 secs
total energy = -49.51666877 Ry
Harris-Foulkes estimate = -49.51667074 Ry
estimated scf accuracy < 0.00000305 Ry
total energy = -49.51666903 Ry
Harris-Foulkes estimate = -49.51666968 Ry
estimated scf accuracy < 0.00000115 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.54E-08, avg # of iterations = 1.8
ethr = 9.59E-09, avg # of iterations = 3.8
total cpu time spent up to now is 16.0 secs
total cpu time spent up to now is 6.2 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.3522 -7.7768 -7.7767 -6.0682 -6.0682 -5.3126 -4.2909 -3.4179
-2.1248 -2.0771
-11.3506 -7.7751 -7.7751 -6.0666 -6.0665 -5.3114 -4.2893 -3.4162
-2.1233 -2.0759
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.1041 -8.9093 -7.5326 -5.8405 -5.3899 -5.0750 -4.4967 -3.9366
-3.0075 -1.8462
-11.1024 -8.9077 -7.5309 -5.8388 -5.3883 -5.0737 -4.4950 -3.9349
-3.0062 -1.8451
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.6098 -9.8744 -7.0469 -6.3271 -5.3890 -4.7331 -4.6025 -3.9036
-2.6616 -1.3879
-10.6082 -9.8728 -7.0452 -6.3255 -5.3873 -4.7314 -4.6012 -3.9023
-2.6600 -1.3867
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.6098 -9.8744 -7.0469 -6.3271 -5.3890 -4.7331 -4.6025 -3.9036
-2.6618 -1.3880
-10.6082 -9.8728 -7.0452 -6.3255 -5.3873 -4.7314 -4.6012 -3.9023
-2.6601 -1.3867
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.1041 -8.9093 -7.5326 -5.8405 -5.3899 -5.0750 -4.4967 -3.9366
-3.0074 -1.8462
-11.1024 -8.9077 -7.5309 -5.8388 -5.3883 -5.0737 -4.4950 -3.9349
-3.0062 -1.8451
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.3522 -7.7768 -7.7767 -6.0682 -6.0682 -5.3126 -4.2909 -3.4179
-2.1247 -2.0771
-11.3506 -7.7751 -7.7751 -6.0665 -6.0665 -5.3114 -4.2893 -3.4162
-2.1231 -2.0758
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.1041 -8.9093 -7.5326 -5.8405 -5.3899 -5.0750 -4.4967 -3.9366
-3.0074 -1.8463
-11.1024 -8.9077 -7.5309 -5.8388 -5.3883 -5.0737 -4.4950 -3.9349
-3.0062 -1.8451
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.8563 -8.6650 -8.6649 -6.5104 -4.8376 -4.2747 -4.2747 -2.9613
-2.7735 -2.7735
-10.8547 -8.6633 -8.6633 -6.5087 -4.8363 -4.2730 -4.2730 -2.9596
-2.7723 -2.7723
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.3627 -9.6284 -8.1786 -7.4564 -4.3658 -3.8446 -3.6679 -3.2621
-2.4619 -2.3078
-10.3611 -9.6268 -8.1769 -7.4548 -4.3646 -3.8430 -3.6666 -3.2604
-2.4603 -2.3065
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.3627 -9.6284 -8.1786 -7.4564 -4.3658 -3.8446 -3.6679 -3.2620
-2.4620 -2.3078
-10.3611 -9.6268 -8.1769 -7.4548 -4.3646 -3.8430 -3.6666 -3.2604
-2.4605 -2.3065
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.8563 -8.6650 -8.6649 -6.5104 -4.8376 -4.2747 -4.2747 -2.9613
-2.7736 -2.7735
-10.8547 -8.6633 -8.6633 -6.5087 -4.8363 -4.2730 -4.2730 -2.9596
-2.7723 -2.7723
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.1041 -8.9093 -7.5326 -5.8405 -5.3899 -5.0750 -4.4967 -3.9366
-3.0075 -1.8462
-11.1024 -8.9077 -7.5309 -5.8388 -5.3883 -5.0737 -4.4950 -3.9349
-3.0062 -1.8451
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.6098 -9.8744 -7.0469 -6.3271 -5.3890 -4.7331 -4.6025 -3.9036
-2.6618 -1.3879
-10.6082 -9.8728 -7.0452 -6.3255 -5.3873 -4.7314 -4.6012 -3.9023
-2.6601 -1.3866
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.3627 -9.6284 -8.1786 -7.4564 -4.3658 -3.8446 -3.6679 -3.2621
-2.4620 -2.3078
-10.3611 -9.6268 -8.1769 -7.4548 -4.3646 -3.8430 -3.6666 -3.2604
-2.4603 -2.3065
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.8707 -9.1389 -9.1389 -8.4109 -3.8948 -3.1989 -3.1989 -2.5055
-2.1140 -2.0500
-9.8690 -9.1373 -9.1373 -8.4093 -3.8936 -3.1976 -3.1976 -2.5040
-2.1123 -2.0483
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.8707 -9.1389 -9.1389 -8.4109 -3.8948 -3.1989 -3.1989 -2.5053
-2.1140 -2.0500
-9.8690 -9.1373 -9.1373 -8.4093 -3.8936 -3.1976 -3.1976 -2.5038
-2.1124 -2.0482
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.3627 -9.6284 -8.1786 -7.4564 -4.3658 -3.8446 -3.6679 -3.2620
-2.4620 -2.3078
-10.3611 -9.6268 -8.1769 -7.4548 -4.3646 -3.8430 -3.6666 -3.2604
-2.4603 -2.3065
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.6098 -9.8744 -7.0469 -6.3271 -5.3890 -4.7331 -4.6025 -3.9036
-2.6616 -1.3880
-10.6082 -9.8728 -7.0452 -6.3255 -5.3873 -4.7314 -4.6012 -3.9023
-2.6601 -1.3867
the Fermi energy is -4.2514 ev
the Fermi energy is -4.2499 ev
! total energy = -49.51666941 Ry
Harris-Foulkes estimate = -49.51666927 Ry
estimated scf accuracy < 0.00000004 Ry
! total energy = -49.51666951 Ry
Harris-Foulkes estimate = -49.51666943 Ry
estimated scf accuracy < 0.00000010 Ry
The total energy is the sum of the following terms:
one-electron contribution = -144.99459258 Ry
hartree contribution = 73.05691003 Ry
xc contribution = -39.22068808 Ry
one-electron contribution = -144.99470963 Ry
hartree contribution = 73.05709366 Ry
xc contribution = -39.22075541 Ry
ewald contribution = 61.64192690 Ry
smearing contrib. (-TS) = -0.00022568 Ry
smearing contrib. (-TS) = -0.00022503 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000033 -0.00000032 0.00000109
atom 2 type 1 force = -0.00000040 -0.00000003 0.00000238
atom 3 type 1 force = 0.00000019 0.00000052 0.00000054
atom 4 type 1 force = -0.00000012 -0.00000016 -0.00000001
atom 1 type 1 force = 0.00000176 -0.00000156 -0.00000071
atom 2 type 1 force = -0.00000160 0.00000045 -0.00000073
atom 3 type 1 force = -0.00000017 0.00000140 0.00000000
atom 4 type 1 force = 0.00000001 -0.00000029 -0.00000008
Total force = 0.000003 Total SCF correction = 0.000008
Total force = 0.000003 Total SCF correction = 0.000018
SCF correction compared to forces is large: reduce conv_thr to get better values
Writing output data file Al001_bc2.save
init_run : 1.25s CPU 1.25s WALL ( 1 calls)
electrons : 14.74s CPU 14.81s WALL ( 1 calls)
forces : 0.58s CPU 0.58s WALL ( 1 calls)
init_run : 0.47s CPU 0.57s WALL ( 1 calls)
electrons : 4.61s CPU 5.59s WALL ( 1 calls)
forces : 0.25s CPU 0.28s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.81s CPU 0.82s WALL ( 1 calls)
potinit : 0.12s CPU 0.12s WALL ( 1 calls)
wfcinit : 0.24s CPU 0.27s WALL ( 1 calls)
potinit : 0.07s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 12.16s CPU 12.22s WALL ( 8 calls)
sum_band : 1.80s CPU 1.82s WALL ( 8 calls)
v_of_rho : 0.67s CPU 0.67s WALL ( 8 calls)
newd : 0.13s CPU 0.13s WALL ( 8 calls)
mix_rho : 0.03s CPU 0.03s WALL ( 8 calls)
c_bands : 3.85s CPU 4.76s WALL ( 8 calls)
sum_band : 0.50s CPU 0.56s WALL ( 8 calls)
v_of_rho : 0.21s CPU 0.21s WALL ( 8 calls)
newd : 0.04s CPU 0.06s WALL ( 8 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.24s CPU 0.24s WALL ( 324 calls)
cegterg : 11.94s CPU 12.01s WALL ( 144 calls)
init_us_2 : 0.12s CPU 0.09s WALL ( 324 calls)
cegterg : 3.73s CPU 4.64s WALL ( 144 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 144 calls)
addusdens : 0.12s CPU 0.13s WALL ( 8 calls)
addusdens : 0.04s CPU 0.06s WALL ( 8 calls)
Called by *egterg:
h_psi : 9.46s CPU 9.52s WALL ( 611 calls)
s_psi : 0.46s CPU 0.47s WALL ( 611 calls)
g_psi : 0.08s CPU 0.05s WALL ( 449 calls)
cdiaghg : 0.12s CPU 0.12s WALL ( 575 calls)
h_psi : 2.33s CPU 2.84s WALL ( 625 calls)
s_psi : 0.16s CPU 0.23s WALL ( 625 calls)
g_psi : 0.04s CPU 0.02s WALL ( 463 calls)
cdiaghg : 0.16s CPU 0.20s WALL ( 589 calls)
Called by h_psi:
h_psi:pot : 9.41s CPU 9.46s WALL ( 611 calls)
h_psi:calbec : 0.62s CPU 0.59s WALL ( 611 calls)
vloc_psi : 8.30s CPU 8.41s WALL ( 611 calls)
add_vuspsi : 0.48s CPU 0.47s WALL ( 611 calls)
h_psi:pot : 2.31s CPU 2.81s WALL ( 625 calls)
h_psi:calbec : 0.25s CPU 0.33s WALL ( 625 calls)
vloc_psi : 1.83s CPU 2.25s WALL ( 625 calls)
add_vuspsi : 0.22s CPU 0.23s WALL ( 625 calls)
General routines
calbec : 0.95s CPU 0.89s WALL ( 827 calls)
fft : 0.17s CPU 0.18s WALL ( 119 calls)
fftw : 8.76s CPU 8.87s WALL ( 10388 calls)
davcio : 0.00s CPU 0.01s WALL ( 18 calls)
calbec : 0.36s CPU 0.46s WALL ( 841 calls)
fft : 0.08s CPU 0.08s WALL ( 119 calls)
fftw : 1.76s CPU 2.23s WALL ( 10574 calls)
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
Parallel routines
fft_scatter : 0.80s CPU 0.77s WALL ( 10507 calls)
fft_scatter : 0.69s CPU 1.09s WALL ( 10693 calls)
PWSCF : 16.62s CPU 16.71s WALL
PWSCF : 5.42s CPU 6.54s WALL
This run was terminated on: 16: 3: 2 21Sep2016
This run was terminated on: 10:32:40 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

142
PW/examples/ESM_example/reference/Al001_bc2_efield.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0000 11.7222060 -11.3274866 0.3947194
-5.67 0.0000 13.7841182 -13.3089796 0.4751386
-5.50 0.0001 17.2317091 -16.6991587 0.5325504
-5.33 0.0001 22.0530938 -21.5085825 0.5445114
-5.17 0.0002 27.5684875 -27.0351022 0.5333854
-5.00 0.0003 33.0808146 -32.5594135 0.5214011
-4.83 0.0006 38.5946609 -38.0861362 0.5085247
-4.67 0.0009 44.1083460 -43.6103222 0.4980237
-4.50 0.0013 49.6205272 -49.1370455 0.4834817
-4.33 0.0019 55.1351968 -54.6613970 0.4737998
-4.17 0.0028 60.6457871 -60.1877605 0.4580266
-4.00 0.0041 66.1605742 -65.7126849 0.4478893
-3.83 0.0060 71.6695646 -71.2382649 0.4312997
-3.67 0.0087 77.1829897 -76.7641700 0.4188197
-3.50 0.0127 82.6898276 -82.2886093 0.4012182
-3.33 0.0186 88.1994993 -87.8157682 0.3837311
-3.17 0.0270 93.7021780 -93.3389067 0.3632713
-3.00 0.0390 99.2038755 -98.8673403 0.3365352
-2.83 0.0566 104.6973690 -104.3893100 0.3080589
-2.67 0.0827 110.1831167 -109.9187223 0.2643943
-2.50 0.1210 115.6560890 -115.4399791 0.2161099
-2.33 0.1767 121.1092201 -120.9697634 0.1394567
-2.17 0.2583 126.5368816 -126.4910451 0.0458364
-2.00 0.3783 131.9218824 -132.0203577 -0.0984753
-1.83 0.5524 137.2512274 -137.5425879 -0.2913605
-1.67 0.7986 142.4918453 -143.0704620 -0.5786167
-1.50 1.1386 147.6119236 -148.5946551 -0.9827314
-1.33 1.5969 152.5533091 -154.1201937 -1.5668846
-1.17 2.1876 157.2503660 -159.6476076 -2.3972416
-1.00 2.8871 161.6093319 -165.1725286 -3.5631967
-0.83 3.6162 165.5260083 -170.6931714 -5.1671632
-0.67 4.2642 168.8897986 -176.1508849 -7.2610862
-0.50 4.7504 171.6011147 -182.3133686 -10.7122539
-0.33 5.0613 173.5884484 -188.7680769 -15.1796286
-0.17 5.2277 174.7996249 -193.3715687 -18.5719438
0.00 5.2798 175.2137333 -194.9637171 -19.7499838
0.17 5.2280 174.8172090 -193.3880486 -18.5708396
0.33 5.0627 173.6235581 -188.8009894 -15.1774314
0.50 4.7538 171.6535261 -182.3628040 -10.7092779
0.67 4.2705 168.9589749 -176.2167180 -7.2577432
0.83 3.6255 165.6109881 -170.7755510 -5.1645629
1.00 2.8991 161.7086961 -165.2712961 -3.5626000
1.17 2.2015 157.3622895 -159.7629164 -2.4006269
1.33 1.6117 152.6756792 -154.2519103 -1.5762311
1.50 1.1534 147.7424854 -148.7428797 -1.0003943
1.67 0.8126 142.6283401 -143.2351388 -0.6067987
1.83 0.5651 137.3915070 -137.7237208 -0.3322138
2.00 0.3894 132.0639924 -132.2179977 -0.1540053
2.17 0.2677 126.6791100 -126.7050879 -0.0259779
2.33 0.1846 121.2501104 -121.2003602 0.0497502
2.50 0.1275 115.7944267 -115.6869430 0.1074837
2.67 0.0880 110.3179038 -110.1822606 0.1356432
2.83 0.0609 104.8277953 -104.6692137 0.1585816
3.00 0.0424 99.3292889 -99.1637993 0.1654896
3.17 0.0297 93.8220548 -93.6517714 0.1702834
3.33 0.0208 88.3134201 -88.1451274 0.1682928
3.50 0.0144 82.7974584 -82.6344534 0.1630049
3.67 0.0100 77.2840678 -77.1264148 0.1576530
3.83 0.0070 71.7638855 -71.6170982 0.1467873
4.00 0.0049 66.2479798 -66.1078112 0.1401686
4.17 0.0034 60.7261562 -60.5995805 0.1265757
4.33 0.0023 55.2084373 -55.0894138 0.1190235
4.50 0.0016 49.6865697 -49.5818373 0.1047325
4.67 0.0011 44.1671383 -44.0712500 0.0958883
4.83 0.0007 38.6461639 -38.5638745 0.0822893
5.00 0.0005 33.1249993 -33.0532809 0.0717185
5.17 0.0003 27.6053331 -27.5457569 0.0595762
5.33 0.0002 22.0825852 -22.0354194 0.0471658
5.50 0.0001 17.2538356 -17.1917542 0.0620815
5.67 0.0001 13.7988727 -13.6835486 0.1153241
5.83 0.0000 11.7295842 -11.5287401 0.2008441
-5.83 0.0000 11.7221828 -11.3274866 0.3946962
-5.67 0.0000 13.7840719 -13.3089796 0.4750923
-5.50 0.0001 17.2316397 -16.6991587 0.5324809
-5.33 0.0001 22.0530012 -21.5085825 0.5444188
-5.17 0.0002 27.5683717 -27.0351022 0.5332695
-5.00 0.0003 33.0806755 -32.5594135 0.5212620
-4.83 0.0006 38.5944985 -38.0861362 0.5083623
-4.67 0.0009 44.1081602 -43.6103222 0.4978380
-4.50 0.0013 49.6203180 -49.1370455 0.4832726
-4.33 0.0019 55.1349641 -54.6613970 0.4735671
-4.17 0.0028 60.6455307 -60.1877605 0.4577702
-4.00 0.0041 66.1602939 -65.7126849 0.4476090
-3.83 0.0060 71.6692601 -71.2382649 0.4309952
-3.67 0.0087 77.1826608 -76.7641700 0.4184908
-3.50 0.0127 82.6894741 -82.2886093 0.4008648
-3.33 0.0186 88.1991211 -87.8157682 0.3833530
-3.17 0.0270 93.7017752 -93.3389067 0.3628686
-3.00 0.0390 99.2034487 -98.8673403 0.3361084
-2.83 0.0566 104.6969191 -104.3893100 0.3076090
-2.67 0.0827 110.1826455 -109.9187223 0.2639231
-2.50 0.1210 115.6555995 -115.4399791 0.2156203
-2.33 0.1766 121.1087172 -120.9697634 0.1389539
-2.17 0.2582 126.5363736 -126.4910451 0.0453285
-2.00 0.3781 131.9213820 -132.0203577 -0.0989757
-1.83 0.5522 137.2507535 -137.5425879 -0.2918343
-1.67 0.7983 142.4914248 -143.0704620 -0.5790373
-1.50 1.1383 147.6115925 -148.5946551 -0.9830626
-1.33 1.5965 152.5531131 -154.1201937 -1.5670806
-1.17 2.1872 157.2503595 -159.6476076 -2.3972480
-1.00 2.8867 161.6095742 -165.1725286 -3.5629544
-0.83 3.6159 165.5265552 -170.6931714 -5.1666162
-0.67 4.2641 168.8906918 -176.1508849 -7.2601931
-0.50 4.7505 171.6023684 -182.3133686 -10.7110002
-0.33 5.0617 173.5900402 -188.7680769 -15.1780367
-0.17 5.2283 174.8014947 -193.3715687 -18.5700740
0.00 5.2805 175.2157910 -194.9637171 -19.7479262
0.17 5.2287 174.8193497 -193.3880486 -18.5686989
0.33 5.0632 173.6256794 -188.8009894 -15.1753101
0.50 4.7542 171.6555428 -182.3628040 -10.7072612
0.67 4.2707 168.9608284 -176.2167180 -7.2558897
0.83 3.6255 165.6126483 -170.7755510 -5.1629027
1.00 2.8990 161.7101574 -165.2712961 -3.5611387
1.17 2.2013 157.3635638 -159.7629164 -2.3993526
1.33 1.6115 152.6767881 -154.2519103 -1.5751222
1.50 1.1532 147.7434540 -148.7428797 -0.9994257
1.67 0.8125 142.6291930 -143.2351388 -0.6059458
1.83 0.5650 137.3922659 -137.7237208 -0.3314549
2.00 0.3893 132.0646752 -132.2179977 -0.1533225
2.17 0.2677 126.6797310 -126.7050879 -0.0253570
2.33 0.1845 121.2506804 -121.2003602 0.0503202
2.50 0.1275 115.7949538 -115.6869430 0.1080108
2.67 0.0880 110.3183941 -110.1822606 0.1361336
2.83 0.0608 104.8282532 -104.6692137 0.1590395
3.00 0.0424 99.3297175 -99.1637993 0.1659182
3.17 0.0297 93.8224563 -93.6517714 0.1706849
3.33 0.0208 88.3137960 -88.1451274 0.1686687
3.50 0.0144 82.7978096 -82.6344534 0.1633562
3.67 0.0100 77.2843949 -77.1264148 0.1579801
3.83 0.0070 71.7641887 -71.6170982 0.1470906
4.00 0.0049 66.2482594 -66.1078112 0.1404482
4.17 0.0034 60.7264123 -60.5995805 0.1268317
4.33 0.0023 55.2086699 -55.0894138 0.1192561
4.50 0.0016 49.6867789 -49.5818373 0.1049416
4.67 0.0011 44.1673241 -44.0712500 0.0960741
4.83 0.0007 38.6463264 -38.5638745 0.0824518
5.00 0.0005 33.1251385 -33.0532809 0.0718577
5.17 0.0003 27.6054490 -27.5457569 0.0596921
5.33 0.0002 22.0826779 -22.0354194 0.0472585
5.50 0.0001 17.2539051 -17.1917542 0.0621510
5.67 0.0001 13.7989190 -13.6835486 0.1153704
5.83 0.0000 11.7296074 -11.5287401 0.2008673
6.00 0.0000 11.0326925 -10.7376944 0.2949980

269
PW/examples/ESM_example/reference/Al001_bc2_efield.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 16: 3: 2
Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:32:40
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
@ -37,9 +26,11 @@ Warning: card / ignored
Found symmetry operation: I + ( -0.5000 0.0000 0.0000)
This is a supercell, fractional translations are disabled
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 187 187 54 8037 8037 1261
Max 188 188 56 8044 8044 1262
Sum 749 749 221 32157 32157 5047
@ -80,7 +71,7 @@ Warning: card / ignored
PseudoPot. # 1 for Al read from file:
/home/pietro/trunk/espresso/pseudo/Al.pbe-n-van.UPF
/home/pietro/espresso-svn/pseudo/Al.pbe-n-van.UPF
MD5 check sum: b11ded24487aef5bc42d5c7a2e22a7b6
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated by new atomic code, or converted to UPF format
@ -128,7 +119,9 @@ Warning: card / ignored
Dense grid: 32157 G-vectors FFT dimensions: ( 32, 32, 72)
Estimated max dynamical RAM per process > 35.50Mb
Estimated max dynamical RAM per process > 8.92Mb
Estimated total allocated dynamical RAM > 35.66Mb
Check: negative/imaginary core charge= -0.000012 0.000000
@ -140,267 +133,269 @@ Warning: card / ignored
negative rho (up, down): 1.687E-04 0.000E+00
Starting wfc are 16 randomized atomic wfcs
total cpu time spent up to now is 1.5 secs
total cpu time spent up to now is 1.2 secs
per-process dynamical memory: 29.9 Mb
per-process dynamical memory: 10.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.5
ethr = 1.00E-02, avg # of iterations = 2.6
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.64E-04, avg # of iterations = 4.1
ethr = 3.72E-04, avg # of iterations = 4.1
negative rho (up, down): 9.406E-05 0.000E+00
negative rho (up, down): 9.420E-05 0.000E+00
total cpu time spent up to now is 6.1 secs
total cpu time spent up to now is 3.1 secs
total energy = -49.25959695 Ry
Harris-Foulkes estimate = -49.27917250 Ry
estimated scf accuracy < 0.07897117 Ry
total energy = -49.25961679 Ry
Harris-Foulkes estimate = -49.27914450 Ry
estimated scf accuracy < 0.07879073 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.58E-04, avg # of iterations = 1.0
ethr = 6.57E-04, avg # of iterations = 1.0
negative rho (up, down): 9.050E-06 0.000E+00
negative rho (up, down): 9.348E-06 0.000E+00
total cpu time spent up to now is 7.7 secs
total cpu time spent up to now is 3.6 secs
total energy = -49.25065945 Ry
Harris-Foulkes estimate = -49.26176544 Ry
estimated scf accuracy < 0.02663278 Ry
total energy = -49.25065794 Ry
Harris-Foulkes estimate = -49.26177912 Ry
estimated scf accuracy < 0.02664505 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.22E-04, avg # of iterations = 1.7
negative rho (up, down): 9.444E-07 0.000E+00
negative rho (up, down): 1.107E-06 0.000E+00
total cpu time spent up to now is 9.1 secs
total cpu time spent up to now is 4.0 secs
total energy = -49.25435356 Ry
Harris-Foulkes estimate = -49.25462825 Ry
estimated scf accuracy < 0.00082656 Ry
total energy = -49.25436542 Ry
Harris-Foulkes estimate = -49.25464063 Ry
estimated scf accuracy < 0.00082897 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.89E-06, avg # of iterations = 5.9
ethr = 6.91E-06, avg # of iterations = 5.7
total cpu time spent up to now is 12.3 secs
negative rho (up, down): 1.069E-08 0.000E+00
total energy = -49.25550040 Ry
Harris-Foulkes estimate = -49.25556539 Ry
estimated scf accuracy < 0.00016056 Ry
total cpu time spent up to now is 5.6 secs
total energy = -49.25550148 Ry
Harris-Foulkes estimate = -49.25556434 Ry
estimated scf accuracy < 0.00015864 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.34E-06, avg # of iterations = 3.8
ethr = 1.32E-06, avg # of iterations = 3.8
total cpu time spent up to now is 14.4 secs
total cpu time spent up to now is 6.7 secs
total energy = -49.25548273 Ry
Harris-Foulkes estimate = -49.25559348 Ry
estimated scf accuracy < 0.00019831 Ry
total energy = -49.25548829 Ry
Harris-Foulkes estimate = -49.25558471 Ry
estimated scf accuracy < 0.00017306 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.34E-06, avg # of iterations = 2.2
ethr = 1.32E-06, avg # of iterations = 2.2
total cpu time spent up to now is 16.0 secs
total cpu time spent up to now is 7.6 secs
total energy = -49.25552837 Ry
Harris-Foulkes estimate = -49.25554275 Ry
estimated scf accuracy < 0.00003804 Ry
total energy = -49.25552816 Ry
Harris-Foulkes estimate = -49.25554257 Ry
estimated scf accuracy < 0.00003766 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.17E-07, avg # of iterations = 2.1
ethr = 3.14E-07, avg # of iterations = 2.1
total cpu time spent up to now is 17.6 secs
total cpu time spent up to now is 8.4 secs
total energy = -49.25552911 Ry
Harris-Foulkes estimate = -49.25553265 Ry
estimated scf accuracy < 0.00000740 Ry
total energy = -49.25552880 Ry
Harris-Foulkes estimate = -49.25553250 Ry
estimated scf accuracy < 0.00000718 Ry
iteration # 8 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.17E-08, avg # of iterations = 2.9
ethr = 5.99E-08, avg # of iterations = 3.0
total cpu time spent up to now is 19.7 secs
total cpu time spent up to now is 9.7 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.0681 -7.4926 -7.4926 -5.7844 -5.7844 -5.0247 -4.0070 -3.1345
-1.8401 -1.7894
-11.0696 -7.4941 -7.4941 -5.7859 -5.7859 -5.0258 -4.0085 -3.1360
-1.8416 -1.7906
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-10.8200 -8.6252 -7.2484 -5.5566 -5.1059 -4.7871 -4.2128 -3.6529
-2.7197 -1.5586
-10.8215 -8.6267 -7.2499 -5.5581 -5.1074 -4.7882 -4.2143 -3.6544
-2.7208 -1.5597
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.3258 -9.5903 -6.7628 -6.0431 -5.1052 -4.4493 -4.3146 -3.6157
-2.3780 -1.1003
-10.3272 -9.5918 -6.7642 -6.0445 -5.1067 -4.4508 -4.3157 -3.6168
-2.3795 -1.1015
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.3258 -9.5903 -6.7628 -6.0431 -5.1052 -4.4493 -4.3146 -3.6157
-2.3780 -1.1004
-10.3272 -9.5918 -6.7642 -6.0445 -5.1067 -4.4508 -4.3157 -3.6168
-2.3795 -1.1015
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-10.8200 -8.6252 -7.2484 -5.5566 -5.1059 -4.7871 -4.2128 -3.6529
-2.7197 -1.5586
-10.8215 -8.6267 -7.2499 -5.5581 -5.1074 -4.7882 -4.2143 -3.6544
-2.7208 -1.5597
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.0681 -7.4926 -7.4926 -5.7844 -5.7844 -5.0247 -4.0070 -3.1345
-1.8400 -1.7894
-11.0696 -7.4941 -7.4941 -5.7859 -5.7859 -5.0258 -4.0085 -3.1360
-1.8415 -1.7905
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-10.8200 -8.6252 -7.2484 -5.5566 -5.1059 -4.7871 -4.2128 -3.6529
-2.7197 -1.5586
-10.8215 -8.6267 -7.2499 -5.5581 -5.1074 -4.7882 -4.2143 -3.6544
-2.7208 -1.5597
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.5722 -8.3809 -8.3809 -6.2263 -4.5497 -3.9908 -3.9908 -2.6779
-2.4858 -2.4857
-10.5737 -8.3824 -8.3823 -6.2278 -4.5508 -3.9923 -3.9923 -2.6794
-2.4869 -2.4868
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.0786 -9.3443 -7.8945 -7.1723 -4.0779 -3.5608 -3.3800 -2.9784
-2.1784 -2.0200
-10.0801 -9.3458 -7.8960 -7.1738 -4.0790 -3.5623 -3.3811 -2.9799
-2.1799 -2.0211
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.0786 -9.3443 -7.8945 -7.1723 -4.0779 -3.5608 -3.3800 -2.9784
-2.1784 -2.0200
-10.0801 -9.3458 -7.8960 -7.1738 -4.0790 -3.5623 -3.3811 -2.9799
-2.1799 -2.0211
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.5722 -8.3809 -8.3809 -6.2263 -4.5497 -3.9908 -3.9908 -2.6779
-2.4858 -2.4857
-10.5737 -8.3824 -8.3823 -6.2278 -4.5508 -3.9923 -3.9923 -2.6794
-2.4868 -2.4868
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-10.8200 -8.6252 -7.2484 -5.5566 -5.1059 -4.7871 -4.2128 -3.6529
-2.7197 -1.5586
-10.8215 -8.6267 -7.2499 -5.5581 -5.1074 -4.7882 -4.2143 -3.6544
-2.7208 -1.5597
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.3258 -9.5903 -6.7628 -6.0431 -5.1052 -4.4493 -4.3146 -3.6157
-2.3780 -1.1003
-10.3272 -9.5918 -6.7642 -6.0445 -5.1067 -4.4508 -4.3157 -3.6168
-2.3795 -1.1014
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.0786 -9.3443 -7.8945 -7.1723 -4.0779 -3.5608 -3.3800 -2.9784
-2.1783 -2.0200
-10.0801 -9.3458 -7.8960 -7.1738 -4.0790 -3.5623 -3.3811 -2.9799
-2.1799 -2.0211
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.5866 -8.8548 -8.8548 -8.1268 -3.6070 -2.9110 -2.9110 -2.2177
-1.8305 -1.7666
-9.5881 -8.8563 -8.8563 -8.1283 -3.6081 -2.9121 -2.9121 -2.2186
-1.8320 -1.7682
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.5866 -8.8548 -8.8548 -8.1268 -3.6070 -2.9110 -2.9110 -2.2175
-1.8305 -1.7667
-9.5881 -8.8563 -8.8563 -8.1283 -3.6081 -2.9121 -2.9121 -2.2184
-1.8320 -1.7681
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.0786 -9.3443 -7.8945 -7.1723 -4.0779 -3.5608 -3.3800 -2.9784
-2.1784 -2.0200
-10.0801 -9.3458 -7.8960 -7.1738 -4.0790 -3.5623 -3.3811 -2.9799
-2.1799 -2.0211
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.3258 -9.5903 -6.7628 -6.0431 -5.1052 -4.4493 -4.3146 -3.6157
-2.3778 -1.1004
-10.3272 -9.5918 -6.7642 -6.0445 -5.1067 -4.4508 -4.3157 -3.6168
-2.3795 -1.1014
the Fermi energy is -3.9566 ev
the Fermi energy is -3.9580 ev
! total energy = -49.25553007 Ry
Harris-Foulkes estimate = -49.25553054 Ry
estimated scf accuracy < 0.00000071 Ry
! total energy = -49.25553025 Ry
Harris-Foulkes estimate = -49.25553047 Ry
estimated scf accuracy < 0.00000033 Ry
The total energy is the sum of the following terms:
one-electron contribution = -144.71549509 Ry
hartree contribution = 73.03870166 Ry
xc contribution = -39.21801520 Ry
one-electron contribution = -144.71650132 Ry
hartree contribution = 73.03988282 Ry
xc contribution = -39.21819077 Ry
ewald contribution = 61.64192690 Ry
smearing contrib. (-TS) = -0.00264834 Ry
smearing contrib. (-TS) = -0.00264789 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000046 0.00000035 0.00574962
atom 2 type 1 force = -0.00000052 -0.00000016 0.00574823
atom 3 type 1 force = -0.00000066 -0.00000002 0.00575016
atom 4 type 1 force = 0.00000072 -0.00000017 0.00575034
atom 1 type 1 force = -0.00000062 -0.00000098 0.00575498
atom 2 type 1 force = 0.00000049 0.00000055 0.00575541
atom 3 type 1 force = 0.00000102 0.00000076 0.00575443
atom 4 type 1 force = -0.00000088 -0.00000033 0.00575490
Total force = 0.011499 Total SCF correction = 0.000197
Total force = 0.011510 Total SCF correction = 0.000320
Writing output data file Al001_bc2_efield.save
init_run : 1.48s CPU 1.49s WALL ( 1 calls)
electrons : 18.20s CPU 18.27s WALL ( 1 calls)
forces : 0.69s CPU 0.69s WALL ( 1 calls)
init_run : 0.58s CPU 1.13s WALL ( 1 calls)
electrons : 5.62s CPU 8.55s WALL ( 1 calls)
forces : 0.32s CPU 0.52s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.92s CPU 0.93s WALL ( 1 calls)
potinit : 0.16s CPU 0.16s WALL ( 1 calls)
wfcinit : 0.32s CPU 0.67s WALL ( 1 calls)
potinit : 0.08s CPU 0.15s WALL ( 1 calls)
Called by electrons:
c_bands : 14.90s CPU 14.94s WALL ( 9 calls)
sum_band : 2.30s CPU 2.33s WALL ( 9 calls)
v_of_rho : 0.84s CPU 0.85s WALL ( 9 calls)
newd : 0.18s CPU 0.18s WALL ( 9 calls)
mix_rho : 0.05s CPU 0.04s WALL ( 9 calls)
c_bands : 4.71s CPU 7.14s WALL ( 9 calls)
sum_band : 0.54s CPU 0.91s WALL ( 9 calls)
v_of_rho : 0.28s CPU 0.39s WALL ( 9 calls)
newd : 0.08s CPU 0.10s WALL ( 9 calls)
mix_rho : 0.02s CPU 0.03s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.27s CPU 0.29s WALL ( 360 calls)
cegterg : 14.64s CPU 14.69s WALL ( 162 calls)
init_us_2 : 0.06s CPU 0.11s WALL ( 360 calls)
cegterg : 4.60s CPU 6.93s WALL ( 162 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 162 calls)
addusdens : 0.15s CPU 0.16s WALL ( 9 calls)
addusdens : 0.06s CPU 0.07s WALL ( 9 calls)
Called by *egterg:
h_psi : 11.44s CPU 11.55s WALL ( 651 calls)
s_psi : 0.61s CPU 0.59s WALL ( 651 calls)
g_psi : 0.06s CPU 0.06s WALL ( 471 calls)
cdiaghg : 0.13s CPU 0.14s WALL ( 615 calls)
h_psi : 2.94s CPU 4.57s WALL ( 650 calls)
s_psi : 0.22s CPU 0.26s WALL ( 650 calls)
g_psi : 0.02s CPU 0.02s WALL ( 470 calls)
cdiaghg : 0.20s CPU 0.36s WALL ( 614 calls)
Called by h_psi:
h_psi:pot : 11.37s CPU 11.49s WALL ( 651 calls)
h_psi:calbec : 0.63s CPU 0.73s WALL ( 651 calls)
vloc_psi : 10.12s CPU 10.18s WALL ( 651 calls)
add_vuspsi : 0.62s CPU 0.58s WALL ( 651 calls)
h_psi:pot : 2.90s CPU 4.54s WALL ( 650 calls)
h_psi:calbec : 0.30s CPU 0.46s WALL ( 650 calls)
vloc_psi : 2.37s CPU 3.81s WALL ( 650 calls)
add_vuspsi : 0.22s CPU 0.26s WALL ( 650 calls)
General routines
calbec : 0.99s CPU 1.07s WALL ( 885 calls)
fft : 0.23s CPU 0.25s WALL ( 132 calls)
fftw : 10.76s CPU 10.81s WALL ( 11534 calls)
davcio : 0.00s CPU 0.01s WALL ( 18 calls)
calbec : 0.46s CPU 0.79s WALL ( 884 calls)
fft : 0.11s CPU 0.26s WALL ( 132 calls)
fftw : 2.34s CPU 3.98s WALL ( 11500 calls)
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
Parallel routines
fft_scatter : 0.88s CPU 0.92s WALL ( 11666 calls)
fft_scatter : 1.15s CPU 2.82s WALL ( 11632 calls)
PWSCF : 20.44s CPU 20.55s WALL
PWSCF : 6.60s CPU 10.29s WALL
This run was terminated on: 16: 3:23 21Sep2016
This run was terminated on: 10:32:51 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

144
PW/examples/ESM_example/reference/Al001_bc3.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0000 277.7731808 -277.7717710 0.0014098
-5.67 0.0000 337.9051267 -337.9062557 -0.0011290
-5.50 0.0001 380.8990790 -380.8981149 0.0009641
-5.33 0.0002 397.1961867 -397.1966961 -0.0005095
-5.17 0.0003 397.2936716 -397.2935377 0.0001338
-5.00 0.0004 397.1853497 -397.1851354 0.0002142
-4.83 0.0006 397.2991255 -397.3000621 -0.0009367
-4.67 0.0010 397.1843869 -397.1837723 0.0006146
-4.50 0.0014 397.2941089 -397.2963404 -0.0022315
-4.33 0.0021 397.1922053 -397.1921288 0.0000765
-4.17 0.0031 397.2799323 -397.2839621 -0.0040298
-4.00 0.0045 397.2053272 -397.2076238 -0.0022966
-3.83 0.0065 397.2590510 -397.2663261 -0.0072751
-3.67 0.0093 397.2181952 -397.2262680 -0.0080728
-3.50 0.0135 397.2335698 -397.2477542 -0.0141844
-3.33 0.0196 397.2234169 -397.2436821 -0.0202652
-3.17 0.0283 397.2029359 -397.2324089 -0.0294731
-3.00 0.0406 397.2109703 -397.2561705 -0.0452002
-2.83 0.0586 397.1604571 -397.2232969 -0.0628397
-2.67 0.0852 397.1655088 -397.2615777 -0.0960689
-2.50 0.1240 397.0874166 -397.2216098 -0.1341931
-2.33 0.1804 397.0584555 -397.2597112 -0.2012557
-2.17 0.2626 396.9408099 -397.2265656 -0.2857557
-2.00 0.3833 396.8305408 -397.2522337 -0.4216929
-1.83 0.5581 396.6288475 -397.2357759 -0.6069284
-1.67 0.8047 396.3546399 -397.2420704 -0.8874305
-1.50 1.1448 395.9603246 -397.2460495 -1.2857249
-1.33 1.6029 395.3676285 -397.2326056 -1.8649771
-1.17 2.1930 394.5632968 -397.2546905 -2.6913936
-1.00 2.8917 393.3752770 -397.2294435 -3.8541665
-0.83 3.6200 391.7956724 -397.2514074 -5.4557350
-0.67 4.2675 389.6095044 -397.1572748 -7.5477703
-0.50 4.7535 386.8201394 -397.8177719 -10.9976325
-0.33 5.0647 383.2643994 -398.7285266 -15.4641272
-0.17 5.2316 378.9621970 -397.8183310 -18.8561340
0.00 5.2838 373.8465198 -393.8809497 -20.0344299
0.17 5.2316 367.9195987 -386.7757514 -18.8561527
0.33 5.0647 361.2108413 -376.6750049 -15.4641635
0.50 4.7535 353.6951808 -364.6928658 -10.9976849
0.67 4.2675 345.4969566 -353.0447933 -7.5478367
0.83 3.6200 336.5959675 -342.0517801 -5.4558126
1.00 2.8917 327.1945938 -331.0488463 -3.8542525
1.17 2.1930 317.2988131 -319.9902986 -2.6914854
1.33 1.6028 307.1088913 -308.9739635 -1.8650722
1.50 1.1448 296.6401289 -297.9259503 -1.2858215
1.67 0.8047 286.0104684 -286.8979955 -0.8875271
1.83 0.5581 275.2579740 -275.8649978 -0.6070238
2.00 0.3833 264.3988001 -264.8205867 -0.4217866
2.17 0.2626 253.5181854 -253.8040326 -0.2858472
2.33 0.1804 242.5435327 -242.7448775 -0.2013447
2.50 0.1240 231.6054977 -231.7397775 -0.1342798
2.67 0.0852 220.5777170 -220.6738703 -0.0961533
2.83 0.0586 209.6067700 -209.6696920 -0.0629220
3.00 0.0406 198.5641535 -198.6094341 -0.0452806
3.17 0.0283 187.5631825 -187.5927342 -0.0295517
3.33 0.0196 176.5313362 -176.5516785 -0.0203424
3.50 0.0135 165.4955134 -165.5097737 -0.0142602
3.67 0.0093 154.4906343 -154.4987819 -0.0081476
3.83 0.0065 143.4161532 -143.4235021 -0.0073489
4.00 0.0045 132.4449678 -132.4473374 -0.0023696
4.17 0.0031 121.3337419 -121.3378441 -0.0041022
4.33 0.0021 110.3931517 -110.3931471 0.0000046
4.50 0.0014 99.2547044 -99.2570074 -0.0023030
4.67 0.0010 88.3328085 -88.3322651 0.0005434
4.83 0.0006 77.1834061 -77.1844137 -0.0010077
5.00 0.0004 66.2621675 -66.2620241 0.0001435
5.17 0.0003 55.1218495 -55.1217864 0.0000631
5.33 0.0002 44.1811908 -44.1817708 -0.0005801
5.50 0.0001 50.8281626 -50.8272631 0.0008996
5.67 0.0000 86.9195601 -86.9207376 -0.0011775
5.83 0.0000 142.9203047 -142.9189208 0.0013839
6.00 0.0000 209.6535400 -209.6549270 -0.0013870
-5.83 0.0000 277.7731166 -277.7717710 0.0013456
-5.67 0.0000 337.9050475 -337.9062557 -0.0012082
-5.50 0.0001 380.8989891 -380.8981149 0.0008742
-5.33 0.0002 397.1960928 -397.1966961 -0.0006034
-5.17 0.0003 397.2935775 -397.2935377 0.0000398
-5.00 0.0004 397.1852555 -397.1851354 0.0001201
-4.83 0.0006 397.2990311 -397.3000621 -0.0010310
-4.67 0.0010 397.1842922 -397.1837723 0.0005199
-4.50 0.0014 397.2940137 -397.2963404 -0.0023267
-4.33 0.0021 397.1921095 -397.1921288 -0.0000193
-4.17 0.0031 397.2798355 -397.2839621 -0.0041266
-4.00 0.0045 397.2052289 -397.2076238 -0.0023949
-3.83 0.0065 397.2589507 -397.2663261 -0.0073754
-3.67 0.0093 397.2180920 -397.2262680 -0.0081760
-3.50 0.0135 397.2334623 -397.2477542 -0.0142918
-3.33 0.0197 397.2233031 -397.2436821 -0.0203790
-3.17 0.0283 397.2028127 -397.2324089 -0.0295963
-3.00 0.0407 397.2108333 -397.2561705 -0.0453372
-2.83 0.0587 397.1603002 -397.2232969 -0.0629967
-2.67 0.0853 397.1653235 -397.2615777 -0.0962542
-2.50 0.1241 397.0871918 -397.2216098 -0.1344180
-2.33 0.1805 397.0581767 -397.2597112 -0.2015345
-2.17 0.2628 396.9404580 -397.2265656 -0.2861075
-2.00 0.3835 396.8300911 -397.2522337 -0.4221426
-1.83 0.5583 396.6282677 -397.2357759 -0.6075082
-1.67 0.8050 396.3538886 -397.2420704 -0.8881818
-1.50 1.1452 395.9593499 -397.2460495 -1.2866996
-1.33 1.6033 395.3663672 -397.2326056 -1.8662384
-1.17 2.1935 394.5616772 -397.2546905 -2.6930133
-1.00 2.8921 393.3732265 -397.2294435 -3.8562170
-0.83 3.6202 391.7931312 -397.2514074 -5.4582762
-0.67 4.2674 389.6064423 -397.1572748 -7.5508324
-0.50 4.7530 386.8165744 -397.8177719 -11.0011975
-0.33 5.0638 383.2604110 -398.7285266 -15.4681156
-0.17 5.2303 378.9579272 -397.8183310 -18.8604038
0.00 5.2825 373.8421567 -393.8809497 -20.0387930
0.17 5.2303 367.9153469 -386.7757514 -18.8604044
0.33 5.0638 361.2068881 -376.6750049 -15.4681168
0.50 4.7530 353.6916670 -364.6928658 -11.0011988
0.67 4.2674 345.4939603 -353.0447933 -7.5508330
0.83 3.6202 336.5935052 -342.0517801 -5.4582749
1.00 2.8921 327.1926338 -331.0488463 -3.8562125
1.17 2.1935 317.2972940 -319.9902986 -2.6930046
1.33 1.6033 307.1077389 -308.9739635 -1.8662246
1.50 1.1452 296.6392698 -297.9259503 -1.2866805
1.67 0.8050 286.0098377 -286.8979955 -0.8881578
1.83 0.5583 275.2575180 -275.8649978 -0.6074799
2.00 0.3836 264.3984758 -264.8205867 -0.4221109
2.17 0.2628 253.5179591 -253.8040326 -0.2860735
2.33 0.1805 242.5433784 -242.7448775 -0.2014991
2.50 0.1241 231.6053955 -231.7397775 -0.1343820
2.67 0.0853 220.5776519 -220.6738703 -0.0962184
2.83 0.0587 209.6067305 -209.6696920 -0.0629615
3.00 0.0407 198.5641311 -198.6094341 -0.0453030
3.17 0.0283 187.5631710 -187.5927342 -0.0295632
3.33 0.0197 176.5313313 -176.5516785 -0.0203472
3.50 0.0135 165.4955124 -165.5097737 -0.0142613
3.67 0.0093 154.4906351 -154.4987819 -0.0081468
3.83 0.0065 143.4161549 -143.4235021 -0.0073473
4.00 0.0045 132.4449697 -132.4473374 -0.0023677
4.17 0.0031 121.3337437 -121.3378441 -0.0041003
4.33 0.0021 110.3931533 -110.3931471 0.0000062
4.50 0.0014 99.2547057 -99.2570074 -0.0023017
4.67 0.0010 88.3328094 -88.3322651 0.0005443
4.83 0.0006 77.1834067 -77.1844137 -0.0010070
5.00 0.0004 66.2621680 -66.2620241 0.0001439
5.17 0.0003 55.1218498 -55.1217864 0.0000634
5.33 0.0002 44.1811909 -44.1817708 -0.0005800
5.50 0.0001 50.8281587 -50.8272631 0.0008956
5.67 0.0000 86.9195454 -86.9207376 -0.0011922
5.83 0.0000 142.9202750 -142.9189208 0.0013542
6.00 0.0000 209.6534930 -209.6549270 -0.0014339

265
PW/examples/ESM_example/reference/Al001_bc3.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 16: 3:23
Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:32:51
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
@ -37,9 +26,11 @@ Warning: card / ignored
Found symmetry operation: I + ( -0.5000 0.0000 0.0000)
This is a supercell, fractional translations are disabled
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 187 187 54 8037 8037 1261
Max 188 188 56 8044 8044 1262
Sum 749 749 221 32157 32157 5047
@ -79,7 +70,7 @@ Warning: card / ignored
PseudoPot. # 1 for Al read from file:
/home/pietro/trunk/espresso/pseudo/Al.pbe-n-van.UPF
/home/pietro/espresso-svn/pseudo/Al.pbe-n-van.UPF
MD5 check sum: b11ded24487aef5bc42d5c7a2e22a7b6
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated by new atomic code, or converted to UPF format
@ -127,7 +118,9 @@ Warning: card / ignored
Dense grid: 32157 G-vectors FFT dimensions: ( 32, 32, 72)
Estimated max dynamical RAM per process > 35.50Mb
Estimated max dynamical RAM per process > 8.92Mb
Estimated total allocated dynamical RAM > 35.66Mb
Check: negative/imaginary core charge= -0.000012 0.000000
@ -139,268 +132,268 @@ Warning: card / ignored
negative rho (up, down): 1.687E-04 0.000E+00
Starting wfc are 16 randomized atomic wfcs
total cpu time spent up to now is 1.6 secs
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 29.9 Mb
per-process dynamical memory: 10.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.7
ethr = 1.00E-02, avg # of iterations = 2.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.02E-04, avg # of iterations = 7.7
ethr = 2.01E-04, avg # of iterations = 7.8
negative rho (up, down): 9.183E-05 0.000E+00
negative rho (up, down): 9.304E-05 0.000E+00
total cpu time spent up to now is 6.5 secs
total cpu time spent up to now is 4.3 secs
total energy = -49.52172463 Ry
Harris-Foulkes estimate = -49.53851829 Ry
estimated scf accuracy < 0.06955917 Ry
total energy = -49.52178226 Ry
Harris-Foulkes estimate = -49.53859668 Ry
estimated scf accuracy < 0.06967199 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.80E-04, avg # of iterations = 1.0
ethr = 5.81E-04, avg # of iterations = 1.0
negative rho (up, down): 2.654E-06 0.000E+00
negative rho (up, down): 3.112E-06 0.000E+00
total cpu time spent up to now is 7.7 secs
total cpu time spent up to now is 5.1 secs
total energy = -49.51194538 Ry
Harris-Foulkes estimate = -49.52332580 Ry
estimated scf accuracy < 0.02628613 Ry
total energy = -49.51197095 Ry
Harris-Foulkes estimate = -49.52337712 Ry
estimated scf accuracy < 0.02633764 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.19E-04, avg # of iterations = 1.4
negative rho (up, down): 1.027E-08 0.000E+00
negative rho (up, down): 3.039E-08 0.000E+00
total cpu time spent up to now is 8.8 secs
total cpu time spent up to now is 5.7 secs
total energy = -49.51502404 Ry
Harris-Foulkes estimate = -49.51522114 Ry
estimated scf accuracy < 0.00058279 Ry
total energy = -49.51506792 Ry
Harris-Foulkes estimate = -49.51526782 Ry
estimated scf accuracy < 0.00058589 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.86E-06, avg # of iterations = 13.0
ethr = 4.88E-06, avg # of iterations = 12.9
total cpu time spent up to now is 13.1 secs
total cpu time spent up to now is 8.1 secs
total energy = -49.51683347 Ry
Harris-Foulkes estimate = -49.51683255 Ry
estimated scf accuracy < 0.00002747 Ry
total energy = -49.51683224 Ry
Harris-Foulkes estimate = -49.51682891 Ry
estimated scf accuracy < 0.00002502 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.29E-07, avg # of iterations = 8.7
ethr = 2.08E-07, avg # of iterations = 9.0
total cpu time spent up to now is 16.1 secs
total cpu time spent up to now is 10.1 secs
total energy = -49.51687681 Ry
Harris-Foulkes estimate = -49.51688951 Ry
estimated scf accuracy < 0.00002164 Ry
total energy = -49.51687532 Ry
Harris-Foulkes estimate = -49.51688189 Ry
estimated scf accuracy < 0.00001704 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.80E-07, avg # of iterations = 4.6
ethr = 1.42E-07, avg # of iterations = 4.5
total cpu time spent up to now is 18.2 secs
total cpu time spent up to now is 11.3 secs
total energy = -49.51686640 Ry
Harris-Foulkes estimate = -49.51690355 Ry
estimated scf accuracy < 0.00006322 Ry
total energy = -49.51686925 Ry
Harris-Foulkes estimate = -49.51689724 Ry
estimated scf accuracy < 0.00005262 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.80E-07, avg # of iterations = 3.4
ethr = 1.42E-07, avg # of iterations = 3.2
total cpu time spent up to now is 20.1 secs
total cpu time spent up to now is 12.0 secs
total energy = -49.51687973 Ry
Harris-Foulkes estimate = -49.51688721 Ry
estimated scf accuracy < 0.00001854 Ry
total energy = -49.51687966 Ry
Harris-Foulkes estimate = -49.51688279 Ry
estimated scf accuracy < 0.00000707 Ry
iteration # 8 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.55E-07, avg # of iterations = 1.0
ethr = 5.89E-08, avg # of iterations = 1.1
total cpu time spent up to now is 21.2 secs
total cpu time spent up to now is 12.6 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.3709 -7.7953 -7.7953 -6.0873 -6.0873 -5.3255 -4.3099 -3.4374
-2.1419 -2.0904
-11.3691 -7.7935 -7.7935 -6.0854 -6.0854 -5.3242 -4.3080 -3.4355
-2.1403 -2.0892
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.1228 -8.9280 -7.5512 -5.8595 -5.4087 -5.0878 -4.5157 -3.9558
-3.0203 -1.8596
-11.1209 -8.9261 -7.5493 -5.8576 -5.4068 -5.0866 -4.5138 -3.9539
-3.0188 -1.8583
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.6285 -9.8931 -7.0655 -6.3458 -5.4081 -4.7522 -4.6154 -3.9165
-2.6809 -1.4014
-10.6267 -9.8912 -7.0637 -6.3440 -5.4062 -4.7503 -4.6141 -3.9153
-2.6789 -1.4002
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.6285 -9.8931 -7.0655 -6.3458 -5.4081 -4.7522 -4.6154 -3.9165
-2.6809 -1.4014
-10.6267 -9.8912 -7.0637 -6.3440 -5.4062 -4.7503 -4.6141 -3.9153
-2.6786 -1.3995
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.1228 -8.9280 -7.5512 -5.8595 -5.4087 -5.0878 -4.5157 -3.9558
-3.0201 -1.8596
-11.1209 -8.9261 -7.5493 -5.8576 -5.4068 -5.0866 -4.5138 -3.9539
-3.0191 -1.8583
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.3709 -7.7953 -7.7953 -6.0873 -6.0873 -5.3255 -4.3099 -3.4374
-2.1422 -2.0904
-11.3691 -7.7935 -7.7935 -6.0854 -6.0854 -5.3242 -4.3080 -3.4355
-2.1403 -2.0892
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.1228 -8.9280 -7.5512 -5.8595 -5.4087 -5.0878 -4.5157 -3.9558
-3.0202 -1.8595
-11.1209 -8.9261 -7.5493 -5.8576 -5.4068 -5.0866 -4.5138 -3.9539
-3.0188 -1.8583
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.8750 -8.6836 -8.6836 -6.5291 -4.8505 -4.2937 -4.2937 -2.9807
-2.7861 -2.7861
-10.8732 -8.6818 -8.6818 -6.5273 -4.8492 -4.2918 -4.2918 -2.9787
-2.7851 -2.7851
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.3814 -9.6471 -8.1972 -7.4751 -4.3787 -3.8637 -3.6807 -3.2809
-2.4809 -2.3206
-10.3796 -9.6452 -8.1954 -7.4733 -4.3775 -3.8618 -3.6793 -3.2790
-2.4792 -2.3194
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.3814 -9.6471 -8.1972 -7.4751 -4.3787 -3.8637 -3.6808 -3.2809
-2.4811 -2.3206
-10.3796 -9.6452 -8.1954 -7.4733 -4.3775 -3.8618 -3.6793 -3.2790
-2.4791 -2.3194
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.8750 -8.6836 -8.6836 -6.5291 -4.8505 -4.2937 -4.2937 -2.9808
-2.7863 -2.7863
-10.8732 -8.6818 -8.6818 -6.5273 -4.8492 -4.2918 -4.2918 -2.9787
-2.7851 -2.7850
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.1228 -8.9280 -7.5512 -5.8595 -5.4087 -5.0878 -4.5157 -3.9558
-3.0201 -1.8596
-11.1209 -8.9261 -7.5493 -5.8576 -5.4068 -5.0866 -4.5138 -3.9539
-3.0191 -1.8583
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.6285 -9.8931 -7.0655 -6.3458 -5.4081 -4.7522 -4.6154 -3.9165
-2.6805 -1.4007
-10.6267 -9.8912 -7.0637 -6.3440 -5.4062 -4.7503 -4.6141 -3.9153
-2.6786 -1.4001
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.3814 -9.6471 -8.1972 -7.4751 -4.3787 -3.8637 -3.6806 -3.2809
-2.4809 -2.3206
-10.3796 -9.6452 -8.1954 -7.4733 -4.3775 -3.8618 -3.6793 -3.2790
-2.4790 -2.3194
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.8894 -9.1576 -9.1576 -8.4296 -3.9078 -3.2118 -3.2117 -2.5183
-2.1334 -2.0695
-9.8875 -9.1558 -9.1557 -8.4278 -3.9066 -3.2105 -3.2105 -2.5169
-2.1315 -2.0675
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.8894 -9.1576 -9.1576 -8.4296 -3.9078 -3.2118 -3.2117 -2.5182
-2.1334 -2.0694
-9.8875 -9.1558 -9.1557 -8.4278 -3.9066 -3.2105 -3.2105 -2.5166
-2.1315 -2.0673
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.3814 -9.6471 -8.1972 -7.4751 -4.3787 -3.8637 -3.6808 -3.2810
-2.4809 -2.3206
-10.3796 -9.6452 -8.1954 -7.4733 -4.3775 -3.8618 -3.6793 -3.2792
-2.4794 -2.3191
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.6285 -9.8931 -7.0655 -6.3458 -5.4081 -4.7522 -4.6154 -3.9165
-2.6808 -1.4014
-10.6267 -9.8912 -7.0637 -6.3440 -5.4062 -4.7503 -4.6141 -3.9153
-2.6787 -1.3994
the Fermi energy is -4.2587 ev
the Fermi energy is -4.2571 ev
! total energy = -49.51688057 Ry
Harris-Foulkes estimate = -49.51688150 Ry
estimated scf accuracy < 0.00000085 Ry
! total energy = -49.51688091 Ry
Harris-Foulkes estimate = -49.51688062 Ry
estimated scf accuracy < 0.00000009 Ry
The total energy is the sum of the following terms:
one-electron contribution = -320.16309250 Ry
hartree contribution = 160.63576170 Ry
xc contribution = -39.21900121 Ry
one-electron contribution = -320.16085154 Ry
hartree contribution = 160.63316951 Ry
xc contribution = -39.21864974 Ry
ewald contribution = 149.23209722 Ry
smearing contrib. (-TS) = -0.00264578 Ry
smearing contrib. (-TS) = -0.00264637 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000159 -0.00000105 0.00000026
atom 2 type 1 force = 0.00000183 0.00000258 -0.00000029
atom 3 type 1 force = -0.00000225 -0.00000032 0.00000156
atom 4 type 1 force = 0.00000201 -0.00000122 -0.00000023
atom 1 type 1 force = 0.00000074 -0.00000180 -0.00000052
atom 2 type 1 force = -0.00000146 0.00000268 0.00000090
atom 3 type 1 force = 0.00000059 0.00000127 0.00000206
atom 4 type 1 force = 0.00000012 -0.00000215 0.00000012
Total force = 0.000005 Total SCF correction = 0.000014
Total force = 0.000005 Total SCF correction = 0.000005
SCF correction compared to forces is large: reduce conv_thr to get better values
Writing output data file Al001_bc3.save
init_run : 1.55s CPU 1.56s WALL ( 1 calls)
electrons : 19.62s CPU 19.66s WALL ( 1 calls)
forces : 0.45s CPU 0.45s WALL ( 1 calls)
init_run : 0.52s CPU 0.62s WALL ( 1 calls)
electrons : 8.42s CPU 11.94s WALL ( 1 calls)
forces : 0.27s CPU 0.31s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.98s CPU 0.99s WALL ( 1 calls)
potinit : 0.16s CPU 0.16s WALL ( 1 calls)
wfcinit : 0.28s CPU 0.32s WALL ( 1 calls)
potinit : 0.07s CPU 0.08s WALL ( 1 calls)
Called by electrons:
c_bands : 16.99s CPU 17.01s WALL ( 9 calls)
sum_band : 1.82s CPU 1.83s WALL ( 9 calls)
v_of_rho : 0.71s CPU 0.72s WALL ( 9 calls)
newd : 0.14s CPU 0.15s WALL ( 9 calls)
mix_rho : 0.03s CPU 0.03s WALL ( 9 calls)
c_bands : 7.52s CPU 10.66s WALL ( 9 calls)
sum_band : 0.59s CPU 0.85s WALL ( 9 calls)
v_of_rho : 0.24s CPU 0.32s WALL ( 9 calls)
newd : 0.06s CPU 0.08s WALL ( 9 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.23s CPU 0.24s WALL ( 360 calls)
cegterg : 16.79s CPU 16.80s WALL ( 162 calls)
init_us_2 : 0.08s CPU 0.11s WALL ( 360 calls)
cegterg : 7.35s CPU 10.38s WALL ( 162 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 162 calls)
addusdens : 0.13s CPU 0.13s WALL ( 9 calls)
addusdens : 0.06s CPU 0.08s WALL ( 9 calls)
Called by *egterg:
h_psi : 12.64s CPU 12.66s WALL ( 964 calls)
s_psi : 0.65s CPU 0.62s WALL ( 964 calls)
g_psi : 0.10s CPU 0.08s WALL ( 784 calls)
cdiaghg : 0.27s CPU 0.22s WALL ( 928 calls)
h_psi : 4.14s CPU 5.88s WALL ( 968 calls)
s_psi : 0.34s CPU 0.39s WALL ( 968 calls)
g_psi : 0.03s CPU 0.05s WALL ( 788 calls)
cdiaghg : 0.36s CPU 0.55s WALL ( 932 calls)
Called by h_psi:
h_psi:pot : 12.57s CPU 12.59s WALL ( 964 calls)
h_psi:calbec : 0.81s CPU 0.80s WALL ( 964 calls)
vloc_psi : 11.14s CPU 11.16s WALL ( 964 calls)
add_vuspsi : 0.62s CPU 0.62s WALL ( 964 calls)
h_psi:pot : 4.10s CPU 5.84s WALL ( 968 calls)
h_psi:calbec : 0.36s CPU 0.63s WALL ( 968 calls)
vloc_psi : 3.38s CPU 4.82s WALL ( 968 calls)
add_vuspsi : 0.35s CPU 0.39s WALL ( 968 calls)
General routines
calbec : 1.07s CPU 1.06s WALL ( 1198 calls)
fft : 0.16s CPU 0.20s WALL ( 132 calls)
fftw : 11.48s CPU 11.49s WALL ( 14940 calls)
calbec : 0.53s CPU 0.84s WALL ( 1202 calls)
fft : 0.05s CPU 0.13s WALL ( 132 calls)
fftw : 3.22s CPU 4.81s WALL ( 14938 calls)
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
Parallel routines
fft_scatter : 0.93s CPU 1.00s WALL ( 15072 calls)
fft_scatter : 1.60s CPU 2.96s WALL ( 15070 calls)
PWSCF : 21.68s CPU 21.74s WALL
PWSCF : 9.30s CPU 12.98s WALL
This run was terminated on: 16: 3:45 21Sep2016
This run was terminated on: 10:33: 4 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

144
PW/examples/ESM_example/reference/Al001_bc3_m002.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0000 278.1099332 -277.7717710 0.3381622
-5.67 0.0000 338.3125506 -337.9062557 0.4062949
-5.50 0.0001 381.3572204 -380.8981149 0.4591055
-5.33 0.0001 397.6735974 -397.1966961 0.4769013
-5.17 0.0002 397.7712048 -397.2935377 0.4776670
-5.00 0.0004 397.6627585 -397.1851354 0.4776231
-4.83 0.0006 397.7766798 -397.3000621 0.4766177
-4.67 0.0010 397.6618147 -397.1837723 0.4780424
-4.50 0.0014 397.7716823 -397.2963404 0.4753420
-4.33 0.0021 397.6696750 -397.1921288 0.4775461
-4.17 0.0030 397.7575285 -397.2839621 0.4735664
-4.00 0.0045 397.6828621 -397.2076238 0.4752383
-3.83 0.0064 397.7366827 -397.2663261 0.4703566
-3.67 0.0093 397.6958201 -397.2262680 0.4695521
-3.50 0.0135 397.7112623 -397.2477542 0.4635081
-3.33 0.0196 397.7011595 -397.2436821 0.4574774
-3.17 0.0282 397.6807273 -397.2324089 0.4483184
-3.00 0.0406 397.6888613 -397.2561705 0.4326908
-2.83 0.0586 397.6383931 -397.2232969 0.4150962
-2.67 0.0852 397.6435754 -397.2615777 0.3819977
-2.50 0.1241 397.5655330 -397.2216098 0.3439232
-2.33 0.1805 397.5366985 -397.2597112 0.2769873
-2.17 0.2629 397.4190881 -397.2265656 0.1925225
-2.00 0.3839 397.3088674 -397.2522337 0.0566337
-1.83 0.5590 397.1071031 -397.2357759 -0.1286728
-1.67 0.8061 396.8326999 -397.2420704 -0.4093705
-1.50 1.1468 396.4379790 -397.2460495 -0.8080705
-1.33 1.6055 395.8445393 -397.2326056 -1.3880662
-1.17 2.1962 395.0390971 -397.2546905 -2.2155933
-1.00 2.8952 393.8494181 -397.2294435 -3.3800254
-0.83 3.6230 392.2676998 -397.2514074 -4.9837076
-0.67 4.2692 390.0789083 -397.1572748 -7.0783664
-0.50 4.7534 387.2867172 -397.8177719 -10.5310547
-0.33 5.0623 383.7281309 -398.7285266 -15.0003957
-0.17 5.2270 379.4234836 -397.8183310 -18.3948474
0.00 5.2781 374.3060280 -393.8809497 -19.5749216
0.17 5.2260 368.3781854 -386.7757514 -18.3975660
0.33 5.0611 361.6693530 -376.6750049 -15.0056519
0.50 4.7531 354.1541153 -364.6928658 -10.5387504
0.67 4.2709 345.9564233 -353.0447933 -7.0883699
0.83 3.6271 337.0553850 -342.0517801 -4.9963952
1.00 2.9017 327.6529519 -331.0488463 -3.3958944
1.17 2.2047 317.7545384 -319.9902986 -2.2357602
1.33 1.6152 307.5602506 -308.9739635 -1.4137130
1.50 1.1569 297.0851965 -297.9259503 -0.8407539
1.67 0.8160 286.4474038 -286.8979955 -0.4505917
1.83 0.5682 275.6850465 -275.8649978 -0.1799513
2.00 0.3921 264.8144340 -264.8205867 -0.0061527
2.17 0.2699 253.9210905 -253.8040326 0.1170579
2.33 0.1864 242.9325200 -242.7448775 0.1876425
2.50 0.1290 231.9797175 -231.7397775 0.2399400
2.67 0.0892 220.9363273 -220.6738703 0.2624570
2.83 0.0618 209.9492444 -209.6696920 0.2795524
3.00 0.0431 198.8899288 -198.6094341 0.2804947
3.17 0.0303 187.8719254 -187.5927342 0.2791911
3.33 0.0212 176.8227056 -176.5516785 0.2710271
3.50 0.0148 165.7692605 -165.5097737 0.2594869
3.67 0.0103 154.7466085 -154.4987819 0.2478266
3.83 0.0072 143.6541212 -143.4235021 0.2306191
4.00 0.0051 132.6649431 -132.4473374 0.2176056
4.17 0.0035 121.5354673 -121.3378441 0.1976232
4.33 0.0024 110.5767692 -110.3931471 0.1836222
4.50 0.0017 99.4199258 -99.2570074 0.1629184
4.67 0.0012 88.4798589 -88.3322651 0.1475938
4.83 0.0008 77.3119844 -77.1844137 0.1275707
5.00 0.0005 66.3725284 -66.2620241 0.1105044
5.17 0.0003 55.2137166 -55.1217864 0.0919302
5.33 0.0002 44.2547930 -44.1817708 0.0730222
5.50 0.0001 50.9049554 -50.8272631 0.0776924
5.67 0.0000 87.0355682 -86.9207376 0.1148306
5.83 0.0000 143.1000996 -142.9189208 0.1811788
6.00 0.0000 209.9106584 -209.6549270 0.2557314
-5.83 0.0000 278.0997612 -277.7717710 0.3279902
-5.67 0.0000 338.2999970 -337.9062557 0.3937414
-5.50 0.0001 381.3429794 -380.8981149 0.4448645
-5.33 0.0001 397.6587207 -397.1966961 0.4620246
-5.17 0.0002 397.7563256 -397.2935377 0.4627879
-5.00 0.0004 397.6478850 -397.1851354 0.4627496
-4.83 0.0006 397.7618043 -397.3000621 0.4617422
-4.67 0.0010 397.6469463 -397.1837723 0.4631740
-4.50 0.0014 397.7568132 -397.2963404 0.4604728
-4.33 0.0021 397.6548135 -397.1921288 0.4626846
-4.17 0.0030 397.7426677 -397.2839621 0.4587056
-4.00 0.0045 397.6680082 -397.2076238 0.4603844
-3.83 0.0064 397.7218304 -397.2663261 0.4555043
-3.67 0.0093 397.6809721 -397.2262680 0.4547041
-3.50 0.0135 397.6964146 -397.2477542 0.4486604
-3.33 0.0196 397.6863108 -397.2436821 0.4426287
-3.17 0.0283 397.6658747 -397.2324089 0.4334658
-3.00 0.0406 397.6740003 -397.2561705 0.4178298
-2.83 0.0586 397.6235224 -397.2232969 0.4002255
-2.67 0.0852 397.6286897 -397.2615777 0.3671120
-2.50 0.1241 397.5506328 -397.2216098 0.3290230
-2.33 0.1805 397.5217803 -397.2597112 0.2620691
-2.17 0.2629 397.4041558 -397.2265656 0.1775903
-2.00 0.3838 397.2939242 -397.2522337 0.0416905
-1.83 0.5589 397.0921593 -397.2357759 -0.1436166
-1.67 0.8060 396.8177673 -397.2420704 -0.4243031
-1.50 1.1467 396.4230701 -397.2460495 -0.8229795
-1.33 1.6055 395.8296637 -397.2326056 -1.4029419
-1.17 2.1963 395.0242529 -397.2546905 -2.2304376
-1.00 2.8953 393.8345922 -397.2294435 -3.3948513
-0.83 3.6232 392.2528635 -397.2514074 -4.9985439
-0.67 4.2692 390.0640394 -397.1572748 -7.0932353
-0.50 4.7529 387.2718218 -397.8177719 -10.5459501
-0.33 5.0611 383.7132879 -398.7285266 -15.0152387
-0.17 5.2252 379.4088671 -397.8183310 -18.4094639
0.00 5.2757 374.2919163 -393.8809497 -19.5890334
0.17 5.2237 368.3649283 -386.7757514 -18.4108231
0.33 5.0592 361.6573088 -376.6750049 -15.0176961
0.50 4.7520 354.1435738 -364.6928658 -10.5492919
0.67 4.2708 345.9475407 -353.0447933 -7.0972525
0.83 3.6279 337.0481706 -342.0517801 -5.0036096
1.00 2.9031 327.6472812 -331.0488463 -3.4015652
1.17 2.2064 317.7502034 -319.9902986 -2.2400952
1.33 1.6168 307.5570013 -308.9739635 -1.4169622
1.50 1.1583 297.0827898 -297.9259503 -0.8431605
1.67 0.8171 286.4456262 -286.8979955 -0.4523693
1.83 0.5690 275.6837281 -275.8649978 -0.1812698
2.00 0.3927 264.8134478 -264.8205867 -0.0071389
2.17 0.2704 253.9203426 -253.8040326 0.1163101
2.33 0.1867 242.9319465 -242.7448775 0.1870690
2.50 0.1292 231.9792687 -231.7397775 0.2394912
2.67 0.0893 220.9359717 -220.6738703 0.2621014
2.83 0.0619 209.9489546 -209.6696920 0.2792626
3.00 0.0432 198.8896897 -198.6094341 0.2802556
3.17 0.0304 187.8717237 -187.5927342 0.2789894
3.33 0.0213 176.8225355 -176.5516785 0.2708569
3.50 0.0148 165.7691177 -165.5097737 0.2593440
3.67 0.0103 154.7464894 -154.4987819 0.2477075
3.83 0.0072 143.6540260 -143.4235021 0.2305239
4.00 0.0051 132.6648659 -132.4473374 0.2175285
4.17 0.0035 121.5354107 -121.3378441 0.1975666
4.33 0.0024 110.5767243 -110.3931471 0.1835773
4.50 0.0017 99.4198971 -99.2570074 0.1628896
4.67 0.0012 88.4798357 -88.3322651 0.1475706
4.83 0.0008 77.3119728 -77.1844137 0.1275591
5.00 0.0005 66.3725179 -66.2620241 0.1104938
5.17 0.0003 55.2137137 -55.1217864 0.0919273
5.33 0.0002 44.2547889 -44.1817708 0.0730181
5.50 0.0001 50.9043164 -50.8272631 0.0770533
5.67 0.0001 87.0332420 -86.9207376 0.1125044
5.83 0.0000 143.0953921 -142.9189208 0.1764713
6.00 0.0000 209.9032187 -209.6549270 0.2482917

415
PW/examples/ESM_example/reference/Al001_bc3_m002.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 16: 3:45
Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:33: 4
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
@ -35,9 +24,11 @@
Found symmetry operation: I + ( -0.5000 0.0000 0.0000)
This is a supercell, fractional translations are disabled
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 187 187 54 8037 8037 1261
Max 188 188 56 8044 8044 1262
Sum 749 749 221 32157 32157 5047
@ -79,7 +70,7 @@
PseudoPot. # 1 for Al read from file:
/home/pietro/trunk/espresso/pseudo/Al.pbe-n-van.UPF
/home/pietro/espresso-svn/pseudo/Al.pbe-n-van.UPF
MD5 check sum: b11ded24487aef5bc42d5c7a2e22a7b6
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated by new atomic code, or converted to UPF format
@ -127,7 +118,9 @@
Dense grid: 32157 G-vectors FFT dimensions: ( 32, 32, 72)
Estimated max dynamical RAM per process > 35.50Mb
Estimated max dynamical RAM per process > 8.92Mb
Estimated total allocated dynamical RAM > 35.66Mb
Check: negative/imaginary core charge= -0.000012 0.000000
@ -139,358 +132,238 @@
negative rho (up, down): 1.689E-04 0.000E+00
Starting wfc are 16 randomized atomic wfcs
total cpu time spent up to now is 1.2 secs
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 29.4 Mb
per-process dynamical memory: 10.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.8
ethr = 1.00E-02, avg # of iterations = 2.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.98E-04, avg # of iterations = 8.1
ethr = 1.97E-04, avg # of iterations = 8.2
negative rho (up, down): 9.018E-05 0.000E+00
negative rho (up, down): 9.152E-05 0.000E+00
total cpu time spent up to now is 6.0 secs
total cpu time spent up to now is 5.8 secs
total energy = -49.52725135 Ry
Harris-Foulkes estimate = -49.54355063 Ry
estimated scf accuracy < 0.06716268 Ry
total energy = -49.52733390 Ry
Harris-Foulkes estimate = -49.54367150 Ry
estimated scf accuracy < 0.06733910 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.59E-04, avg # of iterations = 1.0
ethr = 5.60E-04, avg # of iterations = 1.0
negative rho (up, down): 2.816E-06 0.000E+00
negative rho (up, down): 3.291E-06 0.000E+00
total cpu time spent up to now is 7.2 secs
total cpu time spent up to now is 6.8 secs
total energy = -49.51808523 Ry
Harris-Foulkes estimate = -49.52889294 Ry
estimated scf accuracy < 0.02538041 Ry
total energy = -49.51811817 Ry
Harris-Foulkes estimate = -49.52896271 Ry
estimated scf accuracy < 0.02544886 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.11E-04, avg # of iterations = 1.4
ethr = 2.12E-04, avg # of iterations = 1.4
negative rho (up, down): 5.135E-07 0.000E+00
negative rho (up, down): 7.033E-07 0.000E+00
total cpu time spent up to now is 8.4 secs
total cpu time spent up to now is 7.9 secs
total energy = -49.52093222 Ry
Harris-Foulkes estimate = -49.52111599 Ry
estimated scf accuracy < 0.00060829 Ry
total energy = -49.52098477 Ry
Harris-Foulkes estimate = -49.52117049 Ry
estimated scf accuracy < 0.00060925 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.06E-06, avg # of iterations = 13.2
ethr = 5.07E-06, avg # of iterations = 12.9
negative rho (up, down): 8.563E-07 0.000E+00
negative rho (up, down): 9.315E-07 0.000E+00
total cpu time spent up to now is 12.8 secs
total cpu time spent up to now is 11.6 secs
total energy = -49.52297490 Ry
Harris-Foulkes estimate = -49.52298699 Ry
estimated scf accuracy < 0.00061245 Ry
total energy = -49.52296689 Ry
Harris-Foulkes estimate = -49.52298029 Ry
estimated scf accuracy < 0.00060316 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.06E-06, avg # of iterations = 5.5
ethr = 5.02E-06, avg # of iterations = 5.6
total cpu time spent up to now is 15.2 secs
total cpu time spent up to now is 12.8 secs
total energy = -49.52197766 Ry
Harris-Foulkes estimate = -49.52419446 Ry
estimated scf accuracy < 0.00414346 Ry
total energy = -49.52199886 Ry
Harris-Foulkes estimate = -49.52412334 Ry
estimated scf accuracy < 0.00394022 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.06E-06, avg # of iterations = 5.0
ethr = 5.02E-06, avg # of iterations = 4.9
total cpu time spent up to now is 17.2 secs
total cpu time spent up to now is 14.1 secs
total energy = -49.52282429 Ry
Harris-Foulkes estimate = -49.52281009 Ry
estimated scf accuracy < 0.00004483 Ry
total energy = -49.52282896 Ry
Harris-Foulkes estimate = -49.52281465 Ry
estimated scf accuracy < 0.00006073 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.73E-07, avg # of iterations = 8.0
ethr = 5.05E-07, avg # of iterations = 6.6
total cpu time spent up to now is 20.1 secs
total cpu time spent up to now is 15.7 secs
total energy = -49.52287007 Ry
Harris-Foulkes estimate = -49.52288594 Ry
estimated scf accuracy < 0.00016489 Ry
total energy = -49.52286911 Ry
Harris-Foulkes estimate = -49.52288391 Ry
estimated scf accuracy < 0.00015867 Ry
iteration # 8 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.73E-07, avg # of iterations = 1.0
ethr = 5.05E-07, avg # of iterations = 1.0
total cpu time spent up to now is 21.2 secs
total cpu time spent up to now is 16.7 secs
total energy = -49.52283655 Ry
Harris-Foulkes estimate = -49.52287382 Ry
estimated scf accuracy < 0.00014155 Ry
total energy = -49.52283482 Ry
Harris-Foulkes estimate = -49.52287315 Ry
estimated scf accuracy < 0.00013589 Ry
iteration # 9 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.73E-07, avg # of iterations = 2.2
ethr = 5.05E-07, avg # of iterations = 1.0
total cpu time spent up to now is 22.5 secs
total cpu time spent up to now is 17.3 secs
total energy = -49.52280906 Ry
Harris-Foulkes estimate = -49.52284181 Ry
estimated scf accuracy < 0.00006393 Ry
total energy = -49.52281370 Ry
Harris-Foulkes estimate = -49.52283957 Ry
estimated scf accuracy < 0.00005315 Ry
iteration # 10 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.73E-07, avg # of iterations = 4.8
ethr = 4.42E-07, avg # of iterations = 4.4
total cpu time spent up to now is 23.9 secs
total energy = -49.52282520 Ry
Harris-Foulkes estimate = -49.52282521 Ry
estimated scf accuracy < 0.00000221 Ry
iteration # 11 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.84E-08, avg # of iterations = 7.4
total cpu time spent up to now is 26.5 secs
total energy = -49.52283089 Ry
Harris-Foulkes estimate = -49.52283109 Ry
estimated scf accuracy < 0.00000973 Ry
iteration # 12 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.84E-08, avg # of iterations = 1.0
total cpu time spent up to now is 27.7 secs
total energy = -49.52282761 Ry
Harris-Foulkes estimate = -49.52283094 Ry
estimated scf accuracy < 0.00000953 Ry
iteration # 13 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.84E-08, avg # of iterations = 1.3
total cpu time spent up to now is 28.9 secs
total energy = -49.52282374 Ry
Harris-Foulkes estimate = -49.52282795 Ry
estimated scf accuracy < 0.00000415 Ry
iteration # 14 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.84E-08, avg # of iterations = 6.2
total cpu time spent up to now is 30.8 secs
total energy = -49.52282657 Ry
Harris-Foulkes estimate = -49.52282782 Ry
estimated scf accuracy < 0.00000501 Ry
iteration # 15 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.84E-08, avg # of iterations = 1.0
total cpu time spent up to now is 32.0 secs
total energy = -49.52282920 Ry
Harris-Foulkes estimate = -49.52282678 Ry
estimated scf accuracy < 0.00000217 Ry
iteration # 16 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.80E-08, avg # of iterations = 1.0
total cpu time spent up to now is 33.2 secs
total energy = -49.52283349 Ry
Harris-Foulkes estimate = -49.52283013 Ry
estimated scf accuracy < 0.00001035 Ry
iteration # 17 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.80E-08, avg # of iterations = 5.0
total cpu time spent up to now is 34.9 secs
total energy = -49.52282708 Ry
Harris-Foulkes estimate = -49.52283558 Ry
estimated scf accuracy < 0.00003468 Ry
iteration # 18 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.80E-08, avg # of iterations = 5.0
total cpu time spent up to now is 36.7 secs
total energy = -49.52282676 Ry
Harris-Foulkes estimate = -49.52282868 Ry
estimated scf accuracy < 0.00001023 Ry
iteration # 19 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.80E-08, avg # of iterations = 1.0
total cpu time spent up to now is 37.9 secs
total energy = -49.52282958 Ry
Harris-Foulkes estimate = -49.52282689 Ry
estimated scf accuracy < 0.00000691 Ry
iteration # 20 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.80E-08, avg # of iterations = 1.0
total cpu time spent up to now is 39.1 secs
total energy = -49.52282669 Ry
Harris-Foulkes estimate = -49.52282990 Ry
estimated scf accuracy < 0.00001322 Ry
iteration # 21 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.80E-08, avg # of iterations = 1.0
total cpu time spent up to now is 40.2 secs
total energy = -49.52282343 Ry
Harris-Foulkes estimate = -49.52282689 Ry
estimated scf accuracy < 0.00000808 Ry
iteration # 22 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.80E-08, avg # of iterations = 3.9
total cpu time spent up to now is 41.7 secs
total cpu time spent up to now is 18.7 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-10.9162 -7.3406 -7.3406 -5.6323 -5.6323 -4.8846 -3.8548 -2.9819
-1.6880 -1.6469
-10.9102 -7.3346 -7.3346 -5.6264 -5.6263 -4.8779 -3.8488 -2.9759
-1.6813 -1.6403
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-10.6681 -8.4732 -7.0964 -5.4046 -4.9538 -4.6469 -4.0607 -3.5006
-2.5784 -1.4160
-10.6621 -8.4673 -7.0904 -5.3986 -4.9478 -4.6402 -4.0547 -3.4946
-2.5717 -1.4093
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.1738 -9.4384 -6.6107 -5.8910 -4.9531 -4.2971 -4.1742 -3.4750
-2.2259 -0.9577
-10.1678 -9.4324 -6.6047 -5.8850 -4.9471 -4.2912 -4.1675 -3.4684
-2.2198 -0.9510
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.1738 -9.4384 -6.6107 -5.8910 -4.9531 -4.2971 -4.1742 -3.4750
-2.2259 -0.9577
-10.1678 -9.4324 -6.6047 -5.8850 -4.9471 -4.2912 -4.1675 -3.4684
-2.2198 -0.9510
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-10.6681 -8.4732 -7.0964 -5.4046 -4.9538 -4.6469 -4.0607 -3.5006
-2.5784 -1.4160
-10.6621 -8.4673 -7.0904 -5.3986 -4.9478 -4.6402 -4.0547 -3.4946
-2.5717 -1.4093
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-10.9162 -7.3406 -7.3406 -5.6323 -5.6323 -4.8846 -3.8548 -2.9819
-1.6881 -1.6469
-10.9102 -7.3346 -7.3346 -5.6264 -5.6263 -4.8779 -3.8488 -2.9759
-1.6813 -1.6402
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-10.6681 -8.4732 -7.0964 -5.4046 -4.9538 -4.6469 -4.0607 -3.5006
-2.5784 -1.4160
-10.6621 -8.4672 -7.0904 -5.3986 -4.9478 -4.6402 -4.0547 -3.4946
-2.5716 -1.4093
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.4203 -8.2289 -8.2289 -6.0743 -4.4094 -3.8387 -3.8387 -2.5253
-2.3444 -2.3444
-10.4143 -8.2229 -8.2229 -6.0683 -4.4027 -3.8327 -3.8327 -2.5192
-2.3376 -2.3376
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-9.9267 -9.1924 -7.7425 -7.0203 -3.9375 -3.4086 -3.2393 -2.8260
-2.0262 -1.8785
-9.9207 -9.1864 -7.7365 -7.0143 -3.9308 -3.4027 -3.2326 -2.8198
-2.0198 -1.8717
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-9.9267 -9.1924 -7.7425 -7.0203 -3.9375 -3.4086 -3.2393 -2.8258
-2.0262 -1.8785
-9.9207 -9.1864 -7.7365 -7.0143 -3.9308 -3.4027 -3.2325 -2.8195
-2.0202 -1.8716
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.4203 -8.2289 -8.2289 -6.0743 -4.4094 -3.8387 -3.8387 -2.5253
-2.3444 -2.3444
-10.4143 -8.2229 -8.2229 -6.0683 -4.4027 -3.8327 -3.8327 -2.5191
-2.3376 -2.3376
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-10.6681 -8.4732 -7.0964 -5.4046 -4.9538 -4.6469 -4.0607 -3.5006
-2.5784 -1.4160
-10.6621 -8.4672 -7.0904 -5.3986 -4.9478 -4.6402 -4.0547 -3.4946
-2.5717 -1.4093
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.1738 -9.4384 -6.6107 -5.8910 -4.9531 -4.2971 -4.1742 -3.4750
-2.2259 -0.9577
-10.1678 -9.4324 -6.6047 -5.8850 -4.9471 -4.2911 -4.1675 -3.4684
-2.2196 -0.9510
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-9.9267 -9.1924 -7.7425 -7.0203 -3.9375 -3.4086 -3.2392 -2.8260
-2.0260 -1.8785
-9.9207 -9.1864 -7.7365 -7.0143 -3.9308 -3.4027 -3.2326 -2.8198
-2.0198 -1.8717
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.4347 -8.7029 -8.7029 -7.9748 -3.4663 -2.7701 -2.7700 -2.0764
-1.6782 -1.6139
-9.4287 -8.6969 -8.6969 -7.9688 -3.4597 -2.7633 -2.7632 -2.0695
-1.6722 -1.6079
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.4347 -8.7029 -8.7029 -7.9748 -3.4663 -2.7701 -2.7700 -2.0763
-1.6782 -1.6140
-9.4287 -8.6969 -8.6969 -7.9688 -3.4597 -2.7633 -2.7632 -2.0693
-1.6722 -1.6076
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-9.9267 -9.1924 -7.7425 -7.0203 -3.9375 -3.4086 -3.2393 -2.8260
-2.0262 -1.8785
-9.9207 -9.1864 -7.7365 -7.0143 -3.9308 -3.4027 -3.2325 -2.8195
-2.0202 -1.8716
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.1738 -9.4384 -6.6107 -5.8910 -4.9531 -4.2971 -4.1742 -3.4750
-2.2259 -0.9577
-10.1678 -9.4324 -6.6047 -5.8850 -4.9471 -4.2911 -4.1675 -3.4684
-2.2198 -0.9510
the Fermi energy is -3.8036 ev
the Fermi energy is -3.7974 ev
! total energy = -49.52282243 Ry
Harris-Foulkes estimate = -49.52282445 Ry
estimated scf accuracy < 0.00000084 Ry
! total energy = -49.52282323 Ry
Harris-Foulkes estimate = -49.52282430 Ry
estimated scf accuracy < 0.00000031 Ry
The total energy is the sum of the following terms:
one-electron contribution = -320.57000671 Ry
hartree contribution = 161.04323780 Ry
xc contribution = -39.22556444 Ry
one-electron contribution = -320.56016634 Ry
hartree contribution = 161.03282371 Ry
xc contribution = -39.22499245 Ry
ewald contribution = 149.23209722 Ry
smearing contrib. (-TS) = -0.00258631 Ry
smearing contrib. (-TS) = -0.00258538 Ry
convergence has been achieved in 22 iterations
convergence has been achieved in 10 iterations
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000080 0.00000089 -0.00008478
atom 2 type 1 force = 0.00000036 0.00000035 -0.00008639
atom 3 type 1 force = 0.00000075 -0.00000104 -0.00008893
atom 4 type 1 force = -0.00000031 -0.00000020 -0.00008541
atom 1 type 1 force = 0.00000027 -0.00000057 -0.00045884
atom 2 type 1 force = -0.00000057 -0.00000011 -0.00046445
atom 3 type 1 force = 0.00000097 0.00000138 -0.00046714
atom 4 type 1 force = -0.00000066 -0.00000070 -0.00045565
Total force = 0.000173 Total SCF correction = 0.001489
Total force = 0.000923 Total SCF correction = 0.000311
SCF correction compared to forces is large: reduce conv_thr to get better values
BFGS Geometry Optimization
@ -500,7 +373,7 @@
End of BFGS Geometry Optimization
Final energy = -49.5228224324 Ry
Final energy = -49.5228232292 Ry
Begin final coordinates
ATOMIC_POSITIONS (bohr)
@ -514,54 +387,54 @@ End final coordinates
Writing output data file Al001_bc3_m002.save
init_run : 1.22s CPU 1.22s WALL ( 1 calls)
electrons : 40.36s CPU 40.47s WALL ( 1 calls)
forces : 0.44s CPU 0.45s WALL ( 1 calls)
init_run : 0.56s CPU 0.69s WALL ( 1 calls)
electrons : 9.52s CPU 17.98s WALL ( 1 calls)
forces : 0.29s CPU 0.64s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.79s CPU 0.79s WALL ( 1 calls)
potinit : 0.12s CPU 0.12s WALL ( 1 calls)
wfcinit : 0.28s CPU 0.36s WALL ( 1 calls)
potinit : 0.07s CPU 0.08s WALL ( 1 calls)
Called by electrons:
c_bands : 33.48s CPU 33.58s WALL ( 23 calls)
sum_band : 4.65s CPU 4.67s WALL ( 23 calls)
v_of_rho : 1.78s CPU 1.77s WALL ( 23 calls)
newd : 0.36s CPU 0.36s WALL ( 23 calls)
mix_rho : 0.14s CPU 0.14s WALL ( 23 calls)
c_bands : 8.26s CPU 15.77s WALL ( 11 calls)
sum_band : 0.81s CPU 1.54s WALL ( 11 calls)
v_of_rho : 0.35s CPU 0.49s WALL ( 11 calls)
newd : 0.08s CPU 0.11s WALL ( 11 calls)
mix_rho : 0.02s CPU 0.05s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.61s CPU 0.57s WALL ( 864 calls)
cegterg : 32.92s CPU 33.05s WALL ( 414 calls)
init_us_2 : 0.15s CPU 0.15s WALL ( 432 calls)
cegterg : 8.03s CPU 15.42s WALL ( 198 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 414 calls)
addusdens : 0.32s CPU 0.33s WALL ( 23 calls)
sum_band:bec : 0.00s CPU 0.00s WALL ( 198 calls)
addusdens : 0.10s CPU 0.14s WALL ( 11 calls)
Called by *egterg:
h_psi : 24.63s CPU 24.72s WALL ( 2012 calls)
s_psi : 1.25s CPU 1.21s WALL ( 2012 calls)
g_psi : 0.16s CPU 0.15s WALL ( 1580 calls)
cdiaghg : 0.38s CPU 0.42s WALL ( 1976 calls)
h_psi : 4.52s CPU 8.87s WALL ( 1116 calls)
s_psi : 0.32s CPU 0.41s WALL ( 1116 calls)
g_psi : 0.02s CPU 0.05s WALL ( 900 calls)
cdiaghg : 0.47s CPU 0.82s WALL ( 1080 calls)
Called by h_psi:
h_psi:pot : 24.52s CPU 24.59s WALL ( 2012 calls)
h_psi:calbec : 1.52s CPU 1.57s WALL ( 2012 calls)
vloc_psi : 21.79s CPU 21.80s WALL ( 2012 calls)
add_vuspsi : 1.21s CPU 1.21s WALL ( 2012 calls)
h_psi:pot : 4.49s CPU 8.81s WALL ( 1116 calls)
h_psi:calbec : 0.54s CPU 0.97s WALL ( 1116 calls)
vloc_psi : 3.61s CPU 7.42s WALL ( 1116 calls)
add_vuspsi : 0.34s CPU 0.41s WALL ( 1116 calls)
General routines
calbec : 2.05s CPU 2.11s WALL ( 2498 calls)
fft : 0.43s CPU 0.44s WALL ( 314 calls)
fftw : 23.26s CPU 23.16s WALL ( 30724 calls)
calbec : 0.70s CPU 1.34s WALL ( 1386 calls)
fft : 0.16s CPU 0.34s WALL ( 158 calls)
fftw : 3.58s CPU 7.85s WALL ( 16866 calls)
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
Parallel routines
fft_scatter : 1.98s CPU 1.97s WALL ( 31038 calls)
fft_scatter : 2.23s CPU 5.96s WALL ( 17024 calls)
PWSCF : 42.07s CPU 42.19s WALL
PWSCF : 10.46s CPU 19.48s WALL
This run was terminated on: 16: 4:27 21Sep2016
This run was terminated on: 10:33:23 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

144
PW/examples/ESM_example/reference/Al001_bc3_p002.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0000 277.4333403 -277.7717710 -0.3384307
-5.67 0.0000 337.4938916 -337.9062557 -0.4123641
-5.50 0.0001 380.4366138 -380.8981149 -0.4615011
-5.33 0.0002 396.7142590 -397.1966961 -0.4824371
-5.17 0.0003 396.8116206 -397.2935377 -0.4819171
-5.00 0.0004 396.7034250 -397.1851354 -0.4817104
-4.83 0.0007 396.8170553 -397.3000621 -0.4830068
-4.67 0.0010 396.7024468 -397.1837723 -0.4813255
-4.50 0.0014 396.8120254 -397.2963404 -0.4843150
-4.33 0.0021 396.7102322 -397.1921288 -0.4818967
-4.17 0.0031 396.7978390 -397.2839621 -0.4861231
-4.00 0.0045 396.7233064 -397.2076238 -0.4843174
-3.83 0.0065 396.7769468 -397.2663261 -0.4893793
-3.67 0.0093 396.7361168 -397.2262680 -0.4901512
-3.50 0.0136 396.7514475 -397.2477542 -0.4963067
-3.33 0.0197 396.7412741 -397.2436821 -0.5024080
-3.17 0.0283 396.7207801 -397.2324089 -0.5116288
-3.00 0.0406 396.7287565 -397.2561705 -0.5274140
-2.83 0.0586 396.6782456 -397.2232969 -0.5450512
-2.67 0.0852 396.6832167 -397.2615777 -0.5783610
-2.50 0.1240 396.6051260 -397.2216098 -0.6164838
-2.33 0.1803 396.5760840 -397.2597112 -0.6836271
-2.17 0.2625 396.4584355 -397.2265656 -0.7681301
-2.00 0.3832 396.3481191 -397.2522337 -0.9041146
-1.83 0.5578 396.1464403 -397.2357759 -1.0893356
-1.67 0.8043 395.8722722 -397.2420704 -1.3697982
-1.50 1.1442 395.4780506 -397.2460495 -1.7679990
-1.33 1.6021 394.8855605 -397.2326056 -2.3470451
-1.17 2.1920 394.0815051 -397.2546905 -3.1731853
-1.00 2.8906 392.8939646 -397.2294435 -4.3354789
-0.83 3.6188 391.3149477 -397.2514074 -5.9364597
-0.67 4.2664 389.1296128 -397.1572748 -8.0276620
-0.50 4.7526 386.3411920 -397.8177719 -11.4765799
-0.33 5.0642 382.7865788 -398.7285266 -15.9419478
-0.17 5.2317 378.4855416 -397.8183310 -19.3327894
0.00 5.2844 373.3710311 -393.8809497 -20.5099186
0.17 5.2321 367.4451987 -386.7757514 -19.3305527
0.33 5.0645 360.7374261 -376.6750049 -15.9375788
0.50 4.7518 353.2228251 -364.6928658 -11.4700407
0.67 4.2636 345.0258732 -353.0447933 -8.0189201
0.83 3.6138 336.1268095 -342.0517801 -5.9249706
1.00 2.8833 326.7282488 -331.0488463 -4.3205975
1.17 2.1830 316.8366238 -319.9902986 -3.1536747
1.33 1.5921 306.6523248 -308.9739635 -2.3216387
1.50 1.1339 296.1908636 -297.9259503 -1.7350867
1.67 0.7944 285.5701396 -286.8979955 -1.3278558
1.83 0.5487 274.8281530 -275.8649978 -1.0368448
2.00 0.3752 263.9809414 -264.8205867 -0.8396453
2.17 0.2558 253.1134850 -253.8040326 -0.6905476
2.33 0.1747 242.1531056 -242.7448775 -0.5917719
2.50 0.1195 231.2301308 -231.7397775 -0.5096467
2.67 0.0815 220.2182005 -220.6738703 -0.4556698
2.83 0.0557 209.2635842 -209.6696920 -0.4061078
3.00 0.0383 198.2378241 -198.6094341 -0.3716100
3.17 0.0264 187.2540105 -187.5927342 -0.3387237
3.33 0.0182 176.2396371 -176.5516785 -0.3120414
3.50 0.0124 165.2215152 -165.5097737 -0.2882585
3.67 0.0085 154.2344699 -154.4987819 -0.2643120
3.83 0.0058 143.1780430 -143.4235021 -0.2454591
4.00 0.0040 132.2248866 -132.4473374 -0.2224508
4.17 0.0027 121.1319399 -121.3378441 -0.2059042
4.33 0.0018 110.2094784 -110.3931471 -0.1836686
4.50 0.0012 99.0894451 -99.2570074 -0.1675623
4.67 0.0008 88.1857314 -88.3322651 -0.1465337
4.83 0.0005 77.0548113 -77.1844137 -0.1296024
5.00 0.0003 66.1517954 -66.2620241 -0.1102287
5.17 0.0002 55.0299768 -55.1217864 -0.0918096
5.33 0.0001 44.1075847 -44.1817708 -0.0741861
5.50 0.0001 50.7511746 -50.8272631 -0.0760885
5.67 0.0000 86.8028453 -86.9207376 -0.1178922
5.83 0.0000 142.7390805 -142.9189208 -0.1798403
6.00 0.0000 209.3941630 -209.6549270 -0.2607640
-5.83 0.0000 277.4527265 -277.7717710 -0.3190445
-5.67 0.0000 337.5178168 -337.9062557 -0.3884389
-5.50 0.0001 380.4637559 -380.8981149 -0.4343591
-5.33 0.0002 396.7426141 -397.1966961 -0.4540820
-5.17 0.0003 396.8399829 -397.2935377 -0.4535548
-5.00 0.0004 396.7317802 -397.1851354 -0.4533552
-4.83 0.0007 396.8454194 -397.3000621 -0.4546427
-4.67 0.0010 396.7308039 -397.1837723 -0.4529684
-4.50 0.0014 396.8403920 -397.2963404 -0.4559484
-4.33 0.0021 396.7385936 -397.1921288 -0.4535353
-4.17 0.0031 396.8262097 -397.2839621 -0.4577524
-4.00 0.0045 396.7516752 -397.2076238 -0.4559486
-3.83 0.0065 396.8053241 -397.2663261 -0.4610020
-3.67 0.0093 396.7644965 -397.2262680 -0.4617715
-3.50 0.0135 396.7798350 -397.2477542 -0.4679192
-3.33 0.0197 396.7696685 -397.2436821 -0.4740136
-3.17 0.0283 396.7491822 -397.2324089 -0.4832267
-3.00 0.0406 396.7571691 -397.2561705 -0.4990014
-2.83 0.0587 396.7066653 -397.2232969 -0.5166316
-2.67 0.0852 396.7116472 -397.2615777 -0.5499305
-2.50 0.1241 396.6335601 -397.2216098 -0.5880497
-2.33 0.1804 396.6045226 -397.2597112 -0.6551886
-2.17 0.2626 396.4868665 -397.2265656 -0.7396991
-2.00 0.3833 396.3765336 -397.2522337 -0.8757001
-1.83 0.5580 396.1748158 -397.2357759 -1.0609602
-1.67 0.8046 395.9005783 -397.2420704 -1.3414921
-1.50 1.1447 395.5062386 -397.2460495 -1.7398109
-1.33 1.6028 394.9135552 -397.2326056 -2.3190504
-1.17 2.1930 394.1092002 -397.2546905 -3.1454903
-1.00 2.8919 392.9212047 -397.2294435 -4.3082388
-0.83 3.6204 391.3415363 -397.2514074 -5.9098711
-0.67 4.2682 389.1552997 -397.1572748 -8.0019751
-0.50 4.7546 386.3657004 -397.8177719 -11.4520715
-0.33 5.0661 382.8096117 -398.7285266 -15.9189149
-0.17 5.2333 378.5068184 -397.8183310 -19.3115126
0.00 5.2856 373.3903041 -393.8809497 -20.4906456
0.17 5.2328 367.4622818 -386.7757514 -19.3134696
0.33 5.0646 360.7522173 -376.6750049 -15.9227876
0.50 4.7511 353.2353190 -364.6928658 -11.4575468
0.67 4.2624 345.0361738 -353.0447933 -8.0086194
0.83 3.6121 336.1351052 -342.0517801 -5.9166749
1.00 2.8815 326.7347969 -331.0488463 -4.3140494
1.17 2.1812 316.8416995 -319.9902986 -3.1485991
1.33 1.5905 306.6562030 -308.9739635 -2.3177605
1.50 1.1326 296.1937860 -297.9259503 -1.7321643
1.67 0.7932 285.5723151 -286.8979955 -1.3256803
1.83 0.5478 274.8297525 -275.8649978 -1.0352454
2.00 0.3745 263.9821012 -264.8205867 -0.8384856
2.17 0.2552 253.1143164 -253.8040326 -0.6897162
2.33 0.1743 242.1536900 -242.7448775 -0.5911875
2.50 0.1191 231.2305384 -231.7397775 -0.5092391
2.67 0.0813 220.2184767 -220.6738703 -0.4553936
2.83 0.0555 209.2637717 -209.6696920 -0.4059203
3.00 0.0382 198.2379464 -198.6094341 -0.3714877
3.17 0.0264 187.2540911 -187.5927342 -0.3386431
3.33 0.0181 176.2396879 -176.5516785 -0.3119906
3.50 0.0124 165.2215463 -165.5097737 -0.2882274
3.67 0.0084 154.2344900 -154.4987819 -0.2642919
3.83 0.0058 143.1780522 -143.4235021 -0.2454499
4.00 0.0040 132.2248950 -132.4473374 -0.2224424
4.17 0.0027 121.1319400 -121.3378441 -0.2059041
4.33 0.0018 110.2094833 -110.3931471 -0.1836638
4.50 0.0012 99.0894417 -99.2570074 -0.1675657
4.67 0.0008 88.1857355 -88.3322651 -0.1465296
4.83 0.0005 77.0548071 -77.1844137 -0.1296066
5.00 0.0003 66.1517992 -66.2620241 -0.1102249
5.17 0.0002 55.0299730 -55.1217864 -0.0918134
5.33 0.0001 44.1075878 -44.1817708 -0.0741831
5.50 0.0001 50.7523906 -50.8272631 -0.0748725
5.67 0.0000 86.8072780 -86.9207376 -0.1134596
5.83 0.0000 142.7480522 -142.9189208 -0.1708686
6.00 0.0000 209.4083419 -209.6549270 -0.2465850

411
PW/examples/ESM_example/reference/Al001_bc3_p002.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 16: 4:27
Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:33:23
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
@ -35,9 +24,11 @@
Found symmetry operation: I + ( -0.5000 0.0000 0.0000)
This is a supercell, fractional translations are disabled
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 187 187 54 8037 8037 1261
Max 188 188 56 8044 8044 1262
Sum 749 749 221 32157 32157 5047
@ -79,7 +70,7 @@
PseudoPot. # 1 for Al read from file:
/home/pietro/trunk/espresso/pseudo/Al.pbe-n-van.UPF
/home/pietro/espresso-svn/pseudo/Al.pbe-n-van.UPF
MD5 check sum: b11ded24487aef5bc42d5c7a2e22a7b6
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated by new atomic code, or converted to UPF format
@ -127,7 +118,9 @@
Dense grid: 32157 G-vectors FFT dimensions: ( 32, 32, 72)
Estimated max dynamical RAM per process > 35.50Mb
Estimated max dynamical RAM per process > 8.92Mb
Estimated total allocated dynamical RAM > 35.66Mb
Check: negative/imaginary core charge= -0.000012 0.000000
@ -139,358 +132,298 @@
negative rho (up, down): 1.684E-04 0.000E+00
Starting wfc are 16 randomized atomic wfcs
total cpu time spent up to now is 1.2 secs
total cpu time spent up to now is 0.9 secs
per-process dynamical memory: 29.4 Mb
per-process dynamical memory: 10.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.8
ethr = 1.00E-02, avg # of iterations = 2.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.14E-04, avg # of iterations = 7.3
ethr = 2.13E-04, avg # of iterations = 7.4
negative rho (up, down): 9.318E-05 0.000E+00
negative rho (up, down): 9.442E-05 0.000E+00
total cpu time spent up to now is 5.9 secs
total cpu time spent up to now is 4.4 secs
total energy = -49.51511781 Ry
Harris-Foulkes estimate = -49.53322803 Ry
estimated scf accuracy < 0.07314455 Ry
total energy = -49.51516779 Ry
Harris-Foulkes estimate = -49.53327943 Ry
estimated scf accuracy < 0.07314460 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.11E-04, avg # of iterations = 1.0
negative rho (up, down): 3.617E-06 0.000E+00
negative rho (up, down): 4.210E-06 0.000E+00
total cpu time spent up to now is 7.1 secs
total cpu time spent up to now is 5.1 secs
total energy = -49.50504686 Ry
Harris-Foulkes estimate = -49.51691817 Ry
estimated scf accuracy < 0.02730469 Ry
total energy = -49.50508581 Ry
Harris-Foulkes estimate = -49.51696030 Ry
estimated scf accuracy < 0.02730603 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.28E-04, avg # of iterations = 1.4
negative rho (up, down): 7.672E-07 0.000E+00
negative rho (up, down): 9.705E-07 0.000E+00
total cpu time spent up to now is 8.3 secs
total cpu time spent up to now is 5.9 secs
total energy = -49.50824543 Ry
Harris-Foulkes estimate = -49.50843707 Ry
estimated scf accuracy < 0.00062493 Ry
total energy = -49.50828898 Ry
Harris-Foulkes estimate = -49.50848274 Ry
estimated scf accuracy < 0.00062707 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.22E-06, avg # of iterations = 13.6
ethr = 5.23E-06, avg # of iterations = 13.7
negative rho (up, down): 1.002E-06 0.000E+00
negative rho (up, down): 1.044E-06 0.000E+00
total cpu time spent up to now is 12.6 secs
total cpu time spent up to now is 9.3 secs
total energy = -49.51048802 Ry
Harris-Foulkes estimate = -49.51044053 Ry
estimated scf accuracy < 0.00063270 Ry
total energy = -49.51048308 Ry
Harris-Foulkes estimate = -49.51043736 Ry
estimated scf accuracy < 0.00062604 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.22E-06, avg # of iterations = 5.6
ethr = 5.23E-06, avg # of iterations = 5.6
total cpu time spent up to now is 15.0 secs
total cpu time spent up to now is 11.3 secs
total energy = -49.50932976 Ry
Harris-Foulkes estimate = -49.51173933 Ry
estimated scf accuracy < 0.00445528 Ry
total energy = -49.50935226 Ry
Harris-Foulkes estimate = -49.51171359 Ry
estimated scf accuracy < 0.00437425 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.22E-06, avg # of iterations = 5.0
ethr = 5.23E-06, avg # of iterations = 5.0
total cpu time spent up to now is 17.0 secs
total cpu time spent up to now is 12.5 secs
total energy = -49.51028242 Ry
Harris-Foulkes estimate = -49.51026500 Ry
estimated scf accuracy < 0.00008744 Ry
total energy = -49.51027896 Ry
Harris-Foulkes estimate = -49.51026109 Ry
estimated scf accuracy < 0.00008062 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.30E-07, avg # of iterations = 5.3
ethr = 6.73E-07, avg # of iterations = 5.4
total cpu time spent up to now is 19.2 secs
total cpu time spent up to now is 13.7 secs
total energy = -49.51032136 Ry
Harris-Foulkes estimate = -49.51033902 Ry
estimated scf accuracy < 0.00019636 Ry
total energy = -49.51031819 Ry
Harris-Foulkes estimate = -49.51033573 Ry
estimated scf accuracy < 0.00019156 Ry
iteration # 8 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.30E-07, avg # of iterations = 1.0
ethr = 6.73E-07, avg # of iterations = 1.0
total cpu time spent up to now is 20.4 secs
total cpu time spent up to now is 14.6 secs
total energy = -49.51027922 Ry
Harris-Foulkes estimate = -49.51032499 Ry
estimated scf accuracy < 0.00016478 Ry
total energy = -49.51027868 Ry
Harris-Foulkes estimate = -49.51032166 Ry
estimated scf accuracy < 0.00015956 Ry
iteration # 9 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.30E-07, avg # of iterations = 1.0
ethr = 6.73E-07, avg # of iterations = 1.0
total cpu time spent up to now is 21.6 secs
total cpu time spent up to now is 15.4 secs
total energy = -49.51025103 Ry
Harris-Foulkes estimate = -49.51028468 Ry
estimated scf accuracy < 0.00006861 Ry
total energy = -49.51025133 Ry
Harris-Foulkes estimate = -49.51028366 Ry
estimated scf accuracy < 0.00006720 Ry
iteration # 10 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.73E-07, avg # of iterations = 1.0
ethr = 5.61E-07, avg # of iterations = 1.4
total cpu time spent up to now is 22.7 secs
total cpu time spent up to now is 16.1 secs
total energy = -49.51025830 Ry
Harris-Foulkes estimate = -49.51025935 Ry
estimated scf accuracy < 0.00000223 Ry
total energy = -49.51025870 Ry
Harris-Foulkes estimate = -49.51025956 Ry
estimated scf accuracy < 0.00000224 Ry
iteration # 11 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.86E-08, avg # of iterations = 9.9
ethr = 1.87E-08, avg # of iterations = 9.4
total cpu time spent up to now is 25.7 secs
total cpu time spent up to now is 17.7 secs
total energy = -49.51027307 Ry
Harris-Foulkes estimate = -49.51027454 Ry
estimated scf accuracy < 0.00001346 Ry
total energy = -49.51027249 Ry
Harris-Foulkes estimate = -49.51027325 Ry
estimated scf accuracy < 0.00001083 Ry
iteration # 12 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.86E-08, avg # of iterations = 1.0
ethr = 1.87E-08, avg # of iterations = 1.0
total cpu time spent up to now is 26.9 secs
total cpu time spent up to now is 18.3 secs
total energy = -49.51027562 Ry
Harris-Foulkes estimate = -49.51027317 Ry
estimated scf accuracy < 0.00001031 Ry
total energy = -49.51027377 Ry
Harris-Foulkes estimate = -49.51027256 Ry
estimated scf accuracy < 0.00000906 Ry
iteration # 13 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.86E-08, avg # of iterations = 1.0
ethr = 1.87E-08, avg # of iterations = 1.0
total cpu time spent up to now is 28.0 secs
total cpu time spent up to now is 18.9 secs
total energy = -49.51026979 Ry
Harris-Foulkes estimate = -49.51027586 Ry
estimated scf accuracy < 0.00001657 Ry
total energy = -49.51027095 Ry
Harris-Foulkes estimate = -49.51027388 Ry
estimated scf accuracy < 0.00001232 Ry
iteration # 14 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.86E-08, avg # of iterations = 4.9
ethr = 1.87E-08, avg # of iterations = 1.0
total cpu time spent up to now is 29.4 secs
total cpu time spent up to now is 19.6 secs
total energy = -49.51027138 Ry
Harris-Foulkes estimate = -49.51027104 Ry
estimated scf accuracy < 0.00000337 Ry
total energy = -49.51026777 Ry
Harris-Foulkes estimate = -49.51027132 Ry
estimated scf accuracy < 0.00000574 Ry
iteration # 15 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.86E-08, avg # of iterations = 1.0
ethr = 1.87E-08, avg # of iterations = 8.7
total cpu time spent up to now is 30.6 secs
total cpu time spent up to now is 21.0 secs
total energy = -49.51027966 Ry
Harris-Foulkes estimate = -49.51027143 Ry
estimated scf accuracy < 0.00000382 Ry
total energy = -49.51025961 Ry
Harris-Foulkes estimate = -49.51028488 Ry
estimated scf accuracy < 0.00004265 Ry
iteration # 16 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.86E-08, avg # of iterations = 6.8
ethr = 1.87E-08, avg # of iterations = 6.4
total cpu time spent up to now is 32.7 secs
total energy = -49.51026632 Ry
Harris-Foulkes estimate = -49.51028684 Ry
estimated scf accuracy < 0.00006246 Ry
iteration # 17 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.86E-08, avg # of iterations = 6.6
total cpu time spent up to now is 34.8 secs
total energy = -49.51027476 Ry
Harris-Foulkes estimate = -49.51027219 Ry
estimated scf accuracy < 0.00000731 Ry
iteration # 18 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.86E-08, avg # of iterations = 4.7
total cpu time spent up to now is 36.2 secs
total energy = -49.51027089 Ry
Harris-Foulkes estimate = -49.51027547 Ry
estimated scf accuracy < 0.00001816 Ry
iteration # 19 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.86E-08, avg # of iterations = 4.3
total cpu time spent up to now is 37.6 secs
total energy = -49.51026410 Ry
Harris-Foulkes estimate = -49.51027170 Ry
estimated scf accuracy < 0.00000649 Ry
iteration # 20 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.86E-08, avg # of iterations = 6.6
total cpu time spent up to now is 39.8 secs
total energy = -49.51027173 Ry
Harris-Foulkes estimate = -49.51027522 Ry
estimated scf accuracy < 0.00002320 Ry
iteration # 21 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.86E-08, avg # of iterations = 1.0
total cpu time spent up to now is 40.9 secs
total energy = -49.51026647 Ry
Harris-Foulkes estimate = -49.51027196 Ry
estimated scf accuracy < 0.00001637 Ry
iteration # 22 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.86E-08, avg # of iterations = 5.2
total cpu time spent up to now is 42.8 secs
total cpu time spent up to now is 22.2 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.8225 -8.2470 -8.2470 -6.5389 -6.5389 -5.7651 -4.7617 -3.8898
-2.5935 -2.5325
-11.8324 -8.2569 -8.2569 -6.5490 -6.5490 -5.7737 -4.7718 -3.8999
-2.6038 -2.5412
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.5743 -9.3796 -8.0028 -6.3112 -5.8604 -5.5276 -4.9675 -4.4078
-3.4614 -2.3018
-11.5843 -9.3896 -8.0128 -6.3213 -5.8704 -5.5362 -4.9775 -4.4179
-3.4700 -2.3105
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-11.0801 -10.3447 -7.5172 -6.7975 -5.8598 -5.2040 -5.0553 -4.3568
-3.1327 -1.8438
-11.0901 -10.3546 -7.5271 -6.8075 -5.8699 -5.2141 -5.0639 -4.3654
-3.1428 -1.8525
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-11.0801 -10.3447 -7.5172 -6.7975 -5.8598 -5.2040 -5.0553 -4.3568
-3.1327 -1.8438
-11.0901 -10.3546 -7.5271 -6.8075 -5.8699 -5.2141 -5.0639 -4.3654
-3.1428 -1.8525
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.5743 -9.3796 -8.0028 -6.3112 -5.8604 -5.5276 -4.9675 -4.4078
-3.4614 -2.3018
-11.5843 -9.3896 -8.0128 -6.3213 -5.8704 -5.5362 -4.9775 -4.4179
-3.4700 -2.3105
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.8225 -8.2470 -8.2470 -6.5389 -6.5389 -5.7651 -4.7617 -3.8898
-2.5937 -2.5325
-11.8324 -8.2569 -8.2569 -6.5490 -6.5490 -5.7737 -4.7718 -3.8999
-2.6032 -2.5412
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.5743 -9.3796 -8.0028 -6.3112 -5.8604 -5.5276 -4.9675 -4.4078
-3.4614 -2.3018
-11.5843 -9.3896 -8.0128 -6.3213 -5.8704 -5.5362 -4.9775 -4.4179
-3.4700 -2.3105
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-11.3266 -9.1352 -9.1352 -6.9808 -5.2903 -4.7455 -4.7455 -3.4331
-3.2275 -3.2275
-11.3365 -9.1452 -9.1452 -6.9908 -5.2989 -4.7555 -4.7555 -3.4432
-3.2361 -3.2361
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.8330 -10.0987 -8.6489 -7.9268 -4.8188 -4.3156 -4.1212 -3.7331
-2.9332 -2.7620
-10.8429 -10.1086 -8.6589 -7.9368 -4.8274 -4.3256 -4.1298 -3.7431
-2.9432 -2.7706
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.8330 -10.0987 -8.6489 -7.9268 -4.8188 -4.3156 -4.1212 -3.7331
-2.9332 -2.7620
-10.8429 -10.1086 -8.6589 -7.9368 -4.8274 -4.3256 -4.1298 -3.7431
-2.9432 -2.7706
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-11.3266 -9.1352 -9.1352 -6.9808 -5.2903 -4.7455 -4.7455 -3.4332
-3.2275 -3.2275
-11.3365 -9.1452 -9.1452 -6.9908 -5.2989 -4.7555 -4.7555 -3.4432
-3.2361 -3.2361
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.5743 -9.3796 -8.0028 -6.3112 -5.8604 -5.5276 -4.9675 -4.4078
-3.4614 -2.3018
-11.5843 -9.3896 -8.0128 -6.3213 -5.8704 -5.5362 -4.9775 -4.4179
-3.4700 -2.3105
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-11.0801 -10.3447 -7.5172 -6.7975 -5.8598 -5.2040 -5.0553 -4.3568
-3.1327 -1.8438
-11.0901 -10.3546 -7.5271 -6.8075 -5.8699 -5.2141 -5.0639 -4.3654
-3.1428 -1.8525
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.8330 -10.0987 -8.6489 -7.9268 -4.8188 -4.3156 -4.1212 -3.7331
-2.9332 -2.7620
-10.8429 -10.1086 -8.6589 -7.9368 -4.8274 -4.3256 -4.1298 -3.7431
-2.9432 -2.7706
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-10.3410 -9.6092 -9.6092 -8.8812 -4.3480 -3.6524 -3.6524 -2.9594
-2.5855 -2.5219
-10.3509 -9.6192 -9.6192 -8.8912 -4.3566 -3.6610 -3.6610 -2.9678
-2.5956 -2.5322
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
-10.3410 -9.6092 -9.6092 -8.8812 -4.3480 -3.6524 -3.6524 -2.9592
-2.5855 -2.5219
-10.3509 -9.6192 -9.6192 -8.8912 -4.3566 -3.6610 -3.6610 -2.9673
-2.5956 -2.5320
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.8330 -10.0987 -8.6489 -7.9268 -4.8188 -4.3156 -4.1212 -3.7331
-2.9332 -2.7620
-10.8429 -10.1086 -8.6589 -7.9368 -4.8274 -4.3256 -4.1298 -3.7431
-2.9432 -2.7707
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-11.0801 -10.3447 -7.5172 -6.7975 -5.8598 -5.2040 -5.0553 -4.3568
-3.1327 -1.8438
-11.0901 -10.3546 -7.5271 -6.8075 -5.8699 -5.2141 -5.0639 -4.3654
-3.1428 -1.8525
the Fermi energy is -4.7113 ev
the Fermi energy is -4.7208 ev
! total energy = -49.51027201 Ry
Harris-Foulkes estimate = -49.51026897 Ry
estimated scf accuracy < 0.00000079 Ry
! total energy = -49.51027297 Ry
Harris-Foulkes estimate = -49.51027051 Ry
estimated scf accuracy < 0.00000097 Ry
The total energy is the sum of the following terms:
one-electron contribution = -319.74745838 Ry
hartree contribution = 160.21922286 Ry
xc contribution = -39.21142359 Ry
one-electron contribution = -319.76272113 Ry
hartree contribution = 160.23493838 Ry
xc contribution = -39.21187882 Ry
ewald contribution = 149.23209722 Ry
smearing contrib. (-TS) = -0.00271012 Ry
smearing contrib. (-TS) = -0.00270862 Ry
convergence has been achieved in 22 iterations
convergence has been achieved in 16 iterations
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000004 -0.00000026 0.00004754
atom 2 type 1 force = -0.00000002 -0.00000085 0.00004725
atom 3 type 1 force = -0.00000027 0.00000013 0.00004689
atom 4 type 1 force = 0.00000025 0.00000097 0.00004742
atom 1 type 1 force = -0.00000005 0.00000028 0.00000298
atom 2 type 1 force = 0.00000013 0.00000029 0.00000361
atom 3 type 1 force = -0.00000035 -0.00000029 0.00000447
atom 4 type 1 force = 0.00000027 -0.00000028 0.00000299
Total force = 0.000095 Total SCF correction = 0.001469
Total force = 0.000007 Total SCF correction = 0.000789
SCF correction compared to forces is large: reduce conv_thr to get better values
BFGS Geometry Optimization
@ -500,7 +433,7 @@
End of BFGS Geometry Optimization
Final energy = -49.5102720122 Ry
Final energy = -49.5102729694 Ry
Begin final coordinates
ATOMIC_POSITIONS (bohr)
@ -514,54 +447,54 @@ End final coordinates
Writing output data file Al001_bc3_p002.save
init_run : 1.18s CPU 1.20s WALL ( 1 calls)
electrons : 41.53s CPU 41.64s WALL ( 1 calls)
forces : 0.46s CPU 0.46s WALL ( 1 calls)
init_run : 0.54s CPU 0.81s WALL ( 1 calls)
electrons : 14.08s CPU 21.39s WALL ( 1 calls)
forces : 0.26s CPU 0.32s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.75s CPU 0.77s WALL ( 1 calls)
potinit : 0.12s CPU 0.12s WALL ( 1 calls)
wfcinit : 0.28s CPU 0.39s WALL ( 1 calls)
potinit : 0.07s CPU 0.10s WALL ( 1 calls)
Called by electrons:
c_bands : 34.62s CPU 34.72s WALL ( 23 calls)
sum_band : 4.68s CPU 4.71s WALL ( 23 calls)
v_of_rho : 1.76s CPU 1.76s WALL ( 23 calls)
newd : 0.36s CPU 0.36s WALL ( 23 calls)
mix_rho : 0.15s CPU 0.14s WALL ( 23 calls)
c_bands : 12.18s CPU 18.65s WALL ( 17 calls)
sum_band : 1.22s CPU 1.79s WALL ( 17 calls)
v_of_rho : 0.52s CPU 0.71s WALL ( 17 calls)
newd : 0.12s CPU 0.16s WALL ( 17 calls)
mix_rho : 0.04s CPU 0.07s WALL ( 17 calls)
Called by c_bands:
init_us_2 : 0.56s CPU 0.57s WALL ( 864 calls)
cegterg : 34.08s CPU 34.19s WALL ( 414 calls)
init_us_2 : 0.17s CPU 0.23s WALL ( 648 calls)
cegterg : 11.95s CPU 18.24s WALL ( 306 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 414 calls)
addusdens : 0.32s CPU 0.34s WALL ( 23 calls)
sum_band:bec : 0.00s CPU 0.00s WALL ( 306 calls)
addusdens : 0.13s CPU 0.18s WALL ( 17 calls)
Called by *egterg:
h_psi : 25.28s CPU 25.37s WALL ( 2196 calls)
s_psi : 1.26s CPU 1.24s WALL ( 2196 calls)
g_psi : 0.13s CPU 0.16s WALL ( 1764 calls)
cdiaghg : 0.48s CPU 0.47s WALL ( 2160 calls)
h_psi : 6.58s CPU 10.31s WALL ( 1646 calls)
s_psi : 0.49s CPU 0.69s WALL ( 1646 calls)
g_psi : 0.06s CPU 0.07s WALL ( 1322 calls)
cdiaghg : 0.66s CPU 0.98s WALL ( 1610 calls)
Called by h_psi:
h_psi:pot : 25.17s CPU 25.23s WALL ( 2196 calls)
h_psi:calbec : 1.76s CPU 1.60s WALL ( 2196 calls)
vloc_psi : 22.18s CPU 22.38s WALL ( 2196 calls)
add_vuspsi : 1.22s CPU 1.24s WALL ( 2196 calls)
h_psi:pot : 6.54s CPU 10.24s WALL ( 1646 calls)
h_psi:calbec : 0.80s CPU 1.20s WALL ( 1646 calls)
vloc_psi : 5.23s CPU 8.37s WALL ( 1646 calls)
add_vuspsi : 0.50s CPU 0.66s WALL ( 1646 calls)
General routines
calbec : 2.28s CPU 2.15s WALL ( 2682 calls)
fft : 0.46s CPU 0.44s WALL ( 314 calls)
fftw : 23.38s CPU 23.71s WALL ( 31454 calls)
calbec : 1.06s CPU 1.56s WALL ( 2024 calls)
fft : 0.15s CPU 0.31s WALL ( 236 calls)
fftw : 5.19s CPU 8.44s WALL ( 24796 calls)
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
Parallel routines
fft_scatter : 2.24s CPU 2.01s WALL ( 31768 calls)
fft_scatter : 2.52s CPU 5.18s WALL ( 25032 calls)
PWSCF : 43.22s CPU 43.35s WALL
PWSCF : 14.97s CPU 22.66s WALL
This run was terminated on: 16: 5:10 21Sep2016
This run was terminated on: 10:33:46 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

144
PW/examples/ESM_example/reference/Al001_bc3_v00.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0000 277.7731808 -277.7717710 0.0014098
-5.67 0.0000 337.9051267 -337.9062557 -0.0011290
-5.50 0.0001 380.8990790 -380.8981149 0.0009641
-5.33 0.0002 397.1961867 -397.1966961 -0.0005095
-5.17 0.0003 397.2936716 -397.2935377 0.0001338
-5.00 0.0004 397.1853497 -397.1851354 0.0002142
-4.83 0.0006 397.2991255 -397.3000621 -0.0009367
-4.67 0.0010 397.1843869 -397.1837723 0.0006146
-4.50 0.0014 397.2941089 -397.2963404 -0.0022315
-4.33 0.0021 397.1922053 -397.1921288 0.0000765
-4.17 0.0031 397.2799323 -397.2839621 -0.0040298
-4.00 0.0045 397.2053272 -397.2076238 -0.0022966
-3.83 0.0065 397.2590510 -397.2663261 -0.0072751
-3.67 0.0093 397.2181952 -397.2262680 -0.0080728
-3.50 0.0135 397.2335698 -397.2477542 -0.0141844
-3.33 0.0196 397.2234169 -397.2436821 -0.0202652
-3.17 0.0283 397.2029359 -397.2324089 -0.0294731
-3.00 0.0406 397.2109703 -397.2561705 -0.0452002
-2.83 0.0586 397.1604571 -397.2232969 -0.0628397
-2.67 0.0852 397.1655088 -397.2615777 -0.0960689
-2.50 0.1240 397.0874166 -397.2216098 -0.1341931
-2.33 0.1804 397.0584555 -397.2597112 -0.2012557
-2.17 0.2626 396.9408099 -397.2265656 -0.2857557
-2.00 0.3833 396.8305408 -397.2522337 -0.4216929
-1.83 0.5581 396.6288475 -397.2357759 -0.6069284
-1.67 0.8047 396.3546399 -397.2420704 -0.8874305
-1.50 1.1448 395.9603246 -397.2460495 -1.2857249
-1.33 1.6029 395.3676285 -397.2326056 -1.8649771
-1.17 2.1930 394.5632968 -397.2546905 -2.6913936
-1.00 2.8917 393.3752770 -397.2294435 -3.8541665
-0.83 3.6200 391.7956724 -397.2514074 -5.4557350
-0.67 4.2675 389.6095044 -397.1572748 -7.5477703
-0.50 4.7535 386.8201394 -397.8177719 -10.9976325
-0.33 5.0647 383.2643994 -398.7285266 -15.4641272
-0.17 5.2316 378.9621970 -397.8183310 -18.8561340
0.00 5.2838 373.8465198 -393.8809497 -20.0344299
0.17 5.2316 367.9195987 -386.7757514 -18.8561527
0.33 5.0647 361.2108413 -376.6750049 -15.4641635
0.50 4.7535 353.6951808 -364.6928658 -10.9976849
0.67 4.2675 345.4969566 -353.0447933 -7.5478367
0.83 3.6200 336.5959675 -342.0517801 -5.4558126
1.00 2.8917 327.1945938 -331.0488463 -3.8542525
1.17 2.1930 317.2988131 -319.9902986 -2.6914854
1.33 1.6028 307.1088913 -308.9739635 -1.8650722
1.50 1.1448 296.6401289 -297.9259503 -1.2858215
1.67 0.8047 286.0104684 -286.8979955 -0.8875271
1.83 0.5581 275.2579740 -275.8649978 -0.6070238
2.00 0.3833 264.3988001 -264.8205867 -0.4217866
2.17 0.2626 253.5181854 -253.8040326 -0.2858472
2.33 0.1804 242.5435327 -242.7448775 -0.2013447
2.50 0.1240 231.6054977 -231.7397775 -0.1342798
2.67 0.0852 220.5777170 -220.6738703 -0.0961533
2.83 0.0586 209.6067700 -209.6696920 -0.0629220
3.00 0.0406 198.5641535 -198.6094341 -0.0452806
3.17 0.0283 187.5631825 -187.5927342 -0.0295517
3.33 0.0196 176.5313362 -176.5516785 -0.0203424
3.50 0.0135 165.4955134 -165.5097737 -0.0142602
3.67 0.0093 154.4906343 -154.4987819 -0.0081476
3.83 0.0065 143.4161532 -143.4235021 -0.0073489
4.00 0.0045 132.4449678 -132.4473374 -0.0023696
4.17 0.0031 121.3337419 -121.3378441 -0.0041022
4.33 0.0021 110.3931517 -110.3931471 0.0000046
4.50 0.0014 99.2547044 -99.2570074 -0.0023030
4.67 0.0010 88.3328085 -88.3322651 0.0005434
4.83 0.0006 77.1834061 -77.1844137 -0.0010077
5.00 0.0004 66.2621675 -66.2620241 0.0001435
5.17 0.0003 55.1218495 -55.1217864 0.0000631
5.33 0.0002 44.1811908 -44.1817708 -0.0005801
5.50 0.0001 50.8281626 -50.8272631 0.0008996
5.67 0.0000 86.9195601 -86.9207376 -0.0011775
5.83 0.0000 142.9203047 -142.9189208 0.0013839
6.00 0.0000 209.6535400 -209.6549270 -0.0013870
-5.83 0.0000 277.7731166 -277.7717710 0.0013456
-5.67 0.0000 337.9050475 -337.9062557 -0.0012082
-5.50 0.0001 380.8989891 -380.8981149 0.0008742
-5.33 0.0002 397.1960928 -397.1966961 -0.0006034
-5.17 0.0003 397.2935775 -397.2935377 0.0000398
-5.00 0.0004 397.1852555 -397.1851354 0.0001201
-4.83 0.0006 397.2990311 -397.3000621 -0.0010310
-4.67 0.0010 397.1842922 -397.1837723 0.0005199
-4.50 0.0014 397.2940137 -397.2963404 -0.0023267
-4.33 0.0021 397.1921095 -397.1921288 -0.0000193
-4.17 0.0031 397.2798355 -397.2839621 -0.0041266
-4.00 0.0045 397.2052289 -397.2076238 -0.0023949
-3.83 0.0065 397.2589507 -397.2663261 -0.0073754
-3.67 0.0093 397.2180920 -397.2262680 -0.0081760
-3.50 0.0135 397.2334623 -397.2477542 -0.0142918
-3.33 0.0197 397.2233031 -397.2436821 -0.0203790
-3.17 0.0283 397.2028127 -397.2324089 -0.0295963
-3.00 0.0407 397.2108333 -397.2561705 -0.0453372
-2.83 0.0587 397.1603002 -397.2232969 -0.0629967
-2.67 0.0853 397.1653235 -397.2615777 -0.0962542
-2.50 0.1241 397.0871918 -397.2216098 -0.1344180
-2.33 0.1805 397.0581767 -397.2597112 -0.2015345
-2.17 0.2628 396.9404580 -397.2265656 -0.2861075
-2.00 0.3835 396.8300911 -397.2522337 -0.4221426
-1.83 0.5583 396.6282677 -397.2357759 -0.6075082
-1.67 0.8050 396.3538886 -397.2420704 -0.8881818
-1.50 1.1452 395.9593499 -397.2460495 -1.2866996
-1.33 1.6033 395.3663672 -397.2326056 -1.8662384
-1.17 2.1935 394.5616772 -397.2546905 -2.6930133
-1.00 2.8921 393.3732265 -397.2294435 -3.8562170
-0.83 3.6202 391.7931312 -397.2514074 -5.4582762
-0.67 4.2674 389.6064423 -397.1572748 -7.5508324
-0.50 4.7530 386.8165744 -397.8177719 -11.0011975
-0.33 5.0638 383.2604110 -398.7285266 -15.4681156
-0.17 5.2303 378.9579272 -397.8183310 -18.8604038
0.00 5.2825 373.8421567 -393.8809497 -20.0387930
0.17 5.2303 367.9153469 -386.7757514 -18.8604044
0.33 5.0638 361.2068881 -376.6750049 -15.4681168
0.50 4.7530 353.6916670 -364.6928658 -11.0011988
0.67 4.2674 345.4939603 -353.0447933 -7.5508330
0.83 3.6202 336.5935052 -342.0517801 -5.4582749
1.00 2.8921 327.1926338 -331.0488463 -3.8562125
1.17 2.1935 317.2972940 -319.9902986 -2.6930046
1.33 1.6033 307.1077389 -308.9739635 -1.8662246
1.50 1.1452 296.6392698 -297.9259503 -1.2866805
1.67 0.8050 286.0098377 -286.8979955 -0.8881578
1.83 0.5583 275.2575180 -275.8649978 -0.6074799
2.00 0.3836 264.3984758 -264.8205867 -0.4221109
2.17 0.2628 253.5179591 -253.8040326 -0.2860735
2.33 0.1805 242.5433784 -242.7448775 -0.2014991
2.50 0.1241 231.6053955 -231.7397775 -0.1343820
2.67 0.0853 220.5776519 -220.6738703 -0.0962184
2.83 0.0587 209.6067305 -209.6696920 -0.0629615
3.00 0.0407 198.5641311 -198.6094341 -0.0453030
3.17 0.0283 187.5631710 -187.5927342 -0.0295632
3.33 0.0197 176.5313313 -176.5516785 -0.0203472
3.50 0.0135 165.4955124 -165.5097737 -0.0142613
3.67 0.0093 154.4906351 -154.4987819 -0.0081468
3.83 0.0065 143.4161549 -143.4235021 -0.0073473
4.00 0.0045 132.4449697 -132.4473374 -0.0023677
4.17 0.0031 121.3337437 -121.3378441 -0.0041003
4.33 0.0021 110.3931533 -110.3931471 0.0000062
4.50 0.0014 99.2547057 -99.2570074 -0.0023017
4.67 0.0010 88.3328094 -88.3322651 0.0005443
4.83 0.0006 77.1834067 -77.1844137 -0.0010070
5.00 0.0004 66.2621680 -66.2620241 0.0001439
5.17 0.0003 55.1218498 -55.1217864 0.0000634
5.33 0.0002 44.1811909 -44.1817708 -0.0005800
5.50 0.0001 50.8281587 -50.8272631 0.0008956
5.67 0.0000 86.9195454 -86.9207376 -0.0011922
5.83 0.0000 142.9202750 -142.9189208 0.0013542
6.00 0.0000 209.6534930 -209.6549270 -0.0014339

269
PW/examples/ESM_example/reference/Al001_bc3_v00.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 16: 5:10
Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:33:46
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
@ -35,9 +24,11 @@
Found symmetry operation: I + ( -0.5000 0.0000 0.0000)
This is a supercell, fractional translations are disabled
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 187 187 54 8037 8037 1261
Max 188 188 56 8044 8044 1262
Sum 749 749 221 32157 32157 5047
@ -86,7 +77,7 @@
PseudoPot. # 1 for Al read from file:
/home/pietro/trunk/espresso/pseudo/Al.pbe-n-van.UPF
/home/pietro/espresso-svn/pseudo/Al.pbe-n-van.UPF
MD5 check sum: b11ded24487aef5bc42d5c7a2e22a7b6
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated by new atomic code, or converted to UPF format
@ -134,7 +125,9 @@
Dense grid: 32157 G-vectors FFT dimensions: ( 32, 32, 72)
Estimated max dynamical RAM per process > 35.50Mb
Estimated max dynamical RAM per process > 8.92Mb
Estimated total allocated dynamical RAM > 35.66Mb
Check: negative/imaginary core charge= -0.000012 0.000000
@ -146,222 +139,222 @@
negative rho (up, down): 1.687E-04 0.000E+00
Starting wfc are 16 randomized atomic wfcs
total cpu time spent up to now is 1.2 secs
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 29.4 Mb
per-process dynamical memory: 10.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.7
ethr = 1.00E-02, avg # of iterations = 2.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.02E-04, avg # of iterations = 7.7
ethr = 2.01E-04, avg # of iterations = 7.8
negative rho (up, down): 9.183E-05 0.000E+00
negative rho (up, down): 9.304E-05 0.000E+00
total cpu time spent up to now is 5.9 secs
total cpu time spent up to now is 3.4 secs
total energy = -49.52172463 Ry
Harris-Foulkes estimate = -49.53851829 Ry
estimated scf accuracy < 0.06955917 Ry
total energy = -49.52178226 Ry
Harris-Foulkes estimate = -49.53859668 Ry
estimated scf accuracy < 0.06967199 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.80E-04, avg # of iterations = 1.0
ethr = 5.81E-04, avg # of iterations = 1.0
negative rho (up, down): 2.654E-06 0.000E+00
negative rho (up, down): 3.112E-06 0.000E+00
total cpu time spent up to now is 7.1 secs
total cpu time spent up to now is 4.0 secs
total energy = -49.51194538 Ry
Harris-Foulkes estimate = -49.52332580 Ry
estimated scf accuracy < 0.02628613 Ry
total energy = -49.51197095 Ry
Harris-Foulkes estimate = -49.52337712 Ry
estimated scf accuracy < 0.02633764 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.19E-04, avg # of iterations = 1.4
negative rho (up, down): 1.027E-08 0.000E+00
negative rho (up, down): 3.039E-08 0.000E+00
total cpu time spent up to now is 8.3 secs
total cpu time spent up to now is 4.6 secs
total energy = -49.51502404 Ry
Harris-Foulkes estimate = -49.51522114 Ry
estimated scf accuracy < 0.00058279 Ry
total energy = -49.51506792 Ry
Harris-Foulkes estimate = -49.51526782 Ry
estimated scf accuracy < 0.00058589 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.86E-06, avg # of iterations = 13.0
ethr = 4.88E-06, avg # of iterations = 12.9
total cpu time spent up to now is 12.5 secs
total cpu time spent up to now is 7.0 secs
total energy = -49.51683347 Ry
Harris-Foulkes estimate = -49.51683255 Ry
estimated scf accuracy < 0.00002747 Ry
total energy = -49.51683224 Ry
Harris-Foulkes estimate = -49.51682891 Ry
estimated scf accuracy < 0.00002502 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.29E-07, avg # of iterations = 8.7
ethr = 2.08E-07, avg # of iterations = 9.0
total cpu time spent up to now is 15.5 secs
total cpu time spent up to now is 8.8 secs
total energy = -49.51687681 Ry
Harris-Foulkes estimate = -49.51688951 Ry
estimated scf accuracy < 0.00002164 Ry
total energy = -49.51687532 Ry
Harris-Foulkes estimate = -49.51688189 Ry
estimated scf accuracy < 0.00001704 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.80E-07, avg # of iterations = 4.6
ethr = 1.42E-07, avg # of iterations = 4.5
total cpu time spent up to now is 17.6 secs
total cpu time spent up to now is 9.9 secs
total energy = -49.51686640 Ry
Harris-Foulkes estimate = -49.51690355 Ry
estimated scf accuracy < 0.00006322 Ry
total energy = -49.51686925 Ry
Harris-Foulkes estimate = -49.51689724 Ry
estimated scf accuracy < 0.00005262 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.80E-07, avg # of iterations = 3.4
ethr = 1.42E-07, avg # of iterations = 3.2
total cpu time spent up to now is 19.4 secs
total cpu time spent up to now is 10.9 secs
total energy = -49.51687973 Ry
Harris-Foulkes estimate = -49.51688721 Ry
estimated scf accuracy < 0.00001854 Ry
total energy = -49.51687966 Ry
Harris-Foulkes estimate = -49.51688279 Ry
estimated scf accuracy < 0.00000707 Ry
iteration # 8 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.55E-07, avg # of iterations = 1.0
ethr = 5.89E-08, avg # of iterations = 1.1
total cpu time spent up to now is 20.6 secs
total cpu time spent up to now is 11.6 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.3709 -7.7953 -7.7953 -6.0873 -6.0873 -5.3255 -4.3099 -3.4374
-2.1419 -2.0904
-11.3691 -7.7935 -7.7935 -6.0854 -6.0854 -5.3242 -4.3080 -3.4355
-2.1403 -2.0892
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.1228 -8.9280 -7.5512 -5.8595 -5.4087 -5.0878 -4.5157 -3.9558
-3.0203 -1.8596
-11.1209 -8.9261 -7.5493 -5.8576 -5.4068 -5.0866 -4.5138 -3.9539
-3.0188 -1.8583
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.6285 -9.8931 -7.0655 -6.3458 -5.4081 -4.7522 -4.6154 -3.9165
-2.6809 -1.4014
-10.6267 -9.8912 -7.0637 -6.3440 -5.4062 -4.7503 -4.6141 -3.9153
-2.6789 -1.4002
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.6285 -9.8931 -7.0655 -6.3458 -5.4081 -4.7522 -4.6154 -3.9165
-2.6809 -1.4014
-10.6267 -9.8912 -7.0637 -6.3440 -5.4062 -4.7503 -4.6141 -3.9153
-2.6786 -1.3995
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.1228 -8.9280 -7.5512 -5.8595 -5.4087 -5.0878 -4.5157 -3.9558
-3.0201 -1.8596
-11.1209 -8.9261 -7.5493 -5.8576 -5.4068 -5.0866 -4.5138 -3.9539
-3.0191 -1.8583
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.3709 -7.7953 -7.7953 -6.0873 -6.0873 -5.3255 -4.3099 -3.4374
-2.1422 -2.0904
-11.3691 -7.7935 -7.7935 -6.0854 -6.0854 -5.3242 -4.3080 -3.4355
-2.1403 -2.0892
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.1228 -8.9280 -7.5512 -5.8595 -5.4087 -5.0878 -4.5157 -3.9558
-3.0202 -1.8595
-11.1209 -8.9261 -7.5493 -5.8576 -5.4068 -5.0866 -4.5138 -3.9539
-3.0188 -1.8583
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.8750 -8.6836 -8.6836 -6.5291 -4.8505 -4.2937 -4.2937 -2.9807
-2.7861 -2.7861
-10.8732 -8.6818 -8.6818 -6.5273 -4.8492 -4.2918 -4.2918 -2.9787
-2.7851 -2.7851
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.3814 -9.6471 -8.1972 -7.4751 -4.3787 -3.8637 -3.6807 -3.2809
-2.4809 -2.3206
-10.3796 -9.6452 -8.1954 -7.4733 -4.3775 -3.8618 -3.6793 -3.2790
-2.4792 -2.3194
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.3814 -9.6471 -8.1972 -7.4751 -4.3787 -3.8637 -3.6808 -3.2809
-2.4811 -2.3206
-10.3796 -9.6452 -8.1954 -7.4733 -4.3775 -3.8618 -3.6793 -3.2790
-2.4791 -2.3194
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.8750 -8.6836 -8.6836 -6.5291 -4.8505 -4.2937 -4.2937 -2.9808
-2.7863 -2.7863
-10.8732 -8.6818 -8.6818 -6.5273 -4.8492 -4.2918 -4.2918 -2.9787
-2.7851 -2.7850
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.1228 -8.9280 -7.5512 -5.8595 -5.4087 -5.0878 -4.5157 -3.9558
-3.0201 -1.8596
-11.1209 -8.9261 -7.5493 -5.8576 -5.4068 -5.0866 -4.5138 -3.9539
-3.0191 -1.8583
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.6285 -9.8931 -7.0655 -6.3458 -5.4081 -4.7522 -4.6154 -3.9165
-2.6805 -1.4007
-10.6267 -9.8912 -7.0637 -6.3440 -5.4062 -4.7503 -4.6141 -3.9153
-2.6786 -1.4001
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.3814 -9.6471 -8.1972 -7.4751 -4.3787 -3.8637 -3.6806 -3.2809
-2.4809 -2.3206
-10.3796 -9.6452 -8.1954 -7.4733 -4.3775 -3.8618 -3.6793 -3.2790
-2.4790 -2.3194
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.8894 -9.1576 -9.1576 -8.4296 -3.9078 -3.2118 -3.2117 -2.5183
-2.1334 -2.0695
-9.8875 -9.1558 -9.1557 -8.4278 -3.9066 -3.2105 -3.2105 -2.5169
-2.1315 -2.0675
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.8894 -9.1576 -9.1576 -8.4296 -3.9078 -3.2118 -3.2117 -2.5182
-2.1334 -2.0694
-9.8875 -9.1558 -9.1557 -8.4278 -3.9066 -3.2105 -3.2105 -2.5166
-2.1315 -2.0673
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.3814 -9.6471 -8.1972 -7.4751 -4.3787 -3.8637 -3.6808 -3.2810
-2.4809 -2.3206
-10.3796 -9.6452 -8.1954 -7.4733 -4.3775 -3.8618 -3.6793 -3.2792
-2.4794 -2.3191
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.6285 -9.8931 -7.0655 -6.3458 -5.4081 -4.7522 -4.6154 -3.9165
-2.6808 -1.4014
-10.6267 -9.8912 -7.0637 -6.3440 -5.4062 -4.7503 -4.6141 -3.9153
-2.6787 -1.3994
the Fermi energy is -4.2587 ev
the Fermi energy is -4.2571 ev
! total energy = -49.51688057 Ry
Harris-Foulkes estimate = -49.51688150 Ry
estimated scf accuracy < 0.00000085 Ry
! total energy = -49.51688091 Ry
Harris-Foulkes estimate = -49.51688062 Ry
estimated scf accuracy < 0.00000009 Ry
The total energy is the sum of the following terms:
one-electron contribution = -320.16309250 Ry
hartree contribution = 160.63576170 Ry
xc contribution = -39.21900121 Ry
one-electron contribution = -320.16085154 Ry
hartree contribution = 160.63316951 Ry
xc contribution = -39.21864974 Ry
ewald contribution = 149.23209722 Ry
smearing contrib. (-TS) = -0.00264578 Ry
smearing contrib. (-TS) = -0.00264637 Ry
pot.stat. contrib. (-muN) = -0.00000000 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000159 -0.00000105 0.00000026
atom 2 type 1 force = 0.00000183 0.00000258 -0.00000029
atom 3 type 1 force = -0.00000225 -0.00000032 0.00000156
atom 4 type 1 force = 0.00000201 -0.00000122 -0.00000023
atom 1 type 1 force = 0.00000074 -0.00000180 -0.00000052
atom 2 type 1 force = -0.00000146 0.00000268 0.00000090
atom 3 type 1 force = 0.00000059 0.00000127 0.00000206
atom 4 type 1 force = 0.00000012 -0.00000215 0.00000012
Total force = 0.000005 Total SCF correction = 0.000014
Total force = 0.000005 Total SCF correction = 0.000005
SCF correction compared to forces is large: reduce conv_thr to get better values
BFGS Geometry Optimization
FCP Optimisation: Force acting on FCP = 0.000436 Ry
FCP Optimisation: Force acting on FCP = 0.000316 Ry
bfgs converged in 1 scf cycles and 0 bfgs steps
@ -369,7 +362,7 @@
End of BFGS Geometry Optimization
Final energy = -49.5168805722 Ry
Final energy = -49.5168809112 Ry
FCP Optimisation : converged ( criteria force < 1.0E-03 )
FCP Optimisation : tot_charge = 0.000000
@ -387,54 +380,54 @@ End final coordinates
Writing output data file Al001_bc3_v00.save
init_run : 1.16s CPU 1.18s WALL ( 1 calls)
electrons : 19.40s CPU 19.45s WALL ( 1 calls)
forces : 0.45s CPU 0.45s WALL ( 1 calls)
init_run : 0.54s CPU 0.71s WALL ( 1 calls)
electrons : 8.19s CPU 10.84s WALL ( 1 calls)
forces : 0.28s CPU 0.32s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.76s CPU 0.76s WALL ( 1 calls)
potinit : 0.11s CPU 0.12s WALL ( 1 calls)
wfcinit : 0.28s CPU 0.38s WALL ( 1 calls)
potinit : 0.08s CPU 0.09s WALL ( 1 calls)
Called by electrons:
c_bands : 16.77s CPU 16.80s WALL ( 9 calls)
sum_band : 1.83s CPU 1.84s WALL ( 9 calls)
v_of_rho : 0.68s CPU 0.69s WALL ( 9 calls)
newd : 0.14s CPU 0.14s WALL ( 9 calls)
mix_rho : 0.03s CPU 0.03s WALL ( 9 calls)
c_bands : 7.24s CPU 9.59s WALL ( 9 calls)
sum_band : 0.62s CPU 0.84s WALL ( 9 calls)
v_of_rho : 0.26s CPU 0.32s WALL ( 9 calls)
newd : 0.06s CPU 0.08s WALL ( 9 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.27s CPU 0.24s WALL ( 360 calls)
cegterg : 16.58s CPU 16.59s WALL ( 162 calls)
init_us_2 : 0.09s CPU 0.12s WALL ( 360 calls)
cegterg : 7.12s CPU 9.40s WALL ( 162 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 162 calls)
addusdens : 0.12s CPU 0.13s WALL ( 9 calls)
addusdens : 0.05s CPU 0.08s WALL ( 9 calls)
Called by *egterg:
h_psi : 12.30s CPU 12.34s WALL ( 964 calls)
s_psi : 0.57s CPU 0.61s WALL ( 964 calls)
g_psi : 0.04s CPU 0.08s WALL ( 784 calls)
cdiaghg : 0.22s CPU 0.21s WALL ( 928 calls)
h_psi : 3.92s CPU 5.34s WALL ( 968 calls)
s_psi : 0.31s CPU 0.41s WALL ( 968 calls)
g_psi : 0.03s CPU 0.04s WALL ( 788 calls)
cdiaghg : 0.36s CPU 0.50s WALL ( 932 calls)
Called by h_psi:
h_psi:pot : 12.22s CPU 12.27s WALL ( 964 calls)
h_psi:calbec : 0.81s CPU 0.78s WALL ( 964 calls)
vloc_psi : 10.85s CPU 10.88s WALL ( 964 calls)
add_vuspsi : 0.55s CPU 0.60s WALL ( 964 calls)
h_psi:pot : 3.88s CPU 5.30s WALL ( 968 calls)
h_psi:calbec : 0.47s CPU 0.63s WALL ( 968 calls)
vloc_psi : 3.08s CPU 4.25s WALL ( 968 calls)
add_vuspsi : 0.33s CPU 0.42s WALL ( 968 calls)
General routines
calbec : 1.06s CPU 1.04s WALL ( 1198 calls)
fft : 0.16s CPU 0.18s WALL ( 132 calls)
fftw : 11.18s CPU 11.24s WALL ( 14940 calls)
calbec : 0.64s CPU 0.85s WALL ( 1202 calls)
fft : 0.10s CPU 0.12s WALL ( 132 calls)
fftw : 2.91s CPU 4.18s WALL ( 14938 calls)
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
Parallel routines
fft_scatter : 0.88s CPU 0.95s WALL ( 15072 calls)
fft_scatter : 1.36s CPU 2.23s WALL ( 15070 calls)
PWSCF : 21.07s CPU 21.15s WALL
PWSCF : 9.10s CPU 11.98s WALL
This run was terminated on: 16: 5:32 21Sep2016
This run was terminated on: 10:33:58 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

144
PW/examples/ESM_example/reference/Al001_bc3_vm05.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0000 277.4426702 -277.7717710 -0.3291008
-5.67 0.0000 337.5058945 -337.9062557 -0.4003612
-5.50 0.0001 380.4504730 -380.8981149 -0.4476419
-5.33 0.0002 396.7288090 -397.1966961 -0.4678871
-5.17 0.0003 396.8261731 -397.2935377 -0.4673646
-5.00 0.0004 396.7179724 -397.1851354 -0.4671630
-4.83 0.0007 396.8316050 -397.3000621 -0.4684571
-4.67 0.0010 396.7169896 -397.1837723 -0.4667826
-4.50 0.0014 396.8265687 -397.2963404 -0.4697717
-4.33 0.0021 396.7247664 -397.1921288 -0.4673624
-4.17 0.0031 396.8123697 -397.2839621 -0.4715924
-4.00 0.0045 396.7378243 -397.2076238 -0.4697995
-3.83 0.0065 396.7914537 -397.2663261 -0.4748724
-3.67 0.0094 396.7506035 -397.2262680 -0.4756645
-3.50 0.0136 396.7659100 -397.2477542 -0.4818441
-3.33 0.0197 396.7557020 -397.2436821 -0.4879801
-3.17 0.0284 396.7351614 -397.2324089 -0.4972475
-3.00 0.0408 396.7430758 -397.2561705 -0.5130947
-2.83 0.0588 396.6924802 -397.2232969 -0.5308167
-2.67 0.0855 396.6973413 -397.2615777 -0.5642364
-2.50 0.1243 396.6191028 -397.2216098 -0.6025070
-2.33 0.1807 396.5898707 -397.2597112 -0.6698405
-2.17 0.2630 396.4719726 -397.2265656 -0.7545930
-2.00 0.3838 396.3613368 -397.2522337 -0.8908969
-1.83 0.5585 396.1592465 -397.2357759 -1.0765294
-1.67 0.8052 395.8845542 -397.2420704 -1.3575162
-1.50 1.1454 395.4896665 -397.2460495 -1.7563830
-1.33 1.6035 394.8963352 -397.2326056 -2.3362704
-1.17 2.1937 394.0912265 -397.2546905 -3.1634640
-1.00 2.8925 392.9023777 -397.2294435 -4.3270658
-0.83 3.6209 391.3217648 -397.2514074 -5.9296426
-0.67 4.2684 389.1345194 -397.1572748 -8.0227553
-0.50 4.7545 386.3438773 -397.8177719 -11.4738946
-0.33 5.0658 382.7867557 -398.7285266 -15.9417709
-0.17 5.2327 378.4829803 -397.8183310 -19.3353507
0.00 5.2848 373.3655753 -393.8809497 -20.5153744
0.17 5.2319 367.4367859 -386.7757514 -19.3389655
0.33 5.0635 360.7260988 -376.6750049 -15.9489061
0.50 4.7501 353.2087365 -364.6928658 -11.4841292
0.67 4.2614 345.0092848 -353.0447933 -8.0355085
0.83 3.6112 336.1080640 -342.0517801 -5.9437161
1.00 2.8806 326.7077441 -331.0488463 -4.3411022
1.17 2.1804 316.8147698 -319.9902986 -3.1755287
1.33 1.5897 306.6295201 -308.9739635 -2.3444434
1.50 1.1318 296.1674687 -297.9259503 -1.7584817
1.67 0.7926 285.5464728 -286.8979955 -1.3515226
1.83 0.5472 274.8044850 -275.8649978 -1.0605129
2.00 0.3740 263.9574980 -264.8205867 -0.8630887
2.17 0.2548 253.0904525 -253.8040326 -0.7135801
2.33 0.1739 242.1306321 -242.7448775 -0.6142454
2.50 0.1188 231.2083383 -231.7397775 -0.5314391
2.67 0.0810 220.1971824 -220.6738703 -0.4766879
2.83 0.0553 209.2434185 -209.6696920 -0.4262735
3.00 0.0380 198.2185678 -198.6094341 -0.3908663
3.17 0.0262 187.2357119 -187.5927342 -0.3570224
3.33 0.0180 176.2223304 -176.5516785 -0.3293481
3.50 0.0123 165.2052284 -165.5097737 -0.3045453
3.67 0.0084 154.2192245 -154.4987819 -0.2795574
3.83 0.0057 143.1638528 -143.4235021 -0.2596493
4.00 0.0039 132.2117665 -132.4473374 -0.2355710
4.17 0.0026 121.1198942 -121.3378441 -0.2179499
4.33 0.0018 110.1985192 -110.3931471 -0.1946279
4.50 0.0012 99.0795704 -99.2570074 -0.1774371
4.67 0.0008 88.1769522 -88.3322651 -0.1553129
4.83 0.0005 77.0471221 -77.1844137 -0.1372916
5.00 0.0003 66.1452063 -66.2620241 -0.1168178
5.17 0.0002 55.0244809 -55.1217864 -0.0973055
5.33 0.0001 44.1031905 -44.1817708 -0.0785804
5.50 0.0001 50.7484324 -50.8272631 -0.0788306
5.67 0.0000 86.8026470 -86.9207376 -0.1180905
5.83 0.0000 142.7419668 -142.9189208 -0.1769540
6.00 0.0000 209.4003402 -209.6549270 -0.2545868
-5.83 0.0000 277.4375594 -277.7717710 -0.3342116
-5.67 0.0000 337.4996342 -337.9062557 -0.4066215
-5.50 0.0001 380.4433944 -380.8981149 -0.4547206
-5.33 0.0002 396.7214208 -397.1966961 -0.4752753
-5.17 0.0003 396.8187828 -397.2935377 -0.4747550
-5.00 0.0004 396.7105836 -397.1851354 -0.4745518
-4.83 0.0007 396.8242133 -397.3000621 -0.4758488
-4.67 0.0010 396.7095991 -397.1837723 -0.4741732
-4.50 0.0014 396.8191748 -397.2963404 -0.4771656
-4.33 0.0021 396.7173727 -397.1921288 -0.4747562
-4.17 0.0031 396.8049721 -397.2839621 -0.4789900
-4.00 0.0045 396.7304253 -397.2076238 -0.4771985
-3.83 0.0065 396.7840500 -397.2663261 -0.4822760
-3.67 0.0094 396.7431962 -397.2262680 -0.4830718
-3.50 0.0136 396.7584969 -397.2477542 -0.4892573
-3.33 0.0197 396.7482825 -397.2436821 -0.4953996
-3.17 0.0284 396.7277348 -397.2324089 -0.5046741
-3.00 0.0408 396.7356407 -397.2561705 -0.5205298
-2.83 0.0588 396.6850372 -397.2232969 -0.5382596
-2.67 0.0855 396.6898895 -397.2615777 -0.5716882
-2.50 0.1243 396.6116448 -397.2216098 -0.6099650
-2.33 0.1807 396.5824079 -397.2597112 -0.6773033
-2.17 0.2630 396.4645107 -397.2265656 -0.7620549
-2.00 0.3837 396.3538823 -397.2522337 -0.8983515
-1.83 0.5584 396.1518105 -397.2357759 -1.0839654
-1.67 0.8051 395.8771515 -397.2420704 -1.3649189
-1.50 1.1452 395.4823173 -397.2460495 -1.7637322
-1.33 1.6033 394.8890658 -397.2326056 -2.3435397
-1.17 2.1934 394.0840691 -397.2546905 -3.1706214
-1.00 2.8922 392.8953728 -397.2294435 -4.3340707
-0.83 3.6205 391.3149585 -397.2514074 -5.9364489
-0.67 4.2680 389.1279664 -397.1572748 -8.0293084
-0.50 4.7541 386.3376353 -397.8177719 -11.4801366
-0.33 5.0654 382.7808853 -398.7285266 -15.9476412
-0.17 5.2324 378.4775357 -397.8183310 -19.3407953
0.00 5.2847 373.3605980 -393.8809497 -20.5203517
0.17 5.2319 367.4322959 -386.7757514 -19.3434555
0.33 5.0638 360.7220894 -376.6750049 -15.9529154
0.50 4.7505 353.2051745 -364.6928658 -11.4876913
0.67 4.2618 345.0061122 -353.0447933 -8.0386811
0.83 3.6117 336.1052102 -342.0517801 -5.9465700
1.00 2.8811 326.7051327 -331.0488463 -4.3437136
1.17 2.1808 316.8123328 -319.9902986 -3.1779658
1.33 1.5900 306.6272007 -308.9739635 -2.3467628
1.50 1.1320 296.1652281 -297.9259503 -1.7607222
1.67 0.7927 285.5442871 -286.8979955 -1.3537084
1.83 0.5473 274.8023425 -275.8649978 -1.0626553
2.00 0.3740 263.9553960 -264.8205867 -0.8651907
2.17 0.2548 253.0883920 -253.8040326 -0.7156406
2.33 0.1739 242.1286184 -242.7448775 -0.6162591
2.50 0.1188 231.2063759 -231.7397775 -0.5334016
2.67 0.0810 220.1952784 -220.6738703 -0.4785919
2.83 0.0553 209.2415775 -209.6696920 -0.4281145
3.00 0.0379 198.2167968 -198.6094341 -0.3926372
3.17 0.0262 187.2340157 -187.5927342 -0.3587185
3.33 0.0180 176.2207149 -176.5516785 -0.3309636
3.50 0.0122 165.2036986 -165.5097737 -0.3060751
3.67 0.0083 154.2177841 -154.4987819 -0.2809978
3.83 0.0057 143.1625068 -143.4235021 -0.2609953
4.00 0.0039 132.2105158 -132.4473374 -0.2368216
4.17 0.0026 121.1187439 -121.3378441 -0.2191002
4.33 0.0018 110.1974680 -110.3931471 -0.1956791
4.50 0.0012 99.0786234 -99.2570074 -0.1783840
4.67 0.0008 88.1761066 -88.3322651 -0.1561585
4.83 0.0005 77.0463829 -77.1844137 -0.1380308
5.00 0.0003 66.1445699 -66.2620241 -0.1174542
5.17 0.0002 55.0239519 -55.1217864 -0.0978346
5.33 0.0001 44.1027654 -44.1817708 -0.0790055
5.50 0.0001 50.7477906 -50.8272631 -0.0794725
5.67 0.0000 86.8012533 -86.9207376 -0.1194843
5.83 0.0000 142.7394634 -142.9189208 -0.1794574
6.00 0.0000 209.3965397 -209.6549270 -0.2583872

2190
PW/examples/ESM_example/reference/Al001_bc3_vm05.out
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File diff suppressed because it is too large Load Diff

144
PW/examples/ESM_example/reference/Al001_bc3_vp05.esm1
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@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0000 278.1113088 -277.7717710 0.3395378
-5.67 0.0000 338.3134157 -337.9062557 0.4071600
-5.50 0.0001 381.3577886 -380.8981149 0.4596736
-5.33 0.0001 397.6740689 -397.1966961 0.4773728
-5.17 0.0002 397.7716781 -397.2935377 0.4781404
-5.00 0.0004 397.6632336 -397.1851354 0.4780982
-4.83 0.0006 397.7771582 -397.3000621 0.4770961
-4.67 0.0009 397.6622974 -397.1837723 0.4785252
-4.50 0.0014 397.7721712 -397.2963404 0.4758308
-4.33 0.0020 397.6701722 -397.1921288 0.4780434
-4.17 0.0030 397.7580365 -397.2839621 0.4740744
-4.00 0.0044 397.6833850 -397.2076238 0.4757613
-3.83 0.0064 397.7372244 -397.2663261 0.4708984
-3.67 0.0092 397.6963872 -397.2262680 0.4701192
-3.50 0.0134 397.7118613 -397.2477542 0.4641071
-3.33 0.0195 397.7018006 -397.2436821 0.4581185
-3.17 0.0281 397.6814215 -397.2324089 0.4490125
-3.00 0.0404 397.6896238 -397.2561705 0.4334533
-2.83 0.0584 397.6392421 -397.2232969 0.4159452
-2.67 0.0850 397.6445351 -397.2615777 0.3829574
-2.50 0.1238 397.5666348 -397.2216098 0.3450250
-2.33 0.1801 397.5379835 -397.2597112 0.2782723
-2.17 0.2624 397.4206110 -397.2265656 0.1940454
-2.00 0.3833 397.3106997 -397.2522337 0.0584659
-1.83 0.5582 397.1093394 -397.2357759 -0.1264365
-1.67 0.8051 396.8354620 -397.2420704 -0.4066085
-1.50 1.1455 396.4414227 -397.2460495 -0.8046268
-1.33 1.6040 395.8488590 -397.2326056 -1.3837466
-1.17 2.1943 395.0445334 -397.2546905 -2.2101571
-1.00 2.8930 393.8562601 -397.2294435 -3.3731834
-0.83 3.6205 392.2762852 -397.2514074 -4.9751222
-0.67 4.2667 390.0896125 -397.1572748 -7.0676623
-0.50 4.7509 387.2999319 -397.8177719 -10.5178400
-0.33 5.0602 383.7442313 -398.7285266 -14.9842953
-0.17 5.2256 379.4427870 -397.8183310 -18.3755440
0.00 5.2775 374.3287556 -393.8809497 -19.5521941
0.17 5.2265 368.4044274 -386.7757514 -18.3713240
0.33 5.0625 361.6990475 -376.6750049 -14.9759573
0.50 4.7555 354.1870403 -364.6928658 -10.5058254
0.67 4.2740 345.9922142 -353.0447933 -7.0525791
0.83 3.6306 337.0935694 -342.0517801 -4.9582107
1.00 2.9053 327.6929966 -331.0488463 -3.3558497
1.17 2.2082 317.7958946 -319.9902986 -2.1944039
1.33 1.6184 307.6023923 -308.9739635 -1.3715712
1.50 1.1597 297.1276460 -297.9259503 -0.7983043
1.67 0.8183 286.4897425 -286.8979955 -0.4082530
1.83 0.5701 275.7269189 -275.8649978 -0.1380790
2.00 0.3936 264.8555438 -264.8205867 0.0349571
2.17 0.2712 253.9611983 -253.8040326 0.1571658
2.33 0.1874 242.9714341 -242.7448775 0.2265566
2.50 0.1297 232.0172877 -231.7397775 0.2775102
2.67 0.0898 220.9724355 -220.6738703 0.2985652
2.83 0.0623 209.9837992 -209.6696920 0.3141072
3.00 0.0435 198.9228590 -198.6094341 0.3134249
3.17 0.0306 187.9031751 -187.5927342 0.3104409
3.33 0.0215 176.8522317 -176.5516785 0.3005532
3.50 0.0150 165.7970278 -165.5097737 0.2872541
3.67 0.0104 154.7725907 -154.4987819 0.2738088
3.83 0.0073 143.6782961 -143.4235021 0.2547940
4.00 0.0051 132.6872953 -132.4473374 0.2399578
4.17 0.0036 121.5559830 -121.3378441 0.2181389
4.33 0.0025 110.5954396 -110.3931471 0.2022926
4.50 0.0017 99.4367426 -99.2570074 0.1797352
4.67 0.0012 88.4948172 -88.3322651 0.1625521
4.83 0.0008 77.3250793 -77.1844137 0.1406656
5.00 0.0005 66.3837571 -66.2620241 0.1217331
5.17 0.0003 55.2230768 -55.1217864 0.1012903
5.33 0.0002 44.2622827 -44.1817708 0.0805118
5.50 0.0001 50.9107111 -50.8272631 0.0834481
5.67 0.0001 87.0398556 -86.9207376 0.1191181
5.83 0.0000 143.1031755 -142.9189208 0.1842547
6.00 0.0000 209.9127665 -209.6549270 0.2578395
-5.83 0.0000 278.1389422 -277.7717710 0.3671712
-5.67 0.0000 338.3474105 -337.9062557 0.4411549
-5.50 0.0001 381.3963000 -380.8981149 0.4981851
-5.33 0.0001 397.7142852 -397.1966961 0.5175891
-5.17 0.0002 397.8119040 -397.2935377 0.5183663
-5.00 0.0004 397.7034485 -397.1851354 0.5183130
-4.83 0.0006 397.8173841 -397.3000621 0.5173220
-4.67 0.0010 397.7025108 -397.1837723 0.5187385
-4.50 0.0014 397.8123941 -397.2963404 0.5160537
-4.33 0.0021 397.7103820 -397.1921288 0.5182532
-4.17 0.0030 397.7982512 -397.2839621 0.5142892
-4.00 0.0045 397.7235857 -397.2076238 0.5159619
-3.83 0.0064 397.7774212 -397.2663261 0.5110951
-3.67 0.0093 397.7365655 -397.2262680 0.5102975
-3.50 0.0135 397.7520207 -397.2477542 0.5042665
-3.33 0.0196 397.7419289 -397.2436821 0.4982468
-3.17 0.0282 397.7215053 -397.2324089 0.4890964
-3.00 0.0406 397.7296493 -397.2561705 0.4734788
-2.83 0.0586 397.6791822 -397.2232969 0.4558854
-2.67 0.0852 397.6843684 -397.2615777 0.4227907
-2.50 0.1241 397.6063187 -397.2216098 0.3847089
-2.33 0.1805 397.5774801 -397.2597112 0.3177689
-2.17 0.2629 397.4598581 -397.2265656 0.2332926
-2.00 0.3838 397.3496327 -397.2522337 0.0973989
-1.83 0.5589 397.1478686 -397.2357759 -0.0879073
-1.67 0.8059 396.8734846 -397.2420704 -0.3685858
-1.50 1.1464 396.4788160 -397.2460495 -0.7672336
-1.33 1.6050 395.8854793 -397.2326056 -1.3471263
-1.17 2.1955 395.0802240 -397.2546905 -2.1744665
-1.00 2.8942 393.8908387 -397.2294435 -3.3386048
-0.83 3.6219 392.3095640 -397.2514074 -4.9418434
-0.67 4.2680 390.1213822 -397.1572748 -7.0358926
-0.50 4.7522 387.3299890 -397.8177719 -10.4877829
-0.33 5.0614 383.7723701 -398.7285266 -14.9561564
-0.17 5.2265 379.4688342 -397.8183310 -18.3494968
0.00 5.2779 374.3525792 -393.8809497 -19.5283705
0.17 5.2264 368.4259606 -386.7757514 -18.3497908
0.33 5.0619 361.7183016 -376.6750049 -14.9567033
0.50 4.7544 354.2041008 -364.6928658 -10.4887650
0.67 4.2726 346.0072443 -353.0447933 -7.0375490
0.83 3.6290 337.1067745 -342.0517801 -4.9450056
1.00 2.9037 327.7046209 -331.0488463 -3.3442254
1.17 2.2067 317.8061759 -319.9902986 -2.1841227
1.33 1.6171 307.6115620 -308.9739635 -1.3624015
1.50 1.1586 297.1358991 -297.9259503 -0.7900512
1.67 0.8175 286.4972457 -286.8979955 -0.4007498
1.83 0.5694 275.7338051 -275.8649978 -0.1311927
2.00 0.3931 264.8619157 -264.8205867 0.0413289
2.17 0.2708 253.9671390 -253.8040326 0.1631065
2.33 0.1871 242.9769977 -242.7448775 0.2321202
2.50 0.1295 232.0225237 -231.7397775 0.2827462
2.67 0.0896 220.9773675 -220.6738703 0.3034972
2.83 0.0622 209.9884556 -209.6696920 0.3187636
3.00 0.0434 198.9272479 -198.6094341 0.3178139
3.17 0.0306 187.9073114 -187.5927342 0.3145772
3.33 0.0214 176.8561186 -176.5516785 0.3044401
3.50 0.0149 165.8006694 -165.5097737 0.2908957
3.67 0.0104 154.7759922 -154.4987819 0.2772104
3.83 0.0073 143.6814522 -143.4235021 0.2579501
4.00 0.0051 132.6902163 -132.4473374 0.2428789
4.17 0.0036 121.5586552 -121.3378441 0.2208111
4.33 0.0025 110.5978796 -110.3931471 0.2047325
4.50 0.0017 99.4389302 -99.2570074 0.1819227
4.67 0.0012 88.4967736 -88.3322651 0.1645085
4.83 0.0008 77.3267813 -77.1844137 0.1423675
5.00 0.0005 66.3852273 -66.2620241 0.1232032
5.17 0.0003 55.2242925 -55.1217864 0.1025061
5.33 0.0002 44.2632642 -44.1817708 0.0814933
5.50 0.0001 50.9131840 -50.8272631 0.0859210
5.67 0.0001 87.0466924 -86.9207376 0.1259548
5.83 0.0000 143.1162822 -142.9189208 0.1973614
6.00 0.0000 209.9331212 -209.6549270 0.2781942

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PW/examples/ESM_example/reference/Al001_bc3_vp05.out
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144
PW/examples/ESM_example/reference/Al001_pbc.esm1
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@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0000 -30.8177929 33.0282023 2.2104094
-5.67 0.0000 -30.5879104 32.7957693 2.2078589
-5.50 0.0001 -30.2047768 32.4147204 2.2099436
-5.33 0.0002 -29.6683994 31.8768662 2.2084668
-5.17 0.0003 -28.9787892 31.1878991 2.2091100
-5.00 0.0004 -28.1359615 30.3451520 2.2091905
-4.83 0.0006 -27.1399403 29.3479804 2.2080401
-4.67 0.0010 -25.9907619 28.2003544 2.2095925
-4.50 0.0014 -24.6884769 26.8952254 2.2067485
-4.33 0.0021 -23.2331553 25.4422152 2.2090599
-4.17 0.0031 -21.6248988 23.8298575 2.2049587
-4.00 0.0045 -19.8638596 22.0705590 2.2066993
-3.83 0.0065 -17.9502567 20.1519880 2.2017313
-3.67 0.0093 -15.8843978 18.0853456 2.2009478
-3.50 0.0135 -13.6667252 15.8615803 2.1948550
-3.33 0.0196 -11.2978892 13.4866875 2.1887983
-3.17 0.0282 -8.7788327 10.9584536 2.1796208
-3.00 0.0406 -6.1108951 8.2748260 2.1639309
-2.83 0.0586 -3.2959895 5.4423256 2.1463361
-2.67 0.0852 -0.3369122 2.4500722 2.1131600
-2.50 0.1240 2.7622159 -0.6871181 2.0750978
-2.33 0.1803 5.9953782 -3.9872710 2.0081072
-2.17 0.2626 9.3538365 -7.4301479 1.9236886
-2.00 0.3833 12.8248204 -11.0369807 1.7878397
-1.83 0.5581 16.3896238 -14.7869309 1.6026930
-1.67 0.8049 20.0212290 -18.6989616 1.3222673
-1.50 1.1451 23.6815467 -22.7575290 0.9240178
-1.33 1.6034 27.3181082 -26.9733550 0.3447531
-1.17 2.1937 30.8604832 -31.3422432 -0.4817600
-1.00 2.8924 34.2184942 -35.8632275 -1.6447333
-0.83 3.6206 37.2860765 -40.5326852 -3.2466087
-0.67 4.2677 39.9530919 -45.2921270 -5.3390350
-0.50 4.7533 42.1214198 -50.9107413 -8.7893216
-0.33 5.0639 43.7167981 -56.9729990 -13.2562009
-0.17 5.2304 44.6911896 -61.3396639 -16.6484743
0.00 5.2825 45.0186918 -62.8455511 -17.8268593
0.17 5.2304 44.6911919 -61.3396639 -16.6484720
0.33 5.0639 43.7168028 -56.9729990 -13.2561962
0.50 4.7533 42.1214266 -50.9107413 -8.7893148
0.67 4.2677 39.9531007 -45.2921270 -5.3390262
0.83 3.6206 37.2860870 -40.5326852 -3.2465982
1.00 2.8924 34.2185062 -35.8632275 -1.6447213
1.17 2.1937 30.8604964 -31.3422432 -0.4817469
1.33 1.6034 27.3181222 -26.9733550 0.3447672
1.50 1.1451 23.6815615 -22.7575290 0.9240325
1.67 0.8049 20.0212442 -18.6989616 1.3222826
1.83 0.5581 16.3896393 -14.7869309 1.6027085
2.00 0.3833 12.8248361 -11.0369807 1.7878554
2.17 0.2626 9.3538521 -7.4301479 1.9237042
2.33 0.1803 5.9953937 -3.9872710 2.0081227
2.50 0.1240 2.7622311 -0.6871181 2.0751130
2.67 0.0852 -0.3368974 2.4500722 2.1131748
2.83 0.0586 -3.2959751 5.4423256 2.1463505
3.00 0.0406 -6.1108812 8.2748260 2.1639448
3.17 0.0283 -8.7788194 10.9584536 2.1796341
3.33 0.0196 -11.2978765 13.4866875 2.1888110
3.50 0.0135 -13.6667132 15.8615803 2.1948670
3.67 0.0093 -15.8843865 18.0853456 2.2009591
3.83 0.0065 -17.9502461 20.1519880 2.2017419
4.00 0.0045 -19.8638498 22.0705590 2.2067092
4.17 0.0031 -21.6248897 23.8298575 2.2049678
4.33 0.0021 -23.2331470 25.4422152 2.2090682
4.50 0.0014 -24.6884694 26.8952254 2.2067560
4.67 0.0010 -25.9907552 28.2003544 2.2095992
4.83 0.0006 -27.1399345 29.3479804 2.2080460
5.00 0.0004 -28.1359565 30.3451520 2.2091955
5.17 0.0003 -28.9787850 31.1878991 2.2091142
5.33 0.0002 -29.6683960 31.8768662 2.2084702
5.50 0.0001 -30.2047742 32.4147204 2.2099462
5.67 0.0000 -30.5879087 32.7957693 2.2078606
5.83 0.0000 -30.8177920 33.0282023 2.2104103
6.00 0.0000 -30.8944204 33.1020464 2.2076260
-5.83 0.0000 -30.8177009 33.0282023 2.2105014
-5.67 0.0000 -30.5878156 32.7957693 2.2079537
-5.50 0.0001 -30.2046792 32.4147204 2.2100413
-5.33 0.0002 -29.6682990 31.8768662 2.2085672
-5.17 0.0003 -28.9786860 31.1878991 2.2092132
-5.00 0.0004 -28.1358555 30.3451520 2.2092965
-4.83 0.0006 -27.1398315 29.3479804 2.2081489
-4.67 0.0010 -25.9906503 28.2003544 2.2097041
-4.50 0.0014 -24.6883626 26.8952254 2.2068628
-4.33 0.0021 -23.2330383 25.4422152 2.2091769
-4.17 0.0031 -21.6247792 23.8298575 2.2050783
-4.00 0.0045 -19.8637375 22.0705590 2.2068215
-3.83 0.0065 -17.9501322 20.1519880 2.2018558
-3.67 0.0093 -15.8842712 18.0853456 2.2010744
-3.50 0.0135 -13.6665967 15.8615803 2.1949836
-3.33 0.0196 -11.2977590 13.4866875 2.1889285
-3.17 0.0283 -8.7787015 10.9584536 2.1797520
-3.00 0.0406 -6.1107636 8.2748260 2.1640625
-2.83 0.0586 -3.2958585 5.4423256 2.1464671
-2.67 0.0852 -0.3367829 2.4500722 2.1132892
-2.50 0.1240 2.7623418 -0.6871181 2.0752237
-2.33 0.1803 5.9954987 -3.9872710 2.0082277
-2.17 0.2626 9.3539489 -7.4301479 1.9238010
-2.00 0.3834 12.8249214 -11.0369807 1.7879407
-1.83 0.5582 16.3897090 -14.7869309 1.6027781
-1.67 0.8049 20.0212930 -18.6989616 1.3223314
-1.50 1.1452 23.6815832 -22.7575290 0.9240542
-1.33 1.6035 27.3181096 -26.9733550 0.3447546
-1.17 2.1937 30.8604415 -31.3422432 -0.4818017
-1.00 2.8925 34.2184015 -35.8632275 -1.6448260
-0.83 3.6206 37.2859264 -40.5326852 -3.2467588
-0.67 4.2677 39.9528812 -45.2921270 -5.3392458
-0.50 4.7532 42.1211498 -50.9107413 -8.7895916
-0.33 5.0638 43.7164759 -56.9729990 -13.2565231
-0.17 5.2303 44.6908280 -61.3396639 -16.6488359
0.00 5.2824 45.0183081 -62.8455511 -17.8272430
0.17 5.2303 44.6908055 -61.3396639 -16.6488584
0.33 5.0638 43.7164319 -56.9729990 -13.2565671
0.50 4.7532 42.1210864 -50.9107413 -8.7896549
0.67 4.2677 39.9528013 -45.2921270 -5.3393257
0.83 3.6206 37.2858334 -40.5326852 -3.2468519
1.00 2.8925 34.2182988 -35.8632275 -1.6449288
1.17 2.1937 30.8603323 -31.3422432 -0.4819110
1.33 1.6034 27.3179967 -26.9733550 0.3446416
1.50 1.1452 23.6814688 -22.7575290 0.9239399
1.67 0.8049 20.0211789 -18.6989616 1.3222173
1.83 0.5582 16.3895965 -14.7869309 1.6026656
2.00 0.3834 12.8248113 -11.0369807 1.7878306
2.17 0.2626 9.3538420 -7.4301479 1.9236941
2.33 0.1803 5.9953955 -3.9872710 2.0081245
2.50 0.1240 2.7622426 -0.6871181 2.0751245
2.67 0.0852 -0.3368779 2.4500722 2.1131942
2.83 0.0586 -3.2959491 5.4423256 2.1463766
3.00 0.0406 -6.1108496 8.2748260 2.1639764
3.17 0.0283 -8.7787829 10.9584536 2.1796706
3.33 0.0196 -11.2978358 13.4866875 2.1888518
3.50 0.0135 -13.6666687 15.8615803 2.1949116
3.67 0.0093 -15.8843384 18.0853456 2.2010072
3.83 0.0065 -17.9501947 20.1519880 2.2017933
4.00 0.0045 -19.8637952 22.0705590 2.2067638
4.17 0.0031 -21.6248321 23.8298575 2.2050255
4.33 0.0021 -23.2330863 25.4422152 2.2091288
4.50 0.0014 -24.6884059 26.8952254 2.2068196
4.67 0.0010 -25.9906888 28.2003544 2.2096657
4.83 0.0006 -27.1398651 29.3479804 2.2081153
5.00 0.0004 -28.1358843 30.3451520 2.2092677
5.17 0.0003 -28.9787100 31.1878991 2.2091892
5.33 0.0002 -29.6683182 31.8768662 2.2085480
5.50 0.0001 -30.2046936 32.4147204 2.2100268
5.67 0.0000 -30.5878252 32.7957693 2.2079441
5.83 0.0000 -30.8177057 33.0282023 2.2104966
6.00 0.0000 -30.8943313 33.1020464 2.2077151

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PW/examples/ESM_example/reference/Al001_pbc.out
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@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 16: 2:34
Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:32:27
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
@ -37,9 +26,11 @@ Warning: card / ignored
Found symmetry operation: I + ( -0.5000 0.0000 0.0000)
This is a supercell, fractional translations are disabled
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 187 187 54 8037 8037 1261
Max 188 188 56 8044 8044 1262
Sum 749 749 221 32157 32157 5047
@ -79,7 +70,7 @@ Warning: card / ignored
PseudoPot. # 1 for Al read from file:
/home/pietro/trunk/espresso/pseudo/Al.pbe-n-van.UPF
/home/pietro/espresso-svn/pseudo/Al.pbe-n-van.UPF
MD5 check sum: b11ded24487aef5bc42d5c7a2e22a7b6
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated by new atomic code, or converted to UPF format
@ -127,7 +118,9 @@ Warning: card / ignored
Dense grid: 32157 G-vectors FFT dimensions: ( 32, 32, 72)
Estimated max dynamical RAM per process > 35.50Mb
Estimated max dynamical RAM per process > 8.92Mb
Estimated total allocated dynamical RAM > 35.66Mb
Check: negative/imaginary core charge= -0.000012 0.000000
@ -139,9 +132,9 @@ Warning: card / ignored
negative rho (up, down): 1.687E-04 0.000E+00
Starting wfc are 16 randomized atomic wfcs
total cpu time spent up to now is 1.1 secs
total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 29.9 Mb
per-process dynamical memory: 10.2 Mb
Self-consistent Calculation
@ -153,236 +146,236 @@ Warning: card / ignored
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.47E-04, avg # of iterations = 1.8
ethr = 6.48E-04, avg # of iterations = 1.7
negative rho (up, down): 1.048E-04 0.000E+00
negative rho (up, down): 1.049E-04 0.000E+00
total cpu time spent up to now is 3.9 secs
total cpu time spent up to now is 2.5 secs
total energy = -49.52137028 Ry
Harris-Foulkes estimate = -49.54102226 Ry
estimated scf accuracy < 0.07933266 Ry
total energy = -49.52137436 Ry
Harris-Foulkes estimate = -49.54102001 Ry
estimated scf accuracy < 0.07930349 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.61E-04, avg # of iterations = 1.0
negative rho (up, down): 2.208E-05 0.000E+00
negative rho (up, down): 2.209E-05 0.000E+00
total cpu time spent up to now is 5.0 secs
total cpu time spent up to now is 2.9 secs
total energy = -49.51397079 Ry
Harris-Foulkes estimate = -49.52360071 Ry
estimated scf accuracy < 0.02433907 Ry
total energy = -49.51396689 Ry
Harris-Foulkes estimate = -49.52360241 Ry
estimated scf accuracy < 0.02434576 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.03E-04, avg # of iterations = 1.0
negative rho (up, down): 1.197E-06 0.000E+00
negative rho (up, down): 1.207E-06 0.000E+00
total cpu time spent up to now is 6.1 secs
total cpu time spent up to now is 3.6 secs
total energy = -49.51667251 Ry
Harris-Foulkes estimate = -49.51707079 Ry
estimated scf accuracy < 0.00107687 Ry
total energy = -49.51667263 Ry
Harris-Foulkes estimate = -49.51707206 Ry
estimated scf accuracy < 0.00107868 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.97E-06, avg # of iterations = 2.6
ethr = 8.99E-06, avg # of iterations = 2.6
negative rho (up, down): 2.177E-07 0.000E+00
negative rho (up, down): 2.171E-07 0.000E+00
total cpu time spent up to now is 7.6 secs
total cpu time spent up to now is 4.2 secs
total energy = -49.51681494 Ry
Harris-Foulkes estimate = -49.51699970 Ry
estimated scf accuracy < 0.00039733 Ry
total energy = -49.51681370 Ry
Harris-Foulkes estimate = -49.51700289 Ry
estimated scf accuracy < 0.00040656 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.31E-06, avg # of iterations = 1.7
ethr = 3.39E-06, avg # of iterations = 1.6
total cpu time spent up to now is 8.8 secs
total cpu time spent up to now is 4.7 secs
total energy = -49.51687691 Ry
Harris-Foulkes estimate = -49.51687579 Ry
estimated scf accuracy < 0.00000125 Ry
total energy = -49.51687682 Ry
Harris-Foulkes estimate = -49.51687572 Ry
estimated scf accuracy < 0.00000124 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.05E-08, avg # of iterations = 4.1
ethr = 1.04E-08, avg # of iterations = 3.6
total cpu time spent up to now is 10.7 secs
total cpu time spent up to now is 5.8 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-9.1599 -5.5843 -5.5843 -3.8763 -3.8763 -3.1142 -2.0988 -1.2266
0.0687 0.1208
-9.1596 -5.5840 -5.5840 -3.8760 -3.8760 -3.1140 -2.0986 -1.2263
0.0687 0.1210
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-8.9118 -6.7170 -5.3401 -3.6486 -3.1976 -2.8766 -2.3047 -1.7449
-0.8093 0.3517
-8.9115 -6.7167 -5.3398 -3.6483 -3.1974 -2.8764 -2.3044 -1.7446
-0.8091 0.3518
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-8.4175 -7.6821 -4.8545 -4.1348 -3.1972 -2.5413 -2.4041 -1.7053
-0.4699 0.8098
-8.4173 -7.6818 -4.8542 -4.1345 -3.1969 -2.5410 -2.4039 -1.7051
-0.4696 0.8100
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-8.4175 -7.6821 -4.8545 -4.1348 -3.1972 -2.5413 -2.4041 -1.7053
-0.4699 0.8098
-8.4173 -7.6818 -4.8542 -4.1345 -3.1969 -2.5410 -2.4039 -1.7051
-0.4696 0.8099
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-8.9118 -6.7170 -5.3401 -3.6486 -3.1976 -2.8766 -2.3047 -1.7449
-0.8093 0.3517
-8.9115 -6.7167 -5.3398 -3.6483 -3.1974 -2.8764 -2.3044 -1.7446
-0.8091 0.3518
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-9.1599 -5.5843 -5.5843 -3.8763 -3.8763 -3.1142 -2.0988 -1.2266
0.0686 0.1208
-9.1596 -5.5840 -5.5840 -3.8760 -3.8760 -3.1140 -2.0986 -1.2263
0.0688 0.1210
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-8.9118 -6.7170 -5.3401 -3.6486 -3.1976 -2.8766 -2.3047 -1.7449
-0.8093 0.3517
-8.9115 -6.7167 -5.3398 -3.6483 -3.1974 -2.8764 -2.3044 -1.7446
-0.8091 0.3518
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-8.6640 -6.4726 -6.4726 -4.3181 -2.6392 -2.0828 -2.0827 -0.7700
-0.5754 -0.5753
-8.6637 -6.4724 -6.4723 -4.3178 -2.6390 -2.0825 -2.0824 -0.7697
-0.5752 -0.5752
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-8.1704 -7.4361 -5.9862 -5.2641 -2.1675 -1.6528 -1.4696 -1.0704
-0.2704 -0.1097
-8.1701 -7.4358 -5.9860 -5.2638 -2.1673 -1.6525 -1.4694 -1.0701
-0.2701 -0.1095
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-8.1704 -7.4361 -5.9862 -5.2641 -2.1675 -1.6528 -1.4696 -1.0704
-0.2704 -0.1096
-8.1701 -7.4358 -5.9860 -5.2638 -2.1673 -1.6525 -1.4694 -1.0701
-0.2701 -0.1095
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-8.6640 -6.4726 -6.4726 -4.3181 -2.6392 -2.0828 -2.0827 -0.7700
-0.5754 -0.5753
-8.6637 -6.4724 -6.4723 -4.3178 -2.6390 -2.0825 -2.0824 -0.7697
-0.5752 -0.5752
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-8.9118 -6.7170 -5.3401 -3.6486 -3.1976 -2.8766 -2.3047 -1.7449
-0.8093 0.3517
-8.9115 -6.7167 -5.3398 -3.6483 -3.1974 -2.8764 -2.3044 -1.7446
-0.8091 0.3518
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-8.4175 -7.6821 -4.8545 -4.1348 -3.1972 -2.5413 -2.4041 -1.7053
-0.4699 0.8098
-8.4173 -7.6818 -4.8542 -4.1345 -3.1969 -2.5410 -2.4039 -1.7051
-0.4696 0.8100
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-8.1704 -7.4361 -5.9862 -5.2641 -2.1675 -1.6528 -1.4696 -1.0704
-0.2704 -0.1097
-8.1701 -7.4358 -5.9860 -5.2638 -2.1673 -1.6525 -1.4694 -1.0701
-0.2701 -0.1095
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-7.6784 -6.9466 -6.9466 -6.2186 -1.6965 -1.0006 -1.0006 -0.3073
0.0775 0.1412
-7.6781 -6.9463 -6.9463 -6.2183 -1.6964 -1.0005 -1.0004 -0.3071
0.0778 0.1415
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
-7.6784 -6.9466 -6.9466 -6.2186 -1.6965 -1.0006 -1.0006 -0.3073
0.0775 0.0775
-7.6781 -6.9463 -6.9463 -6.2183 -1.6964 -1.0005 -1.0004 -0.3069
0.0778 0.1415
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-8.1704 -7.4361 -5.9862 -5.2641 -2.1675 -1.6528 -1.4696 -1.0704
-0.2704 -0.1097
-8.1701 -7.4358 -5.9860 -5.2638 -2.1673 -1.6525 -1.4694 -1.0701
-0.2701 -0.1095
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-8.4175 -7.6821 -4.8545 -4.1348 -3.1972 -2.5413 -2.4041 -1.7053
-0.4699 0.8098
-8.4173 -7.6818 -4.8542 -4.1345 -3.1969 -2.5410 -2.4039 -1.7051
-0.4696 0.8099
the Fermi energy is -2.0476 ev
the Fermi energy is -2.0474 ev
! total energy = -49.51687844 Ry
Harris-Foulkes estimate = -49.51687884 Ry
estimated scf accuracy < 0.00000096 Ry
! total energy = -49.51687848 Ry
Harris-Foulkes estimate = -49.51687878 Ry
estimated scf accuracy < 0.00000080 Ry
The total energy is the sum of the following terms:
one-electron contribution = -30.14397552 Ry
hartree contribution = 16.60013055 Ry
xc contribution = -39.21886790 Ry
one-electron contribution = -30.14379857 Ry
hartree contribution = 16.59991850 Ry
xc contribution = -39.21883267 Ry
ewald contribution = 3.24848002 Ry
smearing contrib. (-TS) = -0.00264559 Ry
smearing contrib. (-TS) = -0.00264575 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000015 -0.00000020 0.00000013
atom 2 type 1 force = 0.00000015 0.00000012 -0.00000000
atom 3 type 1 force = -0.00000048 0.00000021 0.00000016
atom 4 type 1 force = 0.00000048 -0.00000012 -0.00000029
atom 1 type 1 force = 0.00000012 -0.00000045 -0.00000015
atom 2 type 1 force = -0.00000012 0.00000026 0.00000014
atom 3 type 1 force = -0.00000021 0.00000046 0.00000002
atom 4 type 1 force = 0.00000021 -0.00000027 -0.00000001
Total force = 0.000001 Total SCF correction = 0.000003
Total force = 0.000001 Total SCF correction = 0.000014
SCF correction compared to forces is large: reduce conv_thr to get better values
Writing output data file Al001_pbc.save
init_run : 1.10s CPU 1.11s WALL ( 1 calls)
electrons : 9.52s CPU 9.55s WALL ( 1 calls)
forces : 0.48s CPU 0.48s WALL ( 1 calls)
init_run : 0.49s CPU 0.78s WALL ( 1 calls)
electrons : 3.45s CPU 4.95s WALL ( 1 calls)
forces : 0.26s CPU 0.46s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.75s CPU 0.75s WALL ( 1 calls)
potinit : 0.08s CPU 0.09s WALL ( 1 calls)
wfcinit : 0.26s CPU 0.36s WALL ( 1 calls)
potinit : 0.05s CPU 0.08s WALL ( 1 calls)
Called by electrons:
c_bands : 7.71s CPU 7.73s WALL ( 7 calls)
sum_band : 1.41s CPU 1.40s WALL ( 7 calls)
v_of_rho : 0.34s CPU 0.34s WALL ( 7 calls)
newd : 0.11s CPU 0.11s WALL ( 7 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 7 calls)
c_bands : 2.84s CPU 4.18s WALL ( 7 calls)
sum_band : 0.44s CPU 0.55s WALL ( 7 calls)
v_of_rho : 0.11s CPU 0.15s WALL ( 7 calls)
newd : 0.04s CPU 0.06s WALL ( 7 calls)
mix_rho : 0.02s CPU 0.01s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.19s CPU 0.19s WALL ( 288 calls)
cegterg : 7.56s CPU 7.57s WALL ( 126 calls)
init_us_2 : 0.05s CPU 0.10s WALL ( 288 calls)
cegterg : 2.72s CPU 4.03s WALL ( 126 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 126 calls)
addusdens : 0.11s CPU 0.10s WALL ( 7 calls)
addusdens : 0.05s CPU 0.06s WALL ( 7 calls)
Called by *egterg:
h_psi : 6.38s CPU 6.36s WALL ( 406 calls)
s_psi : 0.31s CPU 0.32s WALL ( 406 calls)
g_psi : 0.04s CPU 0.03s WALL ( 262 calls)
cdiaghg : 0.07s CPU 0.06s WALL ( 370 calls)
h_psi : 1.84s CPU 2.72s WALL ( 395 calls)
s_psi : 0.14s CPU 0.18s WALL ( 395 calls)
g_psi : 0.02s CPU 0.01s WALL ( 251 calls)
cdiaghg : 0.11s CPU 0.14s WALL ( 359 calls)
Called by h_psi:
h_psi:pot : 6.34s CPU 6.33s WALL ( 406 calls)
h_psi:calbec : 0.40s CPU 0.41s WALL ( 406 calls)
vloc_psi : 5.61s CPU 5.61s WALL ( 406 calls)
add_vuspsi : 0.32s CPU 0.31s WALL ( 406 calls)
h_psi:pot : 1.81s CPU 2.70s WALL ( 395 calls)
h_psi:calbec : 0.21s CPU 0.31s WALL ( 395 calls)
vloc_psi : 1.46s CPU 2.20s WALL ( 395 calls)
add_vuspsi : 0.14s CPU 0.18s WALL ( 395 calls)
General routines
calbec : 0.62s CPU 0.62s WALL ( 604 calls)
fft : 0.15s CPU 0.15s WALL ( 105 calls)
fftw : 6.00s CPU 6.09s WALL ( 7972 calls)
calbec : 0.38s CPU 0.55s WALL ( 593 calls)
fft : 0.05s CPU 0.15s WALL ( 105 calls)
fftw : 1.54s CPU 2.20s WALL ( 7962 calls)
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
Parallel routines
fft_scatter : 0.44s CPU 0.53s WALL ( 8077 calls)
fft_scatter : 0.78s CPU 1.34s WALL ( 8067 calls)
PWSCF : 11.15s CPU 11.20s WALL
PWSCF : 4.30s CPU 6.33s WALL
This run was terminated on: 16: 2:46 21Sep2016
This run was terminated on: 10:32:34 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

238
PW/examples/ESM_example/reference/H2O_bc1.esm1
View File

@ -1,121 +1,121 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-6.24 0.0000 -39.7505084 39.8284286 0.0779202
-6.14 0.0000 -39.6427590 39.7886278 0.1458689
-6.03 0.0000 -39.3201080 39.5140973 0.1939893
-5.93 0.0000 -38.7616313 38.9737885 0.2121572
-5.82 0.0000 -38.0777210 38.2899651 0.2122441
-5.72 0.0000 -37.3937429 37.6058826 0.2121397
-5.61 0.0000 -36.7100204 36.9222751 0.2122548
-5.50 0.0000 -36.0258690 36.2380002 0.2121312
-5.40 0.0000 -35.3422975 35.5545522 0.2122547
-5.29 0.0000 -34.6580253 34.8701582 0.2121329
-5.19 0.0000 -33.9745400 34.1867840 0.2122439
-5.08 0.0000 -33.2902206 33.5023644 0.2121439
-4.97 0.0000 -32.6067434 32.8189683 0.2122249
-4.87 0.0000 -31.9224550 32.1346157 0.2121607
-4.76 0.0000 -31.2389117 31.4511131 0.2122014
-4.66 0.0000 -30.5547204 30.7668992 0.2121787
-4.55 0.0000 -29.8710570 30.0832349 0.2121779
-4.45 0.0000 -29.1870026 29.3991959 0.2121933
-4.34 0.0000 -28.5031954 28.7153542 0.2121588
-4.23 0.0000 -27.8192848 28.0314851 0.2122003
-4.13 0.0000 -27.1353439 27.3474905 0.2121467
-4.02 0.0000 -26.4515523 26.6637495 0.2121972
-3.92 0.0000 -25.7675159 25.9796580 0.2121421
-3.81 0.0000 -25.0837954 25.2959793 0.2121839
-3.70 0.0001 -24.3997193 24.6118620 0.2121427
-3.60 0.0001 -23.7160128 23.9281738 0.2121610
-3.49 0.0001 -23.0319553 23.2440984 0.2121431
-3.39 0.0001 -22.3482115 22.5603415 0.2121300
-3.28 0.0002 -21.6642198 21.8763554 0.2121356
-3.18 0.0003 -20.9804064 21.1924967 0.2120904
-3.07 0.0004 -20.2965080 20.5086170 0.2121090
-2.96 0.0006 -19.6126212 19.8246562 0.2120350
-2.86 0.0008 -18.9288223 19.1408672 0.2120448
-2.75 0.0011 -18.2448886 18.4568339 0.2119454
-2.65 0.0015 -17.5611795 17.7730946 0.2119151
-2.54 0.0022 -16.8772544 17.0890379 0.2117835
-2.43 0.0031 -16.1936298 16.4052951 0.2116653
-2.33 0.0044 -15.5098046 15.7212681 0.2114634
-2.22 0.0061 -14.8262939 15.0374725 0.2111786
-2.12 0.0085 -14.1427006 14.3535166 0.2108160
-2.01 0.0122 -13.4594034 13.6696374 0.2102340
-1.91 0.0177 -12.7762527 12.9857704 0.2095176
-1.80 0.0256 -12.0934358 12.3018041 0.2083683
-1.69 0.0367 -11.4111430 11.6180150 0.2068720
-1.59 0.0522 -10.7294053 10.9339866 0.2045813
-1.48 0.0747 -10.0487859 10.2502387 0.2014527
-1.38 0.1089 -9.3693374 9.5661953 0.1968579
-1.27 0.1607 -8.6921024 8.8824355 0.1903331
-1.16 0.2377 -8.0175958 8.1984346 0.1808388
-1.06 0.3493 -7.3476430 7.5146056 0.1669626
-0.95 0.5133 -6.6839207 6.8307032 0.1467825
-0.85 0.7607 -6.0297349 6.1467518 0.1170169
-0.74 1.1437 -5.3894491 5.4630048 0.0735556
-0.64 1.7157 -4.7701577 4.7788584 0.0087007
-0.53 2.5191 -4.1823050 4.0953942 -0.0869108
-0.42 3.6148 -3.6403832 3.4064845 -0.2338987
-0.32 4.9338 -3.1643807 2.7157122 -0.4486686
-0.21 6.1469 -2.7773142 2.0746683 -0.7026459
-0.11 6.9462 -2.5010219 1.5701063 -0.9309157
0.00 7.3298 -2.3495838 1.2768362 -1.0727475
0.11 7.3958 -2.3305081 1.2240738 -1.1064343
0.21 7.0678 -2.4445066 1.3900545 -1.0544521
0.32 6.2662 -2.6857807 1.7336794 -0.9521013
0.42 5.1382 -3.0398736 2.2092108 -0.8306628
0.53 3.9359 -3.4868508 2.7806308 -0.7062200
0.64 2.8411 -4.0052608 3.4255748 -0.5796860
0.74 1.9635 -4.5753148 4.1081334 -0.4671814
0.85 1.3376 -5.1814312 4.7952000 -0.3862312
0.95 0.9121 -5.8118731 5.4795348 -0.3323383
1.06 0.6234 -6.4592246 6.1634481 -0.2957765
1.16 0.4270 -7.1177888 6.8472732 -0.2705156
1.27 0.2914 -7.7843635 7.5312511 -0.2531125
1.38 0.1990 -8.4561094 8.2150636 -0.2410458
1.48 0.1368 -9.1316262 8.8990270 -0.2325992
1.59 0.0953 -9.8095755 9.5828765 -0.2266989
1.69 0.0672 -10.4892844 10.2667894 -0.2224949
1.80 0.0473 -11.1702668 10.9506987 -0.2195681
1.91 0.0332 -11.8520103 11.6345501 -0.2174602
2.01 0.0232 -12.5345164 12.3185170 -0.2159994
2.12 0.0163 -13.2172513 13.0023202 -0.2149311
2.22 0.0116 -13.9005052 13.6863210 -0.2141842
2.33 0.0084 -14.5837436 14.3701075 -0.2136360
2.43 0.0060 -15.2673540 15.0541056 -0.2132484
2.54 0.0043 -15.9508848 15.7379144 -0.2129704
2.65 0.0030 -16.6346403 16.4218722 -0.2127681
2.75 0.0021 -17.3183624 17.1057364 -0.2126260
2.86 0.0016 -18.0021456 17.7896282 -0.2125175
2.96 0.0011 -18.6860062 18.4735640 -0.2124422
3.07 0.0009 -19.3697688 19.1573848 -0.2123840
3.18 0.0006 -20.0537289 19.8413853 -0.2123435
3.28 0.0004 -20.7374663 20.5251541 -0.2123122
3.39 0.0003 -21.4214802 21.2091896 -0.2122907
3.49 0.0002 -22.1052155 21.8929446 -0.2122710
3.60 0.0002 -22.7892325 22.5769708 -0.2122618
3.70 0.0001 -23.4730040 23.2607590 -0.2122450
3.81 0.0001 -24.1569759 23.9447299 -0.2122460
3.92 0.0001 -24.8408207 24.6285927 -0.2122280
4.02 0.0001 -25.5247116 25.3124749 -0.2122367
4.13 0.0000 -26.2086519 25.9964347 -0.2122172
4.23 0.0000 -26.8924481 26.6802192 -0.2122289
4.34 0.0000 -27.5764821 27.3642700 -0.2122122
4.45 0.0000 -28.2601977 28.0479782 -0.2122195
4.55 0.0000 -28.9442969 28.7320839 -0.2122130
4.66 0.0000 -29.6279720 29.4157647 -0.2122073
4.76 0.0000 -30.3120852 30.0998660 -0.2122192
4.87 0.0000 -30.9957777 30.7835856 -0.2121921
4.97 0.0000 -31.6798428 31.4676137 -0.2122292
5.08 0.0000 -32.3636148 32.1514392 -0.2121755
5.19 0.0000 -33.0475735 32.8353331 -0.2122404
5.29 0.0000 -33.7314754 33.5193150 -0.2121604
5.40 0.0000 -34.4152882 34.2030389 -0.2122493
5.50 0.0000 -35.0993453 34.8871956 -0.2121497
5.61 0.0000 -35.7830031 35.5707502 -0.2122529
5.72 0.0000 -36.4672072 36.2550607 -0.2121466
5.82 0.0000 -37.1507356 36.9384867 -0.2122489
5.93 0.0000 -37.8350445 37.6228919 -0.2121525
6.03 0.0000 -38.4728355 38.2788347 -0.1940008
6.14 0.0000 -39.0057049 38.8598492 -0.1458558
6.24 0.0000 -39.4101580 39.3322221 -0.0779359
-6.24 0.0000 -39.7505648 39.8284286 0.0778638
-6.14 0.0000 -39.6428646 39.7886278 0.1457632
-6.03 0.0000 -39.3202485 39.5140973 0.1938488
-5.93 0.0000 -38.7617850 38.9737885 0.2120035
-5.82 0.0000 -38.0778747 38.2899651 0.2120904
-5.72 0.0000 -37.3938965 37.6058826 0.2119861
-5.61 0.0000 -36.7101741 36.9222751 0.2121010
-5.50 0.0000 -36.0260226 36.2380002 0.2119776
-5.40 0.0000 -35.3424513 35.5545522 0.2121010
-5.29 0.0000 -34.6581789 34.8701582 0.2119793
-5.19 0.0000 -33.9746938 34.1867840 0.2120902
-5.08 0.0000 -33.2903742 33.5023644 0.2119902
-4.97 0.0000 -32.6068971 32.8189683 0.2120712
-4.87 0.0000 -31.9226087 32.1346157 0.2120070
-4.76 0.0000 -31.2390654 31.4511131 0.2120477
-4.66 0.0000 -30.5548741 30.7668992 0.2120251
-4.55 0.0000 -29.8712107 30.0832349 0.2120242
-4.45 0.0000 -29.1871563 29.3991959 0.2120396
-4.34 0.0000 -28.5033491 28.7153542 0.2120051
-4.23 0.0000 -27.8194385 28.0314851 0.2120466
-4.13 0.0000 -27.1354975 27.3474905 0.2119930
-4.02 0.0000 -26.4517060 26.6637495 0.2120435
-3.92 0.0000 -25.7676696 25.9796580 0.2119884
-3.81 0.0000 -25.0839491 25.2959793 0.2120302
-3.70 0.0001 -24.3998729 24.6118620 0.2119890
-3.60 0.0001 -23.7161664 23.9281738 0.2120074
-3.49 0.0001 -23.0321090 23.2440984 0.2119894
-3.39 0.0001 -22.3483651 22.5603415 0.2119763
-3.28 0.0002 -21.6643734 21.8763554 0.2119820
-3.18 0.0003 -20.9805600 21.1924967 0.2119367
-3.07 0.0004 -20.2966616 20.5086170 0.2119554
-2.96 0.0006 -19.6127748 19.8246562 0.2118814
-2.86 0.0008 -18.9289760 19.1408672 0.2118912
-2.75 0.0011 -18.2450422 18.4568339 0.2117918
-2.65 0.0015 -17.5613331 17.7730946 0.2117615
-2.54 0.0022 -16.8774080 17.0890379 0.2116299
-2.43 0.0031 -16.1937835 16.4052951 0.2115116
-2.33 0.0044 -15.5099584 15.7212681 0.2113096
-2.22 0.0061 -14.8264478 15.0374725 0.2110247
-2.12 0.0086 -14.1428548 14.3535166 0.2106618
-2.01 0.0122 -13.4595580 13.6696374 0.2100795
-1.91 0.0177 -12.7764079 12.9857704 0.2093625
-1.80 0.0256 -12.0935917 12.3018041 0.2082124
-1.69 0.0367 -11.4113002 11.6180150 0.2067148
-1.59 0.0522 -10.7295642 10.9339866 0.2044224
-1.48 0.0747 -10.0489471 10.2502387 0.2012916
-1.38 0.1090 -9.3695018 9.5661953 0.1966936
-1.27 0.1607 -8.6922710 8.8824355 0.1901645
-1.16 0.2378 -8.0177700 8.1984346 0.1806646
-1.06 0.3494 -7.3478243 7.5146056 0.1667813
-0.95 0.5135 -6.6841109 6.8307032 0.1465923
-0.85 0.7609 -6.0299358 6.1467518 0.1168160
-0.74 1.1438 -5.3896627 5.4630048 0.0733421
-0.64 1.7158 -4.7703855 4.7788584 0.0084729
-0.53 2.5190 -4.1825476 4.0953942 -0.0871534
-0.42 3.6146 -3.6406398 3.4064845 -0.2341554
-0.32 4.9334 -3.1646479 2.7157122 -0.4489358
-0.21 6.1463 -2.7775849 2.0746683 -0.7029166
-0.11 6.9454 -2.5012855 1.5701063 -0.9311793
0.00 7.3290 -2.3498274 1.2768362 -1.0729911
0.11 7.3952 -2.3307188 1.2240738 -1.1066450
0.21 7.0674 -2.4446736 1.3900545 -1.0546191
0.32 6.2661 -2.6858979 1.7336794 -0.9522184
0.42 5.1384 -3.0399400 2.2092108 -0.8307292
0.53 3.9363 -3.4868702 2.7806308 -0.7062394
0.64 2.8415 -4.0052397 3.4255748 -0.5796649
0.74 1.9639 -4.5752603 4.1081334 -0.4671270
0.85 1.3379 -5.1813502 4.7952000 -0.3861502
0.95 0.9124 -5.8117716 5.4795348 -0.3322367
1.06 0.6236 -6.4591074 6.1634481 -0.2956593
1.16 0.4272 -7.1176600 6.8472732 -0.2703868
1.27 0.2915 -7.7842263 7.5312511 -0.2529752
1.38 0.1991 -8.4559662 8.2150636 -0.2409025
1.48 0.1368 -9.1314788 8.8990270 -0.2324518
1.59 0.0954 -9.8094253 9.5828765 -0.2265487
1.69 0.0672 -10.4891323 10.2667894 -0.2223429
1.80 0.0474 -11.1701136 10.9506987 -0.2194150
1.91 0.0332 -11.8518564 11.6345501 -0.2173063
2.01 0.0232 -12.5343622 12.3185170 -0.2158452
2.12 0.0163 -13.2170969 13.0023202 -0.2147767
2.22 0.0116 -13.9003508 13.6863210 -0.2140298
2.33 0.0084 -14.5835892 14.3701075 -0.2134816
2.43 0.0060 -15.2671997 15.0541056 -0.2130940
2.54 0.0043 -15.9507305 15.7379144 -0.2128161
2.65 0.0030 -16.6344861 16.4218722 -0.2126139
2.75 0.0021 -17.3182083 17.1057364 -0.2124719
2.86 0.0016 -18.0019916 17.7896282 -0.2123634
2.96 0.0011 -18.6858523 18.4735640 -0.2122882
3.07 0.0009 -19.3696149 19.1573848 -0.2122301
3.18 0.0006 -20.0535750 19.8413853 -0.2121897
3.28 0.0004 -20.7373125 20.5251541 -0.2121584
3.39 0.0003 -21.4213265 21.2091896 -0.2121369
3.49 0.0002 -22.1050618 21.8929446 -0.2121172
3.60 0.0002 -22.7890788 22.5769708 -0.2121080
3.70 0.0001 -23.4728502 23.2607590 -0.2120912
3.81 0.0001 -24.1568222 23.9447299 -0.2120923
3.92 0.0001 -24.8406670 24.6285927 -0.2120743
4.02 0.0001 -25.5245579 25.3124749 -0.2120830
4.13 0.0000 -26.2084982 25.9964347 -0.2120635
4.23 0.0000 -26.8922944 26.6802192 -0.2120751
4.34 0.0000 -27.5763285 27.3642700 -0.2120585
4.45 0.0000 -28.2600440 28.0479782 -0.2120658
4.55 0.0000 -28.9441432 28.7320839 -0.2120593
4.66 0.0000 -29.6278183 29.4157647 -0.2120536
4.76 0.0000 -30.3119315 30.0998660 -0.2120655
4.87 0.0000 -30.9956240 30.7835856 -0.2120384
4.97 0.0000 -31.6796891 31.4676137 -0.2120755
5.08 0.0000 -32.3634611 32.1514392 -0.2120219
5.19 0.0000 -33.0474197 32.8353331 -0.2120867
5.29 0.0000 -33.7313217 33.5193150 -0.2120068
5.40 0.0000 -34.4151344 34.2030389 -0.2120956
5.50 0.0000 -35.0991917 34.8871956 -0.2119961
5.61 0.0000 -35.7828493 35.5707502 -0.2120992
5.72 0.0000 -36.4670536 36.2550607 -0.2119929
5.82 0.0000 -37.1505819 36.9384867 -0.2120952
5.93 0.0000 -37.8348908 37.6228919 -0.2119989
6.03 0.0000 -38.4726950 38.2788347 -0.1938603
6.14 0.0000 -39.0055993 38.8598492 -0.1457501
6.24 0.0000 -39.4101015 39.3322221 -0.0778794
6.35 0.0000 -39.6661980 39.6662061 0.0000081

302
PW/examples/ESM_example/reference/H2O_bc1.out
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@ -1,5 +1,5 @@
Program PWSCF v.5.2.0 starts on 20Jul2015 at 23: 3:23
Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:32: 9
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,7 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -27,11 +28,12 @@
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1591 794 198 114643 40525 5074
Max 1594 797 199 114648 40530 5081
Sum 6369 3181 793 458581 162113 20303
Tot 3185 1591 397
@ -70,7 +72,7 @@
PseudoPot. # 1 for H read from file:
/Users/otani/espresso-5.2.0_20150714/pseudo/H.pbe-van_ak.UPF
/home/pietro/espresso-svn/pseudo/H.pbe-van_ak.UPF
MD5 check sum: 077eb6d537518a38cb46c6de387227b7
Pseudo is Ultrasoft, Zval = 1.0
Generated by new atomic code, or converted to UPF format
@ -79,7 +81,7 @@
Q(r) pseudized with 8 coefficients, rinner = 0.800
PseudoPot. # 2 for O read from file:
/Users/otani/espresso-5.2.0_20150714/pseudo/O.pbe-van_ak.UPF
/home/pietro/espresso-svn/pseudo/O.pbe-van_ak.UPF
MD5 check sum: 78c19812648e8988a0fe644b0f25305e
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
@ -106,7 +108,7 @@
2 H tau( 2) = ( 0.0431388 0.4310286 0.0430783 )
3 H tau( 3) = ( 0.0366354 0.5764064 0.0359492 )
number of k points= 1 gaussian smearing, width (Ry)= 0.0300
number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0300
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
@ -114,17 +116,9 @@
Smooth grid: 81057 G-vectors FFT dimensions: ( 64, 64, 80)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.24 Mb ( 10152, 8)
NL pseudopotentials 1.55 Mb ( 10152, 10)
Each V/rho on FFT grid 16.88 Mb ( 1105920)
Each G-vector array 1.75 Mb ( 229291)
G-vector shells 0.10 Mb ( 12605)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.48 Mb ( 10152, 32)
Each subspace H/S matrix 0.01 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 10, 8)
Arrays for rho mixing 135.00 Mb ( 1105920, 8)
Estimated max dynamical RAM per process > 45.72Mb
Estimated total allocated dynamical RAM > 182.89Mb
Initial potential from superposition of free atoms
Check: negative starting charge= -0.002904
@ -134,277 +128,283 @@
negative rho (up, down): 2.904E-03 0.000E+00
Starting wfc are 6 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 2.0 secs
total cpu time spent up to now is 1.9 secs
per-process dynamical memory: 44.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.0
ethr = 1.00E-02, avg # of iterations = 6.0
negative rho (up, down): 2.979E-03 0.000E+00
negative rho (up, down): 2.982E-03 0.000E+00
total cpu time spent up to now is 3.8 secs
total cpu time spent up to now is 2.7 secs
total energy = -34.39115244 Ry
Harris-Foulkes estimate = -34.57070198 Ry
estimated scf accuracy < 0.43816204 Ry
total energy = -34.39090110 Ry
Harris-Foulkes estimate = -34.57070629 Ry
estimated scf accuracy < 0.43874519 Ry
iteration # 2 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.48E-03, avg # of iterations = 2.0
negative rho (up, down): 4.827E-03 0.000E+00
negative rho (up, down): 4.791E-03 0.000E+00
total cpu time spent up to now is 5.4 secs
total cpu time spent up to now is 3.5 secs
total energy = -34.42141295 Ry
Harris-Foulkes estimate = -34.43838039 Ry
estimated scf accuracy < 0.05137577 Ry
total energy = -34.42174292 Ry
Harris-Foulkes estimate = -34.43846207 Ry
estimated scf accuracy < 0.05096644 Ry
iteration # 3 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.42E-04, avg # of iterations = 4.0
ethr = 6.37E-04, avg # of iterations = 5.0
negative rho (up, down): 7.940E-03 0.000E+00
negative rho (up, down): 7.977E-03 0.000E+00
total cpu time spent up to now is 7.2 secs
total cpu time spent up to now is 4.4 secs
total energy = -34.42916521 Ry
Harris-Foulkes estimate = -34.43402783 Ry
estimated scf accuracy < 0.01431778 Ry
total energy = -34.42435213 Ry
Harris-Foulkes estimate = -34.42912535 Ry
estimated scf accuracy < 0.01420422 Ry
iteration # 4 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.79E-04, avg # of iterations = 2.0
ethr = 1.78E-04, avg # of iterations = 2.0
negative rho (up, down): 1.123E-02 0.000E+00
negative rho (up, down): 1.120E-02 0.000E+00
total cpu time spent up to now is 8.9 secs
total cpu time spent up to now is 5.2 secs
total energy = -34.42915501 Ry
Harris-Foulkes estimate = -34.43267179 Ry
estimated scf accuracy < 0.00738623 Ry
total energy = -34.42432773 Ry
Harris-Foulkes estimate = -34.42768046 Ry
estimated scf accuracy < 0.00707037 Ry
iteration # 5 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.23E-05, avg # of iterations = 4.0
ethr = 8.84E-05, avg # of iterations = 4.0
negative rho (up, down): 9.677E-03 0.000E+00
negative rho (up, down): 9.661E-03 0.000E+00
total cpu time spent up to now is 10.6 secs
total cpu time spent up to now is 6.0 secs
total energy = -34.43056656 Ry
Harris-Foulkes estimate = -34.43058212 Ry
estimated scf accuracy < 0.00009995 Ry
total energy = -34.42567639 Ry
Harris-Foulkes estimate = -34.42568975 Ry
estimated scf accuracy < 0.00009759 Ry
iteration # 6 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.25E-06, avg # of iterations = 13.0
ethr = 1.22E-06, avg # of iterations = 13.0
negative rho (up, down): 9.026E-03 0.000E+00
negative rho (up, down): 8.994E-03 0.000E+00
total cpu time spent up to now is 12.5 secs
total cpu time spent up to now is 7.0 secs
total energy = -34.43059006 Ry
Harris-Foulkes estimate = -34.43059228 Ry
estimated scf accuracy < 0.00010847 Ry
total energy = -34.42569046 Ry
Harris-Foulkes estimate = -34.42569868 Ry
estimated scf accuracy < 0.00010308 Ry
iteration # 7 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.25E-06, avg # of iterations = 1.0
ethr = 1.22E-06, avg # of iterations = 1.0
negative rho (up, down): 8.846E-03 0.000E+00
negative rho (up, down): 8.721E-03 0.000E+00
total cpu time spent up to now is 14.1 secs
total cpu time spent up to now is 7.9 secs
total energy = -34.43055296 Ry
Harris-Foulkes estimate = -34.43059035 Ry
estimated scf accuracy < 0.00011091 Ry
total energy = -34.42562621 Ry
Harris-Foulkes estimate = -34.42569094 Ry
estimated scf accuracy < 0.00009263 Ry
iteration # 8 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.25E-06, avg # of iterations = 2.0
ethr = 1.16E-06, avg # of iterations = 3.0
negative rho (up, down): 8.806E-03 0.000E+00
negative rho (up, down): 8.705E-03 0.000E+00
total cpu time spent up to now is 15.8 secs
total cpu time spent up to now is 8.8 secs
total energy = -34.43057154 Ry
Harris-Foulkes estimate = -34.43056689 Ry
estimated scf accuracy < 0.00002907 Ry
total energy = -34.42566166 Ry
Harris-Foulkes estimate = -34.42572696 Ry
estimated scf accuracy < 0.00023422 Ry
iteration # 9 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.63E-07, avg # of iterations = 3.0
ethr = 1.16E-06, avg # of iterations = 2.0
negative rho (up, down): 8.786E-03 0.000E+00
negative rho (up, down): 8.745E-03 0.000E+00
total cpu time spent up to now is 17.4 secs
total cpu time spent up to now is 9.9 secs
total energy = -34.43060080 Ry
Harris-Foulkes estimate = -34.43060987 Ry
estimated scf accuracy < 0.00019832 Ry
total energy = -34.42566998 Ry
Harris-Foulkes estimate = -34.42567489 Ry
estimated scf accuracy < 0.00005232 Ry
iteration # 10 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.63E-07, avg # of iterations = 1.0
ethr = 6.54E-07, avg # of iterations = 1.0
negative rho (up, down): 8.797E-03 0.000E+00
negative rho (up, down): 8.803E-03 0.000E+00
total cpu time spent up to now is 19.0 secs
total cpu time spent up to now is 10.8 secs
total energy = -34.43055678 Ry
Harris-Foulkes estimate = -34.43060098 Ry
estimated scf accuracy < 0.00017263 Ry
total energy = -34.42566342 Ry
Harris-Foulkes estimate = -34.42567041 Ry
estimated scf accuracy < 0.00003769 Ry
iteration # 11 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.63E-07, avg # of iterations = 2.0
ethr = 4.71E-07, avg # of iterations = 1.0
negative rho (up, down): 8.839E-03 0.000E+00
negative rho (up, down): 8.851E-03 0.000E+00
total cpu time spent up to now is 20.7 secs
total cpu time spent up to now is 11.8 secs
total energy = -34.43056197 Ry
Harris-Foulkes estimate = -34.43056555 Ry
estimated scf accuracy < 0.00004063 Ry
total energy = -34.42566376 Ry
Harris-Foulkes estimate = -34.42566488 Ry
estimated scf accuracy < 0.00001457 Ry
iteration # 12 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.63E-07, avg # of iterations = 1.0
ethr = 1.82E-07, avg # of iterations = 1.0
negative rho (up, down): 8.876E-03 0.000E+00
negative rho (up, down): 8.889E-03 0.000E+00
total cpu time spent up to now is 22.3 secs
total cpu time spent up to now is 12.6 secs
total energy = -34.43055723 Ry
Harris-Foulkes estimate = -34.43056224 Ry
estimated scf accuracy < 0.00003004 Ry
total energy = -34.42566378 Ry
Harris-Foulkes estimate = -34.42566390 Ry
estimated scf accuracy < 0.00001076 Ry
iteration # 13 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.63E-07, avg # of iterations = 1.0
ethr = 1.35E-07, avg # of iterations = 1.0
negative rho (up, down): 8.914E-03 0.000E+00
negative rho (up, down): 8.921E-03 0.000E+00
total cpu time spent up to now is 23.9 secs
total cpu time spent up to now is 13.6 secs
total energy = -34.43055042 Ry
Harris-Foulkes estimate = -34.43055811 Ry
estimated scf accuracy < 0.00001252 Ry
total energy = -34.42566143 Ry
Harris-Foulkes estimate = -34.42566382 Ry
estimated scf accuracy < 0.00000988 Ry
iteration # 14 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.57E-07, avg # of iterations = 3.0
ethr = 1.23E-07, avg # of iterations = 1.0
negative rho (up, down): 8.945E-03 0.000E+00
negative rho (up, down): 8.931E-03 0.000E+00
total cpu time spent up to now is 25.6 secs
total cpu time spent up to now is 14.8 secs
total energy = -34.43056271 Ry
Harris-Foulkes estimate = -34.43055697 Ry
estimated scf accuracy < 0.00000824 Ry
total energy = -34.42566176 Ry
Harris-Foulkes estimate = -34.42566215 Ry
estimated scf accuracy < 0.00000359 Ry
iteration # 15 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-07, avg # of iterations = 2.0
ethr = 4.49E-08, avg # of iterations = 2.0
negative rho (up, down): 8.950E-03 0.000E+00
negative rho (up, down): 8.944E-03 0.000E+00
total cpu time spent up to now is 27.2 secs
total cpu time spent up to now is 15.7 secs
total energy = -34.43054901 Ry
Harris-Foulkes estimate = -34.43056468 Ry
estimated scf accuracy < 0.00003640 Ry
total energy = -34.42566242 Ry
Harris-Foulkes estimate = -34.42566311 Ry
estimated scf accuracy < 0.00000239 Ry
iteration # 16 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-07, avg # of iterations = 3.0
ethr = 2.99E-08, avg # of iterations = 1.0
negative rho (up, down): 8.991E-03 0.000E+00
negative rho (up, down): 8.990E-03 0.000E+00
total cpu time spent up to now is 28.7 secs
total cpu time spent up to now is 16.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10152 PWs) bands (ev):
-25.3096 -13.0905 -9.2763 -7.2397 -1.1873 -0.1530 0.2667 0.3680
-25.3091 -13.0903 -9.2755 -7.2389 -1.1881 -0.1532 0.2664 0.3675
the Fermi energy is -3.9364 ev
the Fermi energy is -6.8630 ev
! total energy = -34.43055541 Ry
Harris-Foulkes estimate = -34.43055541 Ry
estimated scf accuracy < 0.00000003 Ry
! total energy = -34.42566212 Ry
Harris-Foulkes estimate = -34.42566257 Ry
estimated scf accuracy < 0.00000066 Ry
The total energy is the sum of the following terms:
one-electron contribution = -57.39889299 Ry
hartree contribution = 30.11447045 Ry
xc contribution = -8.40308654 Ry
one-electron contribution = -57.39546986 Ry
hartree contribution = 30.11030840 Ry
xc contribution = -8.40234730 Ry
ewald contribution = 1.25695368 Ry
smearing contrib. (-TS) = -0.00000000 Ry
smearing contrib. (-TS) = 0.00489296 Ry
convergence has been achieved in 16 iterations
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 2 force = -0.00197272 -0.00031906 -0.00080713
atom 2 type 1 force = 0.00096894 -0.00035102 0.00038875
atom 3 type 1 force = 0.00100378 0.00067007 0.00040285
atom 1 type 2 force = -0.00185922 -0.00031146 -0.00053426
atom 2 type 1 force = 0.00092020 -0.00048081 0.00050246
atom 3 type 1 force = 0.00093902 0.00079228 0.00051135
Total force = 0.001272 Total SCF correction = 0.000019
Total force = 0.001331 Total SCF correction = 0.000180
SCF correction compared to forces is large: reduce conv_thr to get better values
Writing output data file H2O_bc1.save
init_run : 1.82s CPU 2.00s WALL ( 1 calls)
electrons : 24.32s CPU 26.86s WALL ( 1 calls)
forces : 0.77s CPU 0.87s WALL ( 1 calls)
init_run : 1.74s CPU 1.81s WALL ( 1 calls)
electrons : 12.53s CPU 15.12s WALL ( 1 calls)
forces : 0.82s CPU 0.98s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.05s CPU 0.06s WALL ( 1 calls)
potinit : 0.99s CPU 1.07s WALL ( 1 calls)
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.82s CPU 0.85s WALL ( 1 calls)
Called by electrons:
c_bands : 2.46s CPU 2.61s WALL ( 16 calls)
sum_band : 5.87s CPU 5.79s WALL ( 16 calls)
v_of_rho : 11.73s CPU 12.86s WALL ( 17 calls)
newd : 2.37s CPU 3.28s WALL ( 17 calls)
mix_rho : 1.57s CPU 1.94s WALL ( 16 calls)
c_bands : 0.96s CPU 1.16s WALL ( 16 calls)
sum_band : 2.89s CPU 3.34s WALL ( 16 calls)
v_of_rho : 6.46s CPU 7.78s WALL ( 17 calls)
newd : 1.34s CPU 1.61s WALL ( 17 calls)
mix_rho : 0.73s CPU 0.87s WALL ( 16 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.12s WALL ( 33 calls)
regterg : 2.40s CPU 2.49s WALL ( 16 calls)
init_us_2 : 0.03s CPU 0.03s WALL ( 33 calls)
regterg : 0.94s CPU 1.13s WALL ( 16 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 16 calls)
addusdens : 3.23s CPU 2.95s WALL ( 16 calls)
addusdens : 1.72s CPU 1.97s WALL ( 16 calls)
Called by *egterg:
h_psi : 2.17s CPU 2.25s WALL ( 68 calls)
s_psi : 0.03s CPU 0.01s WALL ( 68 calls)
g_psi : 0.02s CPU 0.02s WALL ( 51 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 67 calls)
h_psi : 0.76s CPU 0.90s WALL ( 63 calls)
s_psi : 0.03s CPU 0.02s WALL ( 63 calls)
g_psi : 0.00s CPU 0.00s WALL ( 46 calls)
rdiaghg : 0.00s CPU 0.01s WALL ( 62 calls)
Called by h_psi:
add_vuspsi : 0.04s CPU 0.02s WALL ( 68 calls)
h_psi:pot : 0.76s CPU 0.90s WALL ( 63 calls)
h_psi:calbec : 0.04s CPU 0.04s WALL ( 63 calls)
vloc_psi : 0.70s CPU 0.83s WALL ( 63 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 63 calls)
General routines
calbec : 0.03s CPU 0.03s WALL ( 88 calls)
fft : 10.18s CPU 10.95s WALL ( 272 calls)
ffts : 0.33s CPU 0.37s WALL ( 33 calls)
fftw : 2.14s CPU 2.24s WALL ( 452 calls)
interpolate : 1.74s CPU 1.98s WALL ( 33 calls)
calbec : 0.05s CPU 0.06s WALL ( 83 calls)
fft : 4.32s CPU 5.60s WALL ( 272 calls)
ffts : 0.10s CPU 0.17s WALL ( 33 calls)
fftw : 0.56s CPU 0.73s WALL ( 432 calls)
interpolate : 0.76s CPU 0.89s WALL ( 33 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 1.74s CPU 1.75s WALL ( 757 calls)
fft_scatter : 2.52s CPU 3.72s WALL ( 737 calls)
PWSCF : 27.00s CPU 29.88s WALL
PWSCF : 15.22s CPU 18.09s WALL
This run was terminated on: 23: 3:53 20Jul2015
This run was terminated on: 10:32:27 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

240
PW/examples/ESM_example/reference/H2O_pbc.esm1
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@ -1,121 +1,121 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-6.24 0.0000 -6.7258245 6.8220929 0.0962684
-6.14 0.0000 -6.7164019 6.8162695 0.0998676
-6.03 0.0000 -6.6955812 6.7990218 0.1034406
-5.93 0.0000 -6.6633623 6.7703957 0.1070333
-5.82 0.0000 -6.6197453 6.7303593 0.1106141
-5.72 0.0000 -6.5647300 6.6789277 0.1141976
-5.61 0.0000 -6.4983166 6.6161040 0.1177874
-5.50 0.0000 -6.4205051 6.5418670 0.1213619
-5.40 0.0000 -6.3312953 6.4562545 0.1249591
-5.29 0.0000 -6.2306874 6.3592150 0.1285276
-5.19 0.0000 -6.1186814 6.2508095 0.1321282
-5.08 0.0000 -5.9952772 6.1309729 0.1356957
-4.97 0.0000 -5.8604748 5.9997691 0.1392943
-4.87 0.0000 -5.7142743 5.8571404 0.1428661
-4.76 0.0000 -5.5566757 5.7031333 0.1464576
-4.66 0.0000 -5.3876790 5.5377167 0.1500378
-4.55 0.0000 -5.2072841 5.3609033 0.1536192
-4.45 0.0000 -5.0154912 5.1727004 0.1572092
-4.34 0.0000 -4.8123002 4.9730807 0.1607805
-4.23 0.0000 -4.5977113 4.7620898 0.1643786
-4.13 0.0000 -4.3717244 4.5396673 0.1679429
-4.02 0.0000 -4.1343396 4.3058836 0.1715440
-3.92 0.0000 -3.8855571 4.0606638 0.1751067
-3.81 0.0001 -3.6253769 3.8040813 0.1787044
-3.70 0.0001 -3.3537994 3.5360706 0.1822712
-3.60 0.0001 -3.0708248 3.2566833 0.1858585
-3.49 0.0001 -2.7764534 2.9658867 0.1894332
-3.39 0.0001 -2.4706859 2.6636908 0.1930049
-3.28 0.0002 -2.1535228 2.3501104 0.1965876
-3.18 0.0003 -1.8249653 2.0251060 0.2001407
-3.07 0.0004 -1.4850149 1.6887397 0.2037248
-2.96 0.0006 -1.1336740 1.3409308 0.2072568
-2.86 0.0008 -0.7709455 0.9817728 0.2108273
-2.75 0.0011 -0.3968332 0.6111667 0.2143335
-2.65 0.0015 -0.0113423 0.2292087 0.2178664
-2.54 0.0022 0.3855188 -0.1641860 0.2213328
-2.43 0.0032 0.7937377 -0.5689524 0.2247853
-2.33 0.0045 1.2132969 -0.9851284 0.2281685
-2.22 0.0062 1.6441727 -1.4127090 0.2314636
-2.12 0.0087 2.0863336 -1.8516625 0.2346711
-2.01 0.0123 2.5397341 -2.3020588 0.2376753
-1.91 0.0179 3.0043065 -2.7637917 0.2405148
-1.80 0.0259 3.4799493 -3.2369985 0.2429508
-1.69 0.0370 3.9665171 -3.7215190 0.2449982
-1.59 0.0526 4.4638066 -4.2175248 0.2462818
-1.48 0.0752 4.9715322 -4.7248465 0.2466857
-1.38 0.1096 5.4892772 -5.2436349 0.2456423
-1.27 0.1615 6.0164118 -5.7737754 0.2426363
-1.16 0.2387 6.5519846 -6.3153266 0.2366580
-1.06 0.3504 7.0945854 -6.8683062 0.2262791
-0.95 0.5146 7.6421653 -7.4325976 0.2095677
-0.85 0.7621 8.1917078 -8.0084422 0.1832657
-0.74 1.1452 8.7386534 -8.5954361 0.1432173
-0.64 1.7172 9.2759872 -9.1942082 0.0817790
-0.53 2.5204 9.7933011 -9.8037775 -0.0104764
-0.42 3.6158 10.2759561 -10.4300552 -0.1540991
-0.32 4.9344 10.7042189 -11.0697720 -0.3655530
-0.21 6.1470 11.0547528 -11.6709521 -0.6161993
-0.11 6.9462 11.3061067 -12.1472667 -0.8411600
0.00 7.3300 11.4438016 -12.4234757 -0.9796741
0.11 7.3963 11.4607173 -12.4707642 -1.0100469
0.21 7.0684 11.3557879 -12.3105570 -0.9547691
0.32 6.2665 11.1350897 -11.9842047 -0.8491149
0.42 5.1379 10.8128977 -11.5373014 -0.7244037
0.53 3.9350 10.4092373 -11.0058892 -0.5966519
0.64 2.8398 9.9456030 -10.4124298 -0.4668268
0.74 1.9619 9.4416476 -9.7926217 -0.3509741
0.85 1.3359 8.9132012 -9.1798796 -0.2666785
0.95 0.9105 8.3716770 -8.5810624 -0.2093854
1.06 0.6219 7.8248712 -7.9942833 -0.1694121
1.16 0.4257 7.2780722 -7.4187768 -0.1407045
1.27 0.2902 6.7348789 -6.8547080 -0.1198291
1.38 0.1980 6.1977671 -6.3020480 -0.1042809
1.48 0.1359 5.6684256 -5.7607398 -0.0923142
1.59 0.0947 5.1479914 -5.2308989 -0.0829075
1.69 0.0666 4.6372230 -4.7123738 -0.0751508
1.80 0.0469 4.1366354 -4.2053333 -0.0686979
1.91 0.0329 3.6465891 -3.7096081 -0.0630190
2.01 0.0229 3.1673406 -3.2253544 -0.0580138
2.12 0.0161 2.6990717 -2.7524403 -0.0533687
2.22 0.0114 2.2419066 -2.2909657 -0.0490591
2.33 0.0083 1.7959303 -1.8408673 -0.0449370
2.43 0.0059 1.3612012 -1.4021702 -0.0409691
2.54 0.0042 0.9377619 -0.9748859 -0.0371240
2.65 0.0029 0.5256439 -0.5589706 -0.0333267
2.75 0.0021 0.1248702 -0.1544940 -0.0296238
2.86 0.0015 -0.2645434 0.2386319 -0.0259115
2.96 0.0011 -0.6425863 0.6203094 -0.0222769
3.07 0.0008 -1.0092511 0.9906373 -0.0186138
3.18 0.0006 -1.3645326 1.3495238 -0.0150088
3.28 0.0004 -1.7084263 1.6970465 -0.0113797
3.39 0.0003 -2.0409292 2.0331476 -0.0077817
3.49 0.0002 -2.3620392 2.3578616 -0.0041775
3.60 0.0002 -2.6717548 2.6711788 -0.0005760
3.70 0.0001 -2.9700750 2.9730845 0.0030096
3.81 0.0001 -3.2569992 3.2636155 0.0066163
3.92 0.0001 -3.5325268 3.5427169 0.0101901
4.02 0.0001 -3.7966573 3.8104564 0.0137991
4.13 0.0000 -4.0493903 4.0667595 0.0173691
4.23 0.0000 -4.2907258 4.3117011 0.0209753
4.34 0.0000 -4.5206635 4.5452121 0.0245485
4.45 0.0000 -4.7392034 4.7673504 0.0281469
4.55 0.0000 -4.9463454 4.9780736 0.0317281
4.66 0.0000 -5.1420894 5.1774055 0.0353161
4.76 0.0000 -5.3264354 5.3653424 0.0389070
4.87 0.0000 -5.4993832 5.5418681 0.0424849
4.97 0.0000 -5.6609330 5.7070169 0.0460838
5.08 0.0000 -5.8110847 5.8607396 0.0496549
5.19 0.0000 -5.9498382 6.0030959 0.0532577
5.29 0.0000 -6.0771937 6.1340209 0.0568272
5.40 0.0000 -6.1931509 6.2535794 0.0604285
5.50 0.0000 -6.2977100 6.3617119 0.0640019
5.61 0.0000 -6.3908709 6.4584677 0.0675967
5.72 0.0000 -6.4726337 6.5438116 0.0711778
5.82 0.0000 -6.5429983 6.6177618 0.0747634
5.93 0.0000 -6.6019648 6.6803184 0.0783536
6.03 0.0000 -6.6495331 6.7314632 0.0819301
6.14 0.0000 -6.6857032 6.7712309 0.0855278
6.24 0.0000 -6.7104751 6.7995733 0.0890982
6.35 0.0000 -6.7238489 6.8165481 0.0926992
-6.24 0.0000 -6.7258307 6.8220929 0.0962622
-6.14 0.0000 -6.7164071 6.8162695 0.0998624
-6.03 0.0000 -6.6955854 6.7990218 0.1034364
-5.93 0.0000 -6.6633654 6.7703957 0.1070302
-5.82 0.0000 -6.6197474 6.7303593 0.1106120
-5.72 0.0000 -6.5647311 6.6789277 0.1141966
-5.61 0.0000 -6.4983167 6.6161040 0.1177874
-5.50 0.0000 -6.4205041 6.5418670 0.1213629
-5.40 0.0000 -6.3312933 6.4562545 0.1249612
-5.29 0.0000 -6.2306844 6.3592150 0.1285306
-5.19 0.0000 -6.1186773 6.2508095 0.1321323
-5.08 0.0000 -5.9952721 6.1309729 0.1357008
-4.97 0.0000 -5.8604687 5.9997691 0.1393004
-4.87 0.0000 -5.7142672 5.8571404 0.1428732
-4.76 0.0000 -5.5566675 5.7031333 0.1464658
-4.66 0.0000 -5.3876697 5.5377167 0.1500470
-4.55 0.0000 -5.2072739 5.3609033 0.1536294
-4.45 0.0000 -5.0154799 5.1727004 0.1572205
-4.34 0.0000 -4.8122879 4.9730807 0.1607928
-4.23 0.0000 -4.5976979 4.7620898 0.1643919
-4.13 0.0000 -4.3717100 4.5396673 0.1679572
-4.02 0.0000 -4.1343242 4.3058836 0.1715594
-3.92 0.0000 -3.8855407 4.0606638 0.1751231
-3.81 0.0001 -3.6253595 3.8040813 0.1787218
-3.70 0.0001 -3.3537809 3.5360706 0.1822897
-3.60 0.0001 -3.0708052 3.2566833 0.1858780
-3.49 0.0001 -2.7764329 2.9658867 0.1894538
-3.39 0.0001 -2.4706644 2.6636908 0.1930265
-3.28 0.0002 -2.1535002 2.3501104 0.1966102
-3.18 0.0003 -1.8249416 2.0251060 0.2001644
-3.07 0.0004 -1.4849902 1.6887397 0.2037495
-2.96 0.0006 -1.1336483 1.3409308 0.2072825
-2.86 0.0008 -0.7709187 0.9817728 0.2108541
-2.75 0.0011 -0.3968054 0.6111667 0.2143613
-2.65 0.0015 -0.0113135 0.2292087 0.2178953
-2.54 0.0022 0.3855487 -0.1641860 0.2213627
-2.43 0.0032 0.7937687 -0.5689524 0.2248163
-2.33 0.0045 1.2133289 -0.9851284 0.2282006
-2.22 0.0062 1.6442059 -1.4127090 0.2314968
-2.12 0.0087 2.0863680 -1.8516625 0.2347054
-2.01 0.0123 2.5397696 -2.3020588 0.2377108
-1.91 0.0179 3.0043432 -2.7637917 0.2405515
-1.80 0.0259 3.4799873 -3.2369985 0.2429888
-1.69 0.0370 3.9665565 -3.7215190 0.2450375
-1.59 0.0526 4.4638474 -4.2175248 0.2463225
-1.48 0.0752 4.9715745 -4.7248465 0.2467280
-1.38 0.1096 5.4893212 -5.2436349 0.2456863
-1.27 0.1614 6.0164575 -5.7737754 0.2426821
-1.16 0.2387 6.5520324 -6.3153266 0.2367058
-1.06 0.3504 7.0946354 -6.8683062 0.2263292
-0.95 0.5146 7.6422179 -7.4325976 0.2096204
-0.85 0.7621 8.1917634 -8.0084422 0.1833212
-0.74 1.1452 8.7387122 -8.5954361 0.1432760
-0.64 1.7172 9.2760494 -9.1942082 0.0818412
-0.53 2.5204 9.7933669 -9.8037775 -0.0104106
-0.42 3.6159 10.2760252 -10.4300552 -0.1540300
-0.32 4.9345 10.7042904 -11.0697720 -0.3654816
-0.21 6.1472 11.0548246 -11.6709521 -0.6161275
-0.11 6.9464 11.3061759 -12.1472667 -0.8410909
0.00 7.3302 11.4438641 -12.4234757 -0.9796115
0.11 7.3965 11.4607693 -12.4707642 -1.0099949
0.21 7.0685 11.3558261 -12.3105570 -0.9547309
0.32 6.2665 11.1351127 -11.9842047 -0.8490920
0.42 5.1378 10.8129055 -11.5373014 -0.7243960
0.53 3.9349 10.4092314 -11.0058892 -0.5966578
0.64 2.8396 9.9455857 -10.4124298 -0.4668441
0.74 1.9618 9.4416213 -9.7926217 -0.3510004
0.85 1.3358 8.9131679 -9.1798796 -0.2667118
0.95 0.9104 8.3716384 -8.5810624 -0.2094240
1.06 0.6218 7.8248287 -7.9942833 -0.1694546
1.16 0.4256 7.2780270 -7.4187768 -0.1407498
1.27 0.2902 6.7348317 -6.8547080 -0.1198763
1.38 0.1980 6.1977187 -6.3020480 -0.1043293
1.48 0.1359 5.6683765 -5.7607398 -0.0923633
1.59 0.0946 5.1479420 -5.2308989 -0.0829570
1.69 0.0666 4.6371736 -4.7123738 -0.0752002
1.80 0.0469 4.1365863 -4.2053333 -0.0687471
1.91 0.0328 3.6465404 -3.7096081 -0.0630677
2.01 0.0229 3.1672925 -3.2253544 -0.0580620
2.12 0.0161 2.6990242 -2.7524403 -0.0534161
2.22 0.0114 2.2418599 -2.2909657 -0.0491058
2.33 0.0083 1.7958845 -1.8408673 -0.0449828
2.43 0.0059 1.3611563 -1.4021702 -0.0410140
2.54 0.0042 0.9377179 -0.9748859 -0.0371680
2.65 0.0029 0.5256008 -0.5589706 -0.0333698
2.75 0.0021 0.1248281 -0.1544940 -0.0296659
2.86 0.0015 -0.2645845 0.2386319 -0.0259526
2.96 0.0011 -0.6426264 0.6203094 -0.0223170
3.07 0.0008 -1.0092902 0.9906373 -0.0186529
3.18 0.0006 -1.3645706 1.3495238 -0.0150469
3.28 0.0004 -1.7084633 1.6970465 -0.0114168
3.39 0.0003 -2.0409653 2.0331476 -0.0078177
3.49 0.0002 -2.3620742 2.3578616 -0.0042125
3.60 0.0002 -2.6717887 2.6711788 -0.0006099
3.70 0.0001 -2.9701079 2.9730845 0.0029766
3.81 0.0001 -3.2570311 3.2636155 0.0065844
3.92 0.0001 -3.5325577 3.5427169 0.0101592
4.02 0.0001 -3.7966871 3.8104564 0.0137692
4.13 0.0000 -4.0494192 4.0667595 0.0173403
4.23 0.0000 -4.2907536 4.3117011 0.0209475
4.34 0.0000 -4.5206903 4.5452121 0.0245217
4.45 0.0000 -4.7392292 4.7673504 0.0281212
4.55 0.0000 -4.9463702 4.9780736 0.0317034
4.66 0.0000 -5.1421131 5.1774055 0.0352923
4.76 0.0000 -5.3264581 5.3653424 0.0388843
4.87 0.0000 -5.4994049 5.5418681 0.0424632
4.97 0.0000 -5.6609537 5.7070169 0.0460632
5.08 0.0000 -5.8111043 5.8607396 0.0496353
5.19 0.0000 -5.9498568 6.0030959 0.0532391
5.29 0.0000 -6.0772112 6.1340209 0.0568097
5.40 0.0000 -6.1931674 6.2535794 0.0604120
5.50 0.0000 -6.2977255 6.3617119 0.0639864
5.61 0.0000 -6.3908854 6.4584677 0.0675823
5.72 0.0000 -6.4726472 6.5438116 0.0711644
5.82 0.0000 -6.5430107 6.6177618 0.0747510
5.93 0.0000 -6.6019762 6.6803184 0.0783422
6.03 0.0000 -6.6495434 6.7314632 0.0819198
6.14 0.0000 -6.6857125 6.7712309 0.0855185
6.24 0.0000 -6.7104834 6.7995733 0.0890900
6.35 0.0000 -6.7238561 6.8165481 0.0926920

205
PW/examples/ESM_example/reference/H2O_pbc.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.2.0 starts on 20Jul2015 at 23: 3: 7
Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:32: 1
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,7 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -27,11 +28,12 @@
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1591 794 198 114643 40525 5074
Max 1594 797 199 114648 40530 5081
Sum 6369 3181 793 458581 162113 20303
Tot 3185 1591 397
@ -70,7 +72,7 @@
PseudoPot. # 1 for H read from file:
/Users/otani/espresso-5.2.0_20150714/pseudo/H.pbe-van_ak.UPF
/home/pietro/espresso-svn/pseudo/H.pbe-van_ak.UPF
MD5 check sum: 077eb6d537518a38cb46c6de387227b7
Pseudo is Ultrasoft, Zval = 1.0
Generated by new atomic code, or converted to UPF format
@ -79,7 +81,7 @@
Q(r) pseudized with 8 coefficients, rinner = 0.800
PseudoPot. # 2 for O read from file:
/Users/otani/espresso-5.2.0_20150714/pseudo/O.pbe-van_ak.UPF
/home/pietro/espresso-svn/pseudo/O.pbe-van_ak.UPF
MD5 check sum: 78c19812648e8988a0fe644b0f25305e
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
@ -106,7 +108,7 @@
2 H tau( 2) = ( 0.0431388 0.4310286 0.0430783 )
3 H tau( 3) = ( 0.0366354 0.5764064 0.0359492 )
number of k points= 1 gaussian smearing, width (Ry)= 0.0300
number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0300
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
@ -114,17 +116,9 @@
Smooth grid: 81057 G-vectors FFT dimensions: ( 64, 64, 80)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.24 Mb ( 10152, 8)
NL pseudopotentials 1.55 Mb ( 10152, 10)
Each V/rho on FFT grid 16.88 Mb ( 1105920)
Each G-vector array 1.75 Mb ( 229291)
G-vector shells 0.10 Mb ( 12605)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.48 Mb ( 10152, 32)
Each subspace H/S matrix 0.01 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 10, 8)
Arrays for rho mixing 135.00 Mb ( 1105920, 8)
Estimated max dynamical RAM per process > 45.72Mb
Estimated total allocated dynamical RAM > 182.89Mb
Initial potential from superposition of free atoms
Check: negative starting charge= -0.002904
@ -134,181 +128,186 @@
negative rho (up, down): 2.904E-03 0.000E+00
Starting wfc are 6 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 1.9 secs
total cpu time spent up to now is 1.7 secs
per-process dynamical memory: 44.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
ethr = 1.00E-02, avg # of iterations = 7.0
negative rho (up, down): 2.996E-03 0.000E+00
negative rho (up, down): 2.997E-03 0.000E+00
total cpu time spent up to now is 3.6 secs
total cpu time spent up to now is 2.5 secs
total energy = -34.38966993 Ry
Harris-Foulkes estimate = -34.57127162 Ry
estimated scf accuracy < 0.44350780 Ry
total energy = -34.38954823 Ry
Harris-Foulkes estimate = -34.57127174 Ry
estimated scf accuracy < 0.44378665 Ry
iteration # 2 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.54E-03, avg # of iterations = 2.0
ethr = 5.55E-03, avg # of iterations = 2.0
negative rho (up, down): 4.716E-03 0.000E+00
negative rho (up, down): 4.701E-03 0.000E+00
total cpu time spent up to now is 5.2 secs
total cpu time spent up to now is 3.2 secs
total energy = -34.42644156 Ry
Harris-Foulkes estimate = -34.44032332 Ry
estimated scf accuracy < 0.04598127 Ry
total energy = -34.42662386 Ry
Harris-Foulkes estimate = -34.44037525 Ry
estimated scf accuracy < 0.04574423 Ry
iteration # 3 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.75E-04, avg # of iterations = 3.0
ethr = 5.72E-04, avg # of iterations = 3.0
negative rho (up, down): 9.167E-03 0.000E+00
negative rho (up, down): 9.317E-03 0.000E+00
total cpu time spent up to now is 6.9 secs
total cpu time spent up to now is 4.0 secs
total energy = -34.43023651 Ry
Harris-Foulkes estimate = -34.43418822 Ry
estimated scf accuracy < 0.01319291 Ry
total energy = -34.42521480 Ry
Harris-Foulkes estimate = -34.42923193 Ry
estimated scf accuracy < 0.01327854 Ry
iteration # 4 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.65E-04, avg # of iterations = 2.0
ethr = 1.66E-04, avg # of iterations = 2.0
negative rho (up, down): 1.087E-02 0.000E+00
negative rho (up, down): 1.083E-02 0.000E+00
total cpu time spent up to now is 8.5 secs
total cpu time spent up to now is 4.7 secs
total energy = -34.43049463 Ry
Harris-Foulkes estimate = -34.43171872 Ry
estimated scf accuracy < 0.00294690 Ry
total energy = -34.42550204 Ry
Harris-Foulkes estimate = -34.42677042 Ry
estimated scf accuracy < 0.00292844 Ry
iteration # 5 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.68E-05, avg # of iterations = 5.0
ethr = 3.66E-05, avg # of iterations = 4.0
negative rho (up, down): 9.298E-03 0.000E+00
negative rho (up, down): 9.200E-03 0.000E+00
total cpu time spent up to now is 10.3 secs
total cpu time spent up to now is 5.4 secs
total energy = -34.43087858 Ry
Harris-Foulkes estimate = -34.43089757 Ry
estimated scf accuracy < 0.00003341 Ry
total energy = -34.42598328 Ry
Harris-Foulkes estimate = -34.42600323 Ry
estimated scf accuracy < 0.00003482 Ry
iteration # 6 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.18E-07, avg # of iterations = 5.0
ethr = 4.35E-07, avg # of iterations = 8.0
negative rho (up, down): 8.944E-03 0.000E+00
negative rho (up, down): 8.950E-03 0.000E+00
total cpu time spent up to now is 12.0 secs
total cpu time spent up to now is 6.2 secs
total energy = -34.43088401 Ry
Harris-Foulkes estimate = -34.43088400 Ry
estimated scf accuracy < 0.00000711 Ry
total energy = -34.42599023 Ry
Harris-Foulkes estimate = -34.42599090 Ry
estimated scf accuracy < 0.00001397 Ry
iteration # 7 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.89E-08, avg # of iterations = 2.0
ethr = 1.75E-07, avg # of iterations = 2.0
negative rho (up, down): 8.730E-03 0.000E+00
negative rho (up, down): 8.735E-03 0.000E+00
total cpu time spent up to now is 13.6 secs
total cpu time spent up to now is 7.0 secs
total energy = -34.43088422 Ry
Harris-Foulkes estimate = -34.43088501 Ry
estimated scf accuracy < 0.00000134 Ry
total energy = -34.42599125 Ry
Harris-Foulkes estimate = -34.42599195 Ry
estimated scf accuracy < 0.00000102 Ry
iteration # 8 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.67E-08, avg # of iterations = 2.0
ethr = 1.27E-08, avg # of iterations = 2.0
negative rho (up, down): 8.989E-03 0.000E+00
total cpu time spent up to now is 15.1 secs
total cpu time spent up to now is 7.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10152 PWs) bands (ev):
-25.2119 -12.9933 -9.1805 -7.1430 -1.0676 -0.0517 0.3745 0.4919
-25.2127 -12.9940 -9.1815 -7.1440 -1.0677 -0.0518 0.3743 0.4918
the Fermi energy is -3.8173 ev
the Fermi energy is -6.7681 ev
! total energy = -34.43088369 Ry
Harris-Foulkes estimate = -34.43088436 Ry
estimated scf accuracy < 0.00000027 Ry
! total energy = -34.42599076 Ry
Harris-Foulkes estimate = -34.42599140 Ry
estimated scf accuracy < 0.00000018 Ry
The total energy is the sum of the following terms:
one-electron contribution = -65.54642861 Ry
hartree contribution = 34.21685771 Ry
xc contribution = -8.40316940 Ry
one-electron contribution = -65.54740069 Ry
hartree contribution = 34.21803352 Ry
xc contribution = -8.40337317 Ry
ewald contribution = 5.30185662 Ry
smearing contrib. (-TS) = -0.00000000 Ry
smearing contrib. (-TS) = 0.00489296 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 2 force = -0.00183649 -0.00032007 -0.00153277
atom 2 type 1 force = 0.00089068 -0.00028832 0.00074851
atom 3 type 1 force = 0.00094580 0.00060839 0.00078426
atom 1 type 2 force = -0.00183937 -0.00032390 -0.00154663
atom 2 type 1 force = 0.00089095 -0.00025885 0.00075437
atom 3 type 1 force = 0.00094842 0.00058274 0.00079226
Total force = 0.001371 Total SCF correction = 0.000069
Total force = 0.001366 Total SCF correction = 0.000074
Writing output data file H2O_pbc.save
init_run : 1.66s CPU 1.84s WALL ( 1 calls)
electrons : 12.04s CPU 13.33s WALL ( 1 calls)
forces : 0.54s CPU 0.63s WALL ( 1 calls)
init_run : 1.59s CPU 1.69s WALL ( 1 calls)
electrons : 5.59s CPU 5.97s WALL ( 1 calls)
forces : 0.67s CPU 0.70s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.05s CPU 0.05s WALL ( 1 calls)
potinit : 0.93s CPU 1.02s WALL ( 1 calls)
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.74s CPU 0.78s WALL ( 1 calls)
Called by electrons:
c_bands : 1.32s CPU 1.39s WALL ( 8 calls)
sum_band : 3.02s CPU 2.98s WALL ( 8 calls)
v_of_rho : 5.85s CPU 6.44s WALL ( 9 calls)
newd : 1.28s CPU 1.78s WALL ( 9 calls)
mix_rho : 0.70s CPU 0.88s WALL ( 8 calls)
c_bands : 0.58s CPU 0.61s WALL ( 8 calls)
sum_band : 1.39s CPU 1.49s WALL ( 8 calls)
v_of_rho : 2.71s CPU 2.85s WALL ( 9 calls)
newd : 0.71s CPU 0.76s WALL ( 9 calls)
mix_rho : 0.31s CPU 0.33s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.07s WALL ( 17 calls)
regterg : 1.29s CPU 1.33s WALL ( 8 calls)
init_us_2 : 0.02s CPU 0.01s WALL ( 17 calls)
regterg : 0.56s CPU 0.60s WALL ( 8 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 8 calls)
addusdens : 1.68s CPU 1.53s WALL ( 8 calls)
addusdens : 0.84s CPU 0.90s WALL ( 8 calls)
Called by *egterg:
h_psi : 1.18s CPU 1.21s WALL ( 36 calls)
s_psi : 0.01s CPU 0.01s WALL ( 36 calls)
g_psi : 0.01s CPU 0.01s WALL ( 27 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 35 calls)
h_psi : 0.43s CPU 0.48s WALL ( 39 calls)
s_psi : 0.02s CPU 0.01s WALL ( 39 calls)
g_psi : 0.00s CPU 0.00s WALL ( 30 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 38 calls)
Called by h_psi:
add_vuspsi : 0.02s CPU 0.01s WALL ( 36 calls)
h_psi:pot : 0.43s CPU 0.48s WALL ( 39 calls)
h_psi:calbec : 0.01s CPU 0.02s WALL ( 39 calls)
vloc_psi : 0.42s CPU 0.45s WALL ( 39 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 39 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 48 calls)
fft : 5.46s CPU 5.87s WALL ( 143 calls)
ffts : 0.18s CPU 0.20s WALL ( 17 calls)
fftw : 1.14s CPU 1.18s WALL ( 240 calls)
interpolate : 0.92s CPU 1.05s WALL ( 17 calls)
calbec : 0.02s CPU 0.03s WALL ( 51 calls)
fft : 2.17s CPU 2.35s WALL ( 143 calls)
ffts : 0.05s CPU 0.06s WALL ( 17 calls)
fftw : 0.37s CPU 0.36s WALL ( 250 calls)
interpolate : 0.36s CPU 0.39s WALL ( 17 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 0.94s CPU 0.94s WALL ( 400 calls)
fft_scatter : 1.19s CPU 1.35s WALL ( 410 calls)
PWSCF : 14.33s CPU 15.97s WALL
PWSCF : 7.95s CPU 8.50s WALL
This run was terminated on: 23: 3:23 20Jul2015
This run was terminated on: 10:32: 9 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

283
PW/examples/EXX_example/reference/c.gaupbe.1nlcc.out-80
View File

@ -1,15 +1,15 @@
Program PWSCF v.5.0.2 starts on 26Apr2013 at 18:31:55
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:41:55
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
@ -19,7 +19,7 @@
Max angular momentum in pseudopotentials (lmaxx) = 3
IMPORTANT: XC functional enforced from input :
Exchange-correlation = GAUPBE ( 1 420 4 0)
Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
EXX-fraction = 0.24
Any further DFT definition will be discarded
Please, verify this is what you really want
@ -32,18 +32,15 @@
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q point setup nkqs = 1
EXX: grid of k+q points same as grid of k-points
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1836 1836 457 83516 83516 10407
Max 1837 1837 460 83521 83521 10408
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
Tot 1837 1837 459
Generating pointlists ...
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
bravais-lattice index = 1
@ -55,10 +52,11 @@
number of Kohn-Sham states= 4
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
convergence threshold = 5.0E-04
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = GAUPBE ( 1 420 4 0)
Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
EXX-fraction = 0.24
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
@ -76,7 +74,7 @@
PseudoPot. # 1 for read from file:
/home/sjoshua/espresso.20130425/PW/examples/EXX_example/Pseudo/CPBE1nlcc.RRKJ3
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/CPBE1nlcc.RRKJ3
MD5 check sum: 6343d94e6269eb5d49eee3a5c5ef8fb6
Pseudo is Norm-conserving + core correction, Zval = 4.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
@ -94,8 +92,7 @@
C 0.200
No symmetry found
(note: 47 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
@ -103,24 +100,17 @@
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0157477 0.0314954 0.0472432 )
number of k points= 2
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.32 Mb ( 5204, 4)
NL pseudopotentials 0.64 Mb ( 5204, 8)
Each V/rho on FFT grid 5.70 Mb ( 186624, 2)
Each G-vector array 0.32 Mb ( 41761)
G-vector shells 0.01 Mb ( 975)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.64 Mb ( 5204, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 22.78 Mb ( 186624, 8)
Estimated max dynamical RAM per process > 66.92Mb
Estimated total allocated dynamical RAM > 267.69Mb
Generating pointlists ...
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000030 0.000000
@ -131,7 +121,9 @@
negative rho (up, down): 5.323E-07 3.549E-07
Starting wfc are 4 randomized atomic wfcs
total cpu time spent up to now is 1.5 secs
total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 26.5 Mb
Self-consistent Calculation
@ -139,96 +131,70 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
negative rho (up, down): 1.047E-08 4.990E-08
Magnetic moment per site:
atom: 1 charge: 3.9883 magn: 1.6329 constr: 0.0000
negative rho (up, down): 2.075E-08 7.807E-08
total cpu time spent up to now is 2.6 secs
total cpu time spent up to now is 1.3 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-13.7956 -5.2650 -5.2642 -5.2638
-13.7954 -5.2645 -5.2637 -5.2609
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-12.6307 -4.2291 -4.2280 -4.2266
-12.6303 -4.2310 -4.2292 -4.2288
highest occupied level (ev): -5.2642
highest occupied, lowest unoccupied level (ev): -5.2637 -5.2609
! total energy = -11.85868386 Ry
Harris-Foulkes estimate = -11.82084744 Ry
estimated scf accuracy < 0.05313530 Ry
The total energy is the sum of the following terms:
one-electron contribution = -9.16204142 Ry
hartree contribution = 5.16083519 Ry
xc contribution = -4.05492012 Ry
ewald contribution = -3.78306331 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.01949420 Ry
total energy = -11.85860627 Ry
Harris-Foulkes estimate = -11.82072961 Ry
estimated scf accuracy < 0.05308538 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.33E-03, avg # of iterations = 1.5
Magnetic moment per site:
atom: 1 charge: 3.9905 magn: 1.9882 constr: 0.0000
ethr = 1.33E-03, avg # of iterations = 1.0
total cpu time spent up to now is 3.8 secs
total cpu time spent up to now is 1.8 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-14.0609 -5.6252 -5.6224 -5.3192
-14.0821 -5.6461 -5.6430 -5.3375
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-11.8787 -4.1920 -3.1922 -3.1903
-11.8946 -4.2090 -3.2145 -3.2116
highest occupied level (ev): -5.6224
highest occupied, lowest unoccupied level (ev): -5.6430 -5.3375
! total energy = -11.86614306 Ry
Harris-Foulkes estimate = -11.86092895 Ry
estimated scf accuracy < 0.00495414 Ry
The total energy is the sum of the following terms:
one-electron contribution = -9.18740368 Ry
hartree contribution = 5.23573793 Ry
xc contribution = -4.13133397 Ry
ewald contribution = -3.78306331 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.00008004 Ry
total energy = -11.86525383 Ry
Harris-Foulkes estimate = -11.86061353 Ry
estimated scf accuracy < 0.00545982 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.24E-04, avg # of iterations = 1.5
Magnetic moment per site:
atom: 1 charge: 3.9908 magn: 1.9931 constr: 0.0000
ethr = 1.36E-04, avg # of iterations = 2.0
total cpu time spent up to now is 5.0 secs
Magnetic moment per site:
atom: 1 charge: 3.9907 magn: 1.9931 constr: 0.0000
total cpu time spent up to now is 2.3 secs
End of self-consistent calculation
@ -237,92 +203,71 @@
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-13.9865 -5.6292 -5.6261 -5.1119
-13.9360 -5.5758 -5.5719 -5.0764
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-11.3917 -4.0766 -2.5847 -2.5829
-11.3389 -4.0109 -2.5476 -2.5427
highest occupied level (ev): -5.6261
highest occupied, lowest unoccupied level (ev): -5.5719 -5.0764
! total energy = -11.86681520 Ry
Harris-Foulkes estimate = -11.86674766 Ry
estimated scf accuracy < 0.00002580 Ry
The total energy is the sum of the following terms:
one-electron contribution = -9.18119841 Ry
hartree contribution = 5.22997488 Ry
xc contribution = -4.13252835 Ry
ewald contribution = -3.78306331 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
! total energy = -11.86685791 Ry
Harris-Foulkes estimate = -11.86678280 Ry
estimated scf accuracy < 0.00012348 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.01 Bohr mag/cell
convergence has been achieved in 3 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 6.5 secs
total cpu time spent up to now is 2.9 secs
per-process dynamical memory: 30.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.24E-04, avg # of iterations = 2.5
Magnetic moment per site:
atom: 1 charge: 3.9933 magn: 1.9952 constr: 0.0000
ethr = 1.36E-04, avg # of iterations = 2.0
total cpu time spent up to now is 10.8 secs
total cpu time spent up to now is 4.2 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-16.6533 -7.5213 -7.5153 -4.3569
-16.6712 -7.5368 -7.5356 -4.3728
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-13.0932 -3.3970 -1.9068 -1.9054
-13.1103 -3.4100 -1.9259 -1.9220
highest occupied level (ev): -7.5153
highest occupied, lowest unoccupied level (ev): -7.5356 -4.3728
! total energy = -11.76869184 Ry
Harris-Foulkes estimate = -11.77027029 Ry
estimated scf accuracy < 0.00111363 Ry
The total energy is the sum of the following terms:
one-electron contribution = -10.38186773 Ry
hartree contribution = 5.32515552 Ry
xc contribution = -3.50991476 Ry
ewald contribution = -3.78306331 Ry
- averaged Fock potential = 1.11614182 Ry
+ Fock energy = -0.55295768 Ry
scf correction = 0.02804076 Ry
total energy = -11.76871932 Ry
Harris-Foulkes estimate = -11.77042518 Ry
estimated scf accuracy < 0.00123744 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.01 Bohr mag/cell
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.78E-05, avg # of iterations = 2.0
ethr = 3.09E-05, avg # of iterations = 2.0
Magnetic moment per site:
atom: 1 charge: 3.9939 magn: 1.9956 constr: 0.0000
total cpu time spent up to now is 14.8 secs
total cpu time spent up to now is 5.4 secs
End of self-consistent calculation
@ -331,90 +276,94 @@
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-16.3602 -7.2383 -7.2329 -4.0991
-16.3622 -7.2389 -7.2378 -4.1003
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-12.7895 -3.1529 -1.6515 -1.6510
-12.7905 -3.1528 -1.6564 -1.6537
highest occupied level (ev): -7.2329
highest occupied, lowest unoccupied level (ev): -7.2378 -4.1003
! total energy = -11.76890503 Ry
Harris-Foulkes estimate = -11.76892642 Ry
estimated scf accuracy < 0.00002788 Ry
The total energy is the sum of the following terms:
one-electron contribution = -10.34637889 Ry
hartree contribution = 5.31356531 Ry
xc contribution = -3.50598582 Ry
ewald contribution = -3.78306331 Ry
- averaged Fock potential = 1.11313204 Ry
+ Fock energy = -0.55295768 Ry
! total energy = -11.76895834 Ry
Harris-Foulkes estimate = -11.76897484 Ry
estimated scf accuracy < 0.00002581 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.01 Bohr mag/cell
convergence has been achieved in 2 iterations
est. exchange err (dexx) = 0.00013283 Ry
End of self-consistent calculation
!! total energy = -11.76910204 Ry
Harris-Foulkes estimate = -11.76911855 Ry
est. exchange err (dexx) = 0.00014371 Ry
- averaged Fock potential = 1.11267944 Ry
+ Fock energy = -0.56027545 Ry
Forces acting on atoms (Ry/au):
EXX self-consistency reached
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000453
Total force = 0.000000 Total SCF correction = 0.000384
Writing output data file c.save
init_run : 1.27s CPU 1.37s WALL ( 1 calls)
electrons : 10.64s CPU 11.85s WALL ( 2 calls)
forces : 0.85s CPU 0.90s WALL ( 1 calls)
init_run : 0.62s CPU 0.74s WALL ( 1 calls)
electrons : 3.39s CPU 4.05s WALL ( 2 calls)
forces : 0.44s CPU 0.52s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.10s CPU 0.11s WALL ( 1 calls)
potinit : 0.78s CPU 0.85s WALL ( 1 calls)
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
potinit : 0.40s CPU 0.45s WALL ( 1 calls)
Called by electrons:
c_bands : 5.44s CPU 6.13s WALL ( 5 calls)
sum_band : 0.63s CPU 0.70s WALL ( 5 calls)
v_of_rho : 4.83s CPU 5.20s WALL ( 7 calls)
mix_rho : 0.20s CPU 0.25s WALL ( 5 calls)
c_bands : 1.44s CPU 1.76s WALL ( 5 calls)
sum_band : 0.18s CPU 0.24s WALL ( 5 calls)
v_of_rho : 2.30s CPU 2.63s WALL ( 7 calls)
mix_rho : 0.06s CPU 0.07s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.06s WALL ( 24 calls)
regterg : 5.39s CPU 6.08s WALL ( 10 calls)
init_us_2 : 0.03s CPU 0.02s WALL ( 30 calls)
regterg : 1.42s CPU 1.73s WALL ( 10 calls)
Called by sum_band:
Called by *egterg:
h_psi : 5.41s CPU 6.10s WALL ( 29 calls)
g_psi : 0.01s CPU 0.01s WALL ( 17 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 25 calls)
h_psi : 1.44s CPU 1.71s WALL ( 28 calls)
g_psi : 0.00s CPU 0.00s WALL ( 16 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls)
Called by h_psi:
add_vuspsi : 0.01s CPU 0.01s WALL ( 29 calls)
h_psi:pot : 0.33s CPU 0.41s WALL ( 28 calls)
h_psi:calbec : 0.01s CPU 0.02s WALL ( 28 calls)
vloc_psi : 0.32s CPU 0.39s WALL ( 28 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 28 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 37 calls)
fft : 2.40s CPU 2.66s WALL ( 154 calls)
fftw : 1.17s CPU 1.39s WALL ( 132 calls)
calbec : 0.02s CPU 0.04s WALL ( 42 calls)
fft : 0.76s CPU 1.09s WALL ( 154 calls)
fftw : 0.33s CPU 0.40s WALL ( 130 calls)
fftc : 0.76s CPU 0.95s WALL ( 159 calls)
fftcw : 0.24s CPU 0.28s WALL ( 87 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 2.86s CPU 3.54s WALL ( 610 calls)
fft_scatter : 1.10s CPU 1.64s WALL ( 530 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.38s CPU 0.44s WALL ( 2 calls)
vexx : 4.26s CPU 4.76s WALL ( 13 calls)
exxen2 : 1.49s CPU 1.65s WALL ( 4 calls)
PWSCF : 14.84s CPU 16.42s WALL
exxinit : 0.06s CPU 0.07s WALL ( 2 calls)
vexx : 1.10s CPU 1.30s WALL ( 12 calls)
exxenergy : 0.21s CPU 0.27s WALL ( 3 calls)
This run was terminated on: 18:32:12 26Apr2013
PWSCF : 5.20s CPU 6.23s WALL
This run was terminated on: 17:42: 1 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

232
PW/examples/EXX_example/reference/c.hse.1nlcc.out-80
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@ -1,42 +1,45 @@
Program PWSCF v.4.3.2 starts on 21Nov2011 at 17:55:37
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:41: 0
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
EXPERIMENTAL VERSION WITH EXACT EXCHANGE
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Reading input from stdin
IMPORTANT: XC functional enforced from input :
Exchange-correlation = HSE ( 1 412 4 0)
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
gamma-point specific algorithms are used
Message from routine setup :
BEWARE: nonlinear core correction is not consistent with hybrid XC
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q points same as grid of k-points
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
Tot 1837 1837 459
@ -49,10 +52,11 @@
number of Kohn-Sham states= 4
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
convergence threshold = 5.0E-04
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = HSE ( 1 412 4 0)
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
@ -70,7 +74,7 @@
PseudoPot. # 1 for read from file:
/scratch/dalcorso_sissa/trunk/espresso/examples/EXX_example/Pseudo/CPBE1nlcc.RRKJ3
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/CPBE1nlcc.RRKJ3
MD5 check sum: 6343d94e6269eb5d49eee3a5c5ef8fb6
Pseudo is Norm-conserving + core correction, Zval = 4.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
@ -88,8 +92,7 @@
C 0.200
No symmetry found
(note: 47 additional sym.ops. were found but ignored
their fractional transations are incommensurate with FFT grid)
Cartesian axes
@ -97,24 +100,17 @@
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0157477 0.0314954 0.0472432 )
number of k points= 2
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.64 Mb ( 10408, 4)
NL pseudopotentials 1.27 Mb ( 10408, 8)
Each V/rho on FFT grid 11.39 Mb ( 373248, 2)
Each G-vector array 0.64 Mb ( 83519)
G-vector shells 0.01 Mb ( 975)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.27 Mb ( 10408, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 45.56 Mb ( 373248, 8)
Estimated max dynamical RAM per process > 66.92Mb
Estimated total allocated dynamical RAM > 267.69Mb
Generating pointlists ...
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000030 0.000000
@ -122,12 +118,12 @@
starting charge 3.99996, renormalised to 4.00000
negative rho (up, down): 0.532E-06 0.355E-06
Starting wfc are 4 atomic wfcs
negative rho (up, down): 5.323E-07 3.549E-07
Starting wfc are 4 randomized atomic wfcs
total cpu time spent up to now is 1.5 secs
total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 83.7 Mb
per-process dynamical memory: 26.5 Mb
Self-consistent Calculation
@ -135,37 +131,29 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
negative rho (up, down): 0.332E-07 0.784E-07
negative rho (up, down): 2.075E-08 7.807E-08
total cpu time spent up to now is 2.9 secs
total cpu time spent up to now is 1.3 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-13.7963 -5.2656 -5.2650 -5.2644
-13.7954 -5.2645 -5.2637 -5.2609
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-12.6317 -4.2311 -4.2307 -4.2301
-12.6303 -4.2310 -4.2292 -4.2288
! total energy = -11.85890076 Ry
Harris-Foulkes estimate = -11.82107130 Ry
estimated scf accuracy < 0.05337063 Ry
highest occupied, lowest unoccupied level (ev): -5.2637 -5.2609
The total energy is the sum of the following terms:
one-electron contribution = -9.16229708 Ry
hartree contribution = 5.16121588 Ry
xc contribution = -4.05528154 Ry
ewald contribution = -3.78306331 Ry
- averaged Fock potential = -0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.01947472 Ry
total energy = -11.85860627 Ry
Harris-Foulkes estimate = -11.82072961 Ry
estimated scf accuracy < 0.05308538 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
@ -174,44 +162,39 @@
Davidson diagonalization with overlap
ethr = 1.33E-03, avg # of iterations = 1.0
total cpu time spent up to now is 4.3 secs
total cpu time spent up to now is 1.8 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-14.0625 -5.6235 -5.6232 -5.3245
-14.0821 -5.6461 -5.6430 -5.3375
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-11.8739 -4.1897 -3.1905 -3.1895
-11.8946 -4.2090 -3.2145 -3.2116
! total energy = -11.86603994 Ry
Harris-Foulkes estimate = -11.86089580 Ry
estimated scf accuracy < 0.00501892 Ry
highest occupied, lowest unoccupied level (ev): -5.6430 -5.3375
The total energy is the sum of the following terms:
one-electron contribution = -9.19283788 Ry
hartree contribution = 5.24412713 Ry
xc contribution = -4.13425359 Ry
ewald contribution = -3.78306331 Ry
- averaged Fock potential = -0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.00001230 Ry
total energy = -11.86525383 Ry
Harris-Foulkes estimate = -11.86061353 Ry
estimated scf accuracy < 0.00545982 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.25E-04, avg # of iterations = 1.5
ethr = 1.36E-04, avg # of iterations = 2.0
total cpu time spent up to now is 5.6 secs
Magnetic moment per site:
atom: 1 charge: 3.9907 magn: 1.9931 constr: 0.0000
total cpu time spent up to now is 2.2 secs
End of self-consistent calculation
@ -220,30 +203,48 @@
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-13.9616 -5.6022 -5.6019 -5.0954
-13.9360 -5.5758 -5.5719 -5.0764
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-11.3642 -4.0514 -2.5607 -2.5598
-11.3389 -4.0109 -2.5476 -2.5427
highest occupied, lowest unoccupied level (ev): -5.5719 -5.0764
! total energy = -11.86685791 Ry
Harris-Foulkes estimate = -11.86678280 Ry
estimated scf accuracy < 0.00012348 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.01 Bohr mag/cell
convergence has been achieved in 3 iterations
EXX: now go back to refine exchange calculation
-1.1759192261888298
total cpu time spent up to now is 3.0 secs
per-process dynamical memory: 30.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.25E-04, avg # of iterations = 2.0
ethr = 1.36E-04, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.46E-06, avg # of iterations = 2.0
ethr = 2.68E-06, avg # of iterations = 2.5
total cpu time spent up to now is 13.9 secs
Magnetic moment per site:
atom: 1 charge: 3.9926 magn: 1.9947 constr: 0.0000
total cpu time spent up to now is 5.1 secs
End of self-consistent calculation
@ -252,87 +253,94 @@
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-15.8332 -6.7794 -6.7789 -3.9666
-15.8558 -6.8085 -6.8040 -3.9742
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-12.3439 -2.9970 -1.5421 -1.5413
-1.1759192261888298 -1.1791566282264065 -1.1825472598828355
est. exchange err (dexx) = 0.00007661 Ry
-12.3721 -3.0198 -1.5663 -1.5627
! total energy = -11.61677064 Ry
Harris-Foulkes estimate = -11.61677758 Ry
estimated scf accuracy < 0.00010005 Ry
highest occupied, lowest unoccupied level (ev): -6.8040 -3.9742
The total energy is the sum of the following terms:
one-electron contribution = -10.37386445 Ry
hartree contribution = 5.25150455 Ry
xc contribution = -3.29923043 Ry
ewald contribution = -3.78306331 Ry
- averaged Fock potential = 1.17915663 Ry
+ Fock energy = -0.59127363 Ry
! total energy = -11.61699444 Ry
Harris-Foulkes estimate = -11.61700665 Ry
estimated scf accuracy < 0.00010507 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.01 Bohr mag/cell
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
!! total energy = -11.61706990 Ry
Harris-Foulkes estimate = -11.61708212 Ry
est. exchange err (dexx) = 0.00007547 Ry
- averaged Fock potential = 1.17910313 Ry
+ Fock energy = -0.59164600 Ry
EXX self-consistency reached
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000109
Total force = 0.000000 Total SCF correction = 0.001141
Writing output data file c.save
init_run : 1.44s CPU 1.48s WALL ( 1 calls)
electrons : 12.48s CPU 12.88s WALL ( 1 calls)
forces : 1.71s CPU 1.73s WALL ( 1 calls)
init_run : 0.60s CPU 0.75s WALL ( 1 calls)
electrons : 3.03s CPU 3.66s WALL ( 2 calls)
forces : 0.55s CPU 0.70s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.10s CPU 0.10s WALL ( 1 calls)
potinit : 1.06s CPU 1.08s WALL ( 1 calls)
wfcinit : 0.02s CPU 0.04s WALL ( 1 calls)
potinit : 0.40s CPU 0.45s WALL ( 1 calls)
Called by electrons:
c_bands : 4.49s CPU 4.59s WALL ( 5 calls)
sum_band : 0.52s CPU 0.52s WALL ( 5 calls)
v_of_rho : 6.94s CPU 7.00s WALL ( 6 calls)
mix_rho : 0.09s CPU 0.10s WALL ( 5 calls)
c_bands : 1.37s CPU 1.73s WALL ( 5 calls)
sum_band : 0.18s CPU 0.24s WALL ( 5 calls)
v_of_rho : 2.16s CPU 2.41s WALL ( 6 calls)
mix_rho : 0.04s CPU 0.05s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.07s WALL ( 24 calls)
regterg : 4.44s CPU 4.53s WALL ( 10 calls)
init_us_2 : 0.00s CPU 0.02s WALL ( 30 calls)
regterg : 1.35s CPU 1.69s WALL ( 10 calls)
Called by sum_band:
Called by *egterg:
h_psi : 4.45s CPU 4.54s WALL ( 27 calls)
g_psi : 0.01s CPU 0.01s WALL ( 15 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 21 calls)
h_psi : 1.35s CPU 1.69s WALL ( 29 calls)
g_psi : 0.00s CPU 0.00s WALL ( 17 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 23 calls)
Called by h_psi:
add_vuspsi : 0.02s CPU 0.02s WALL ( 27 calls)
h_psi:pot : 0.31s CPU 0.40s WALL ( 29 calls)
h_psi:calbec : 0.00s CPU 0.01s WALL ( 29 calls)
vloc_psi : 0.30s CPU 0.38s WALL ( 29 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 29 calls)
General routines
calbec : 0.02s CPU 0.03s WALL ( 35 calls)
fft : 1.64s CPU 1.64s WALL ( 137 calls)
ffts : 1.97s CPU 1.98s WALL ( 164 calls)
fftw : 2.23s CPU 2.23s WALL ( 246 calls)
davcio : 0.00s CPU 0.01s WALL ( 44 calls)
calbec : 0.02s CPU 0.04s WALL ( 43 calls)
fft : 0.67s CPU 0.87s WALL ( 137 calls)
fftw : 0.31s CPU 0.41s WALL ( 130 calls)
fftc : 0.73s CPU 0.92s WALL ( 153 calls)
fftcw : 0.23s CPU 0.30s WALL ( 86 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 1.02s CPU 1.46s WALL ( 506 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.17s CPU 0.18s WALL ( 2 calls)
vexx : 3.34s CPU 3.43s WALL ( 12 calls)
exxen2 : 1.15s CPU 1.15s WALL ( 3 calls)
exxinit : 0.08s CPU 0.09s WALL ( 2 calls)
vexx : 1.04s CPU 1.29s WALL ( 13 calls)
exxenergy : 0.20s CPU 0.27s WALL ( 3 calls)
PWSCF : 15.72s CPU 16.36s WALL
PWSCF : 5.04s CPU 6.12s WALL
This run was terminated on: 17:55:53 21Nov2011
This run was terminated on: 17:41: 6 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

395
PW/examples/EXX_example/reference/c.pbe0.1nlcc.out-80
View File

@ -1,127 +1,50 @@
Program PWSCF v.4.1CVS starts ...
Today is 6Mar2009 at 23: 0:18
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:40: 7
!!! EXPERIMENTAL VERSION WITH EXX STUFF !!!
!!! DO NOT USE IT FOR ANY PRODUCTION RUN !!!
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Current dimensions of program pwscf are:
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
!!! XC functional enforced from input :
Exchange-correlation = PBE0 (6484)
!!! Any further DFT definition will be discarded
!!! Please, verify this is what you really want !
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
gamma-point specific algorithms are used
Message from routine setup :
BEWARE: nonlinear core correction is not consistent with hybrid XC
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q points same as grid of k-points
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
tcpu = 0.1 self-consistency for image 0
warning: symmetry operation # 2 not allowed. fractional translation:
-0.0314954 -0.0629909 0.0000000 in crystal coordinates
warning: symmetry operation # 3 not allowed. fractional translation:
-0.0314954 0.0000000 -0.0944863 in crystal coordinates
warning: symmetry operation # 4 not allowed. fractional translation:
0.0000000 -0.0629909 -0.0944863 in crystal coordinates
warning: symmetry operation # 5 not allowed. fractional translation:
0.0157477 -0.0157477 -0.0944863 in crystal coordinates
warning: symmetry operation # 6 not allowed. fractional translation:
-0.0472432 -0.0472432 -0.0944863 in crystal coordinates
warning: symmetry operation # 7 not allowed. fractional translation:
0.0157477 -0.0472432 0.0000000 in crystal coordinates
warning: symmetry operation # 8 not allowed. fractional translation:
-0.0472432 -0.0157477 0.0000000 in crystal coordinates
warning: symmetry operation # 9 not allowed. fractional translation:
0.0314954 -0.0629909 -0.0314954 in crystal coordinates
warning: symmetry operation # 10 not allowed. fractional translation:
-0.0629909 -0.0629909 -0.0629909 in crystal coordinates
warning: symmetry operation # 11 not allowed. fractional translation:
0.0314954 0.0000000 -0.0629909 in crystal coordinates
warning: symmetry operation # 12 not allowed. fractional translation:
-0.0629909 0.0000000 -0.0314954 in crystal coordinates
warning: symmetry operation # 13 not allowed. fractional translation:
-0.0314954 0.0157477 -0.0157477 in crystal coordinates
warning: symmetry operation # 14 not allowed. fractional translation:
-0.0314954 -0.0787386 -0.0787386 in crystal coordinates
warning: symmetry operation # 15 not allowed. fractional translation:
0.0000000 0.0157477 -0.0787386 in crystal coordinates
warning: symmetry operation # 16 not allowed. fractional translation:
0.0000000 -0.0787386 -0.0157477 in crystal coordinates
warning: symmetry operation # 17 not allowed. fractional translation:
0.0157477 0.0157477 -0.0314954 in crystal coordinates
warning: symmetry operation # 18 not allowed. fractional translation:
-0.0472432 0.0157477 -0.0629909 in crystal coordinates
warning: symmetry operation # 19 not allowed. fractional translation:
0.0157477 -0.0787386 -0.0629909 in crystal coordinates
warning: symmetry operation # 20 not allowed. fractional translation:
-0.0472432 -0.0787386 -0.0314954 in crystal coordinates
warning: symmetry operation # 21 not allowed. fractional translation:
0.0314954 -0.0157477 -0.0157477 in crystal coordinates
warning: symmetry operation # 22 not allowed. fractional translation:
0.0314954 -0.0472432 -0.0787386 in crystal coordinates
warning: symmetry operation # 23 not allowed. fractional translation:
-0.0629909 -0.0472432 -0.0157477 in crystal coordinates
warning: symmetry operation # 24 not allowed. fractional translation:
-0.0629909 -0.0157477 -0.0787386 in crystal coordinates
warning: symmetry operation # 25 not allowed. fractional translation:
-0.0314954 -0.0629909 -0.0944863 in crystal coordinates
warning: symmetry operation # 26 not allowed. fractional translation:
0.0000000 0.0000000 -0.0944863 in crystal coordinates
warning: symmetry operation # 27 not allowed. fractional translation:
0.0000000 -0.0629909 0.0000000 in crystal coordinates
warning: symmetry operation # 28 not allowed. fractional translation:
-0.0314954 0.0000000 0.0000000 in crystal coordinates
warning: symmetry operation # 29 not allowed. fractional translation:
-0.0472432 -0.0472432 0.0000000 in crystal coordinates
warning: symmetry operation # 30 not allowed. fractional translation:
0.0157477 -0.0157477 0.0000000 in crystal coordinates
warning: symmetry operation # 31 not allowed. fractional translation:
-0.0472432 -0.0157477 -0.0944863 in crystal coordinates
warning: symmetry operation # 32 not allowed. fractional translation:
0.0157477 -0.0472432 -0.0944863 in crystal coordinates
warning: symmetry operation # 33 not allowed. fractional translation:
-0.0629909 0.0000000 -0.0629909 in crystal coordinates
warning: symmetry operation # 34 not allowed. fractional translation:
0.0314954 0.0000000 -0.0314954 in crystal coordinates
warning: symmetry operation # 35 not allowed. fractional translation:
-0.0629909 -0.0629909 -0.0314954 in crystal coordinates
warning: symmetry operation # 36 not allowed. fractional translation:
0.0314954 -0.0629909 -0.0629909 in crystal coordinates
warning: symmetry operation # 37 not allowed. fractional translation:
0.0000000 -0.0787386 -0.0787386 in crystal coordinates
warning: symmetry operation # 38 not allowed. fractional translation:
0.0000000 0.0157477 -0.0157477 in crystal coordinates
warning: symmetry operation # 39 not allowed. fractional translation:
-0.0314954 -0.0787386 -0.0157477 in crystal coordinates
warning: symmetry operation # 40 not allowed. fractional translation:
-0.0314954 0.0157477 -0.0787386 in crystal coordinates
warning: symmetry operation # 41 not allowed. fractional translation:
-0.0472432 -0.0787386 -0.0629909 in crystal coordinates
warning: symmetry operation # 42 not allowed. fractional translation:
0.0157477 -0.0787386 -0.0314954 in crystal coordinates
warning: symmetry operation # 43 not allowed. fractional translation:
-0.0472432 0.0157477 -0.0314954 in crystal coordinates
warning: symmetry operation # 44 not allowed. fractional translation:
0.0157477 0.0157477 -0.0629909 in crystal coordinates
warning: symmetry operation # 45 not allowed. fractional translation:
-0.0629909 -0.0472432 -0.0787386 in crystal coordinates
warning: symmetry operation # 46 not allowed. fractional translation:
-0.0629909 -0.0157477 -0.0157477 in crystal coordinates
warning: symmetry operation # 47 not allowed. fractional translation:
0.0314954 -0.0157477 -0.0787386 in crystal coordinates
warning: symmetry operation # 48 not allowed. fractional translation:
0.0314954 -0.0472432 -0.0157477 in crystal coordinates
EXX : q-grid dimensions are 1 1 1
EXX : q->0 dealt with 8/7 -1/7 trick
EXX GRID CHECK SUCCESSFUL
EXX GRID CHECK SUCCESSFUL
bravais-lattice index = 1
lattice parameter (a_0) = 12.0000 a.u.
lattice parameter (alat) = 12.0000 a.u.
unit-cell volume = 1728.0000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
@ -129,26 +52,30 @@
number of Kohn-Sham states= 4
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
convergence threshold = 5.0E-04
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE0 (6484)
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for read from file CPBE1nlcc.RRKJ3
PseudoPot. # 1 for read from file:
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/CPBE1nlcc.RRKJ3
MD5 check sum: 6343d94e6269eb5d49eee3a5c5ef8fb6
Pseudo is Norm-conserving + core correction, Zval = 4.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
Using radial grid of 1073 points, 4 beta functions with:
@ -164,31 +91,26 @@
atomic species magnetization
C 0.200
No symmetry!
No symmetry found
Cartesian axes
site n. atom positions (a_0 units)
1 C tau( 1) = ( 0.0157477 0.0314954 0.0472432 )
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0157477 0.0314954 0.0472432 )
number of k points= 2
cart. coord. in units 2pi/a_0
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
G cutoff = 1167.2200 ( 83519 G-vectors) FFT grid: ( 72, 72, 72)
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.64 Mb ( 10408, 4)
NL pseudopotentials 1.27 Mb ( 10408, 8)
Each V/rho on FFT grid 11.39 Mb ( 373248, 2)
Each G-vector array 0.64 Mb ( 83519)
G-vector shells 0.01 Mb ( 975)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.27 Mb ( 10408, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 45.56 Mb ( 373248, 8)
Estimated max dynamical RAM per process > 66.92Mb
Estimated total allocated dynamical RAM > 267.69Mb
Generating pointlists ...
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000030 0.000000
@ -196,12 +118,12 @@
starting charge 3.99996, renormalised to 4.00000
negative rho (up, down): 0.532E-06 0.355E-06
Starting wfc are 4 atomic wfcs
negative rho (up, down): 5.323E-07 3.549E-07
Starting wfc are 4 randomized atomic wfcs
total cpu time spent up to now is 5.38 secs
total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 54.6 Mb
per-process dynamical memory: 26.5 Mb
Self-consistent Calculation
@ -209,37 +131,29 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
negative rho (up, down): 0.332E-07 0.784E-07
negative rho (up, down): 2.075E-08 7.807E-08
total cpu time spent up to now is 10.07 secs
total cpu time spent up to now is 1.3 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-13.7963 -5.2656 -5.2650 -5.2644
-13.7954 -5.2645 -5.2637 -5.2609
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-12.6317 -4.2311 -4.2307 -4.2301
-12.6303 -4.2310 -4.2292 -4.2288
! total energy = -11.85890076 Ry
Harris-Foulkes estimate = -11.82107130 Ry
estimated scf accuracy < 0.05337063 Ry
highest occupied, lowest unoccupied level (ev): -5.2637 -5.2609
The total energy is the sum of the following terms:
one-electron contribution = -9.16229708 Ry
hartree contribution = 5.16121588 Ry
xc contribution = -4.05528154 Ry
ewald contribution = -3.78306331 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.01947472 Ry
total energy = -11.85860627 Ry
Harris-Foulkes estimate = -11.82072961 Ry
estimated scf accuracy < 0.05308538 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
@ -248,44 +162,39 @@
Davidson diagonalization with overlap
ethr = 1.33E-03, avg # of iterations = 1.0
total cpu time spent up to now is 14.72 secs
total cpu time spent up to now is 1.8 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-14.0625 -5.6235 -5.6232 -5.3245
-14.0821 -5.6461 -5.6430 -5.3375
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-11.8739 -4.1897 -3.1905 -3.1895
-11.8946 -4.2090 -3.2145 -3.2116
! total energy = -11.86603994 Ry
Harris-Foulkes estimate = -11.86089580 Ry
estimated scf accuracy < 0.00501892 Ry
highest occupied, lowest unoccupied level (ev): -5.6430 -5.3375
The total energy is the sum of the following terms:
one-electron contribution = -9.19283788 Ry
hartree contribution = 5.24412713 Ry
xc contribution = -4.13425359 Ry
ewald contribution = -3.78306331 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.00001230 Ry
total energy = -11.86525383 Ry
Harris-Foulkes estimate = -11.86061353 Ry
estimated scf accuracy < 0.00545982 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.25E-04, avg # of iterations = 1.5
ethr = 1.36E-04, avg # of iterations = 2.0
total cpu time spent up to now is 19.30 secs
Magnetic moment per site:
atom: 1 charge: 3.9907 magn: 1.9931 constr: 0.0000
total cpu time spent up to now is 2.3 secs
End of self-consistent calculation
@ -294,34 +203,48 @@
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-13.9616 -5.6022 -5.6019 -5.0954
-13.9360 -5.5758 -5.5719 -5.0764
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-11.3642 -4.0514 -2.5607 -2.5598
1.59576912160573 1.59576912160573
EXX divergence ( 1)= -700.4071 0.1250
exx_div : 0.02s CPU
! EXXALFA SET TO 0.250000000000000
NOW GO BACK TO REFINE HYBRID CALCULATION
-1.41432860402800
-11.3389 -4.0109 -2.5476 -2.5427
highest occupied, lowest unoccupied level (ev): -5.5719 -5.0764
! total energy = -11.86685791 Ry
Harris-Foulkes estimate = -11.86678280 Ry
estimated scf accuracy < 0.00012348 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.01 Bohr mag/cell
convergence has been achieved in 3 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 2.8 secs
per-process dynamical memory: 30.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.25E-04, avg # of iterations = 2.0
ethr = 1.36E-04, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.18E-06, avg # of iterations = 2.5
ethr = 2.22E-06, avg # of iterations = 2.5
total cpu time spent up to now is 55.26 secs
Magnetic moment per site:
atom: 1 charge: 3.9923 magn: 1.9946 constr: 0.0000
total cpu time spent up to now is 4.8 secs
End of self-consistent calculation
@ -330,81 +253,95 @@ EXX divergence ( 1)= -700.4071 0.1250
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-16.2390 -7.1869 -7.1864 -3.5690
-16.2616 -7.2158 -7.2114 -3.5767
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-12.7571 -2.6063 -1.1574 -1.1568
-1.41432860402800 -1.41685777128472 -1.41957357692056
dexx = 0.00009332 Ry
-12.7852 -2.6286 -1.1816 -1.1780
! total energy = -11.60100261 Ry
Harris-Foulkes estimate = -11.60102217 Ry
estimated scf accuracy < 0.00009101 Ry
highest occupied, lowest unoccupied level (ev): -7.2114 -3.5767
The total energy is the sum of the following terms:
one-electron contribution = -10.60688509 Ry
hartree contribution = 5.24409990 Ry
xc contribution = -3.16222509 Ry
ewald contribution = -3.78306331 Ry
- averaged Fock potential = 1.41685777 Ry
+ Fock energy = -0.70978679 Ry
! total energy = -11.60120588 Ry
Harris-Foulkes estimate = -11.60122421 Ry
estimated scf accuracy < 0.00008551 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.01 Bohr mag/cell
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
!! total energy = -11.60129752 Ry
Harris-Foulkes estimate = -11.60131585 Ry
est. exchange err (dexx) = 0.00009164 Ry
- averaged Fock potential = 1.41676568 Ry
+ Fock energy = -0.71012069 Ry
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
EXX self-consistency reached
Total force = 0.000000 Total SCF correction = 0.000060
Forces acting on atoms (Cartesian axes, Ry/au):
Writing output data file o2.save
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Writing output data file o2.save
PWSCF : 1m 2.89s CPU time, 1m 5.32s wall time
Total force = 0.000000 Total SCF correction = 0.001116
init_run : 5.31s CPU
electrons : 52.63s CPU
forces : 3.70s CPU
Writing output data file c.save
init_run : 0.58s CPU 0.75s WALL ( 1 calls)
electrons : 2.76s CPU 3.57s WALL ( 2 calls)
forces : 0.39s CPU 0.46s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.50s CPU
potinit : 3.49s CPU
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
potinit : 0.36s CPU 0.46s WALL ( 1 calls)
Called by electrons:
c_bands : 27.29s CPU ( 5 calls, 5.458 s avg)
sum_band : 2.33s CPU ( 5 calls, 0.465 s avg)
v_of_rho : 17.25s CPU ( 6 calls, 2.874 s avg)
mix_rho : 0.61s CPU ( 5 calls, 0.122 s avg)
c_bands : 1.35s CPU 1.79s WALL ( 5 calls)
sum_band : 0.16s CPU 0.21s WALL ( 5 calls)
v_of_rho : 1.72s CPU 2.15s WALL ( 6 calls)
mix_rho : 0.04s CPU 0.05s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.28s CPU ( 24 calls, 0.012 s avg)
regterg : 27.04s CPU ( 10 calls, 2.704 s avg)
init_us_2 : 0.01s CPU 0.02s WALL ( 30 calls)
regterg : 1.33s CPU 1.77s WALL ( 10 calls)
Called by sum_band:
Called by *egterg:
h_psi : 27.22s CPU ( 28 calls, 0.972 s avg)
g_psi : 0.08s CPU ( 16 calls, 0.005 s avg)
rdiaghg : 0.00s CPU ( 22 calls, 0.000 s avg)
h_psi : 1.32s CPU 1.74s WALL ( 29 calls)
g_psi : 0.00s CPU 0.00s WALL ( 17 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 23 calls)
Called by h_psi:
add_vuspsi : 0.03s CPU ( 28 calls, 0.001 s avg)
h_psi:pot : 0.28s CPU 0.39s WALL ( 29 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 29 calls)
vloc_psi : 0.26s CPU 0.37s WALL ( 29 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 29 calls)
General routines
calbec : 0.07s CPU ( 36 calls, 0.002 s avg)
cft3 : 11.27s CPU ( 127 calls, 0.089 s avg)
cft3s : 27.78s CPU ( 428 calls, 0.065 s avg)
davcio : 0.00s CPU ( 44 calls, 0.000 s avg)
calbec : 0.02s CPU 0.02s WALL ( 43 calls)
fft : 0.60s CPU 0.79s WALL ( 137 calls)
fftw : 0.28s CPU 0.37s WALL ( 132 calls)
fftc : 0.71s CPU 0.97s WALL ( 161 calls)
fftcw : 0.21s CPU 0.31s WALL ( 90 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 0.91s CPU 1.31s WALL ( 520 calls)
EXX routines
exx_grid : 0.00s CPU
exxinit : 1.44s CPU ( 2 calls, 0.719 s avg)
vexx : 21.51s CPU ( 13 calls, 1.655 s avg)
exxen2 : 6.14s CPU ( 3 calls, 2.045 s avg)
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.07s CPU 0.08s WALL ( 2 calls)
vexx : 1.04s CPU 1.36s WALL ( 13 calls)
exxenergy : 0.19s CPU 0.25s WALL ( 3 calls)
PWSCF : 4.40s CPU 5.62s WALL
This run was terminated on: 17:40:13 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

296
PW/examples/EXX_example/reference/co.gaupbe.1nlcc.out-80
View File

@ -1,15 +1,15 @@
Program PWSCF v.5.0.2 starts on 26Apr2013 at 18:33:20
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:42:22
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
@ -21,7 +21,7 @@ Warning: card / ignored
Max angular momentum in pseudopotentials (lmaxx) = 3
IMPORTANT: XC functional enforced from input :
Exchange-correlation = GAUPBE ( 1 420 4 0)
Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
EXX-fraction = 0.24
Any further DFT definition will be discarded
Please, verify this is what you really want
@ -34,16 +34,15 @@ Warning: card / ignored
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q point setup nkqs = 1
EXX: grid of k+q points same as grid of k-points
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1836 1836 457 83516 83516 10407
Max 1837 1837 460 83521 83521 10408
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
Tot 1837 1837 459
bravais-lattice index = 1
@ -55,10 +54,11 @@ Warning: card / ignored
number of Kohn-Sham states= 8
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
convergence threshold = 5.0E-04
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = GAUPBE ( 1 420 4 0)
Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
EXX-fraction = 0.24
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
@ -76,7 +76,7 @@ Warning: card / ignored
PseudoPot. # 1 for read from file:
/home/sjoshua/espresso.20130425/PW/examples/EXX_example/Pseudo/CPBE1nlcc.RRKJ3
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/CPBE1nlcc.RRKJ3
MD5 check sum: 6343d94e6269eb5d49eee3a5c5ef8fb6
Pseudo is Norm-conserving + core correction, Zval = 4.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
@ -87,7 +87,7 @@ Warning: card / ignored
l(4) = 1
PseudoPot. # 2 for read from file:
/home/sjoshua/espresso.20130425/PW/examples/EXX_example/Pseudo/OPBE1nlcc.RRKJ3
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/OPBE1nlcc.RRKJ3
MD5 check sum: 98aaa840951d4fb4252d2544928e2f2f
Pseudo is Norm-conserving + core correction, Zval = 6.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
@ -117,17 +117,9 @@ Warning: card / ignored
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.64 Mb ( 5204, 8)
NL pseudopotentials 1.27 Mb ( 5204, 16)
Each V/rho on FFT grid 2.85 Mb ( 186624)
Each G-vector array 0.32 Mb ( 41761)
G-vector shells 0.01 Mb ( 975)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.27 Mb ( 5204, 32)
Each subspace H/S matrix 0.01 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 8)
Arrays for rho mixing 22.78 Mb ( 186624, 8)
Estimated max dynamical RAM per process > 58.12Mb
Estimated total allocated dynamical RAM > 232.47Mb
Check: negative/imaginary core charge= -0.000167 0.000000
@ -139,125 +131,89 @@ Warning: card / ignored
negative rho (up, down): 1.025E-04 0.000E+00
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 1.0 secs
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 24.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.0
ethr = 1.00E-02, avg # of iterations = 6.0
negative rho (up, down): 1.081E-05 0.000E+00
negative rho (up, down): 1.139E-05 0.000E+00
total cpu time spent up to now is 2.0 secs
total cpu time spent up to now is 1.1 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-31.3469 -15.4360 -12.9153 -12.9151 -9.8189 -2.5465 -2.5461 -1.5495
-31.3469 -15.4360 -12.9151 -12.9149 -9.8189 -2.5459 -2.5456 -1.5461
highest occupied, lowest unoccupied level (ev): -9.8189 -2.5465
highest occupied, lowest unoccupied level (ev): -9.8189 -2.5459
! total energy = -46.43556977 Ry
Harris-Foulkes estimate = -46.53078576 Ry
estimated scf accuracy < 0.15602982 Ry
The total energy is the sum of the following terms:
one-electron contribution = -67.96715236 Ry
hartree contribution = 35.37043999 Ry
xc contribution = -13.72649092 Ry
ewald contribution = -0.86801365 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = 0.75564717 Ry
total energy = -46.43578192 Ry
Harris-Foulkes estimate = -46.53072781 Ry
estimated scf accuracy < 0.15564991 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.56E-03, avg # of iterations = 2.0
negative rho (up, down): 8.987E-07 0.000E+00
negative rho (up, down): 9.870E-07 0.000E+00
total cpu time spent up to now is 2.8 secs
total cpu time spent up to now is 1.4 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-27.6219 -12.3972 -10.2125 -10.2122 -8.3878 -1.4952 -1.0630 -1.0629
-27.6268 -12.4005 -10.2161 -10.2160 -8.3917 -1.4947 -1.0660 -1.0657
highest occupied, lowest unoccupied level (ev): -8.3878 -1.4952
highest occupied, lowest unoccupied level (ev): -8.3917 -1.4947
! total energy = -46.43492140 Ry
Harris-Foulkes estimate = -46.50801384 Ry
estimated scf accuracy < 0.14203786 Ry
The total energy is the sum of the following terms:
one-electron contribution = -65.36965862 Ry
hartree contribution = 34.55068679 Ry
xc contribution = -13.58100566 Ry
ewald contribution = -0.86801365 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -1.16693027 Ry
total energy = -46.43500438 Ry
Harris-Foulkes estimate = -46.50789505 Ry
estimated scf accuracy < 0.14159523 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.42E-03, avg # of iterations = 2.0
total cpu time spent up to now is 3.5 secs
total cpu time spent up to now is 1.7 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-29.0375 -13.8814 -11.4495 -11.4494 -8.1324 -1.5020 -1.3245 -1.3243
-29.0380 -13.8814 -11.4497 -11.4497 -8.1333 -1.5021 -1.3248 -1.3247
highest occupied, lowest unoccupied level (ev): -8.1324 -1.5020
highest occupied, lowest unoccupied level (ev): -8.1333 -1.5021
! total energy = -46.47219451 Ry
Harris-Foulkes estimate = -46.48383836 Ry
estimated scf accuracy < 0.03095013 Ry
The total energy is the sum of the following terms:
one-electron contribution = -67.08206835 Ry
hartree contribution = 34.61038073 Ry
xc contribution = -13.58734192 Ry
ewald contribution = -0.86801365 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = 0.45484869 Ry
total energy = -46.47220054 Ry
Harris-Foulkes estimate = -46.48383691 Ry
estimated scf accuracy < 0.03095479 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.10E-04, avg # of iterations = 1.0
total cpu time spent up to now is 4.2 secs
total cpu time spent up to now is 1.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-28.8885 -13.5660 -11.2942 -11.2941 -8.4794 -1.5047 -1.4892 -1.4891
-28.8879 -13.5654 -11.2937 -11.2937 -8.4786 -1.5047 -1.4886 -1.4886
highest occupied, lowest unoccupied level (ev): -8.4794 -1.5047
highest occupied, lowest unoccupied level (ev): -8.4786 -1.5047
! total energy = -46.47675364 Ry
Harris-Foulkes estimate = -46.47695313 Ry
estimated scf accuracy < 0.00030675 Ry
The total energy is the sum of the following terms:
one-electron contribution = -66.71343201 Ry
hartree contribution = 34.70789075 Ry
xc contribution = -13.60319873 Ry
ewald contribution = -0.86801365 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
! total energy = -46.47675227 Ry
Harris-Foulkes estimate = -46.47695355 Ry
estimated scf accuracy < 0.00030799 Ry
convergence has been achieved in 4 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 5.6 secs
total cpu time spent up to now is 2.3 secs
per-process dynamical memory: 31.2 Mb
Self-consistent Calculation
@ -269,142 +225,126 @@ Warning: card / ignored
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.08E-05, avg # of iterations = 3.0
ethr = 1.07E-05, avg # of iterations = 3.0
total cpu time spent up to now is 15.0 secs
total cpu time spent up to now is 4.9 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-32.1787 -15.9753 -13.2358 -13.2357 -10.3665 -1.4391 -1.0398 -1.0398
-32.1786 -15.9749 -13.2356 -13.2356 -10.3672 -1.4391 -1.0402 -1.0402
highest occupied, lowest unoccupied level (ev): -10.3665 -1.4391
highest occupied, lowest unoccupied level (ev): -10.3672 -1.4391
! total energy = -46.20148783 Ry
Harris-Foulkes estimate = -46.20355339 Ry
estimated scf accuracy < 0.00111447 Ry
The total energy is the sum of the following terms:
one-electron contribution = -70.19573559 Ry
hartree contribution = 34.91031555 Ry
xc contribution = -11.73864290 Ry
ewald contribution = -0.86801365 Ry
- averaged Fock potential = 3.24753679 Ry
+ Fock energy = -1.61701145 Ry
scf correction = 0.07357731 Ry
total energy = -46.20149282 Ry
Harris-Foulkes estimate = -46.20355464 Ry
estimated scf accuracy < 0.00110944 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.11E-05, avg # of iterations = 2.0
total cpu time spent up to now is 20.4 secs
total cpu time spent up to now is 6.4 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-31.8877 -15.6753 -12.9659 -12.9659 -10.1986 -1.4342 -0.8931 -0.8931
-31.8885 -15.6764 -12.9667 -12.9667 -10.1981 -1.4342 -0.8930 -0.8930
highest occupied, lowest unoccupied level (ev): -10.1986 -1.4342
highest occupied, lowest unoccupied level (ev): -10.1981 -1.4342
! total energy = -46.20151593 Ry
Harris-Foulkes estimate = -46.20187413 Ry
estimated scf accuracy < 0.00054996 Ry
The total energy is the sum of the following terms:
one-electron contribution = -70.02526890 Ry
hartree contribution = 34.85776601 Ry
xc contribution = -11.72865711 Ry
ewald contribution = -0.86801365 Ry
- averaged Fock potential = 3.24306973 Ry
+ Fock energy = -1.61701145 Ry
scf correction = -0.05435372 Ry
total energy = -46.20151990 Ry
Harris-Foulkes estimate = -46.20187089 Ry
estimated scf accuracy < 0.00053224 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.50E-06, avg # of iterations = 2.0
ethr = 5.32E-06, avg # of iterations = 2.0
total cpu time spent up to now is 25.3 secs
total cpu time spent up to now is 7.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-31.9816 -15.7789 -13.0489 -13.0489 -10.1693 -1.4343 -0.8993 -0.8993
-31.9819 -15.7791 -13.0491 -13.0491 -10.1694 -1.4343 -0.8994 -0.8993
highest occupied, lowest unoccupied level (ev): -10.1693 -1.4343
highest occupied, lowest unoccupied level (ev): -10.1694 -1.4343
! total energy = -46.20139043 Ry
Harris-Foulkes estimate = -46.20171985 Ry
estimated scf accuracy < 0.00011857 Ry
The total energy is the sum of the following terms:
one-electron contribution = -70.12409193 Ry
hartree contribution = 34.90948437 Ry
xc contribution = -11.73578066 Ry
ewald contribution = -0.86801365 Ry
- averaged Fock potential = 3.24520419 Ry
+ Fock energy = -1.61701145 Ry
! total energy = -46.20138865 Ry
Harris-Foulkes estimate = -46.20172290 Ry
estimated scf accuracy < 0.00013102 Ry
convergence has been achieved in 3 iterations
est. exchange err (dexx) = 0.00036956 Ry
End of self-consistent calculation
!! total energy = -46.20175190 Ry
Harris-Foulkes estimate = -46.20208615 Ry
est. exchange err (dexx) = 0.00036325 Ry
- averaged Fock potential = 3.24520254 Ry
+ Fock energy = -1.62855866 Ry
Forces acting on atoms (Ry/au):
EXX self-consistency reached
atom 1 type 1 force = -0.00231827 -0.00231827 -0.00231827
atom 2 type 2 force = 0.00231827 0.00231827 0.00231827
Forces acting on atoms (Cartesian axes, Ry/au):
Total force = 0.005679 Total SCF correction = 0.024709
atom 1 type 1 force = -0.00592574 -0.00592574 -0.00592574
atom 2 type 2 force = 0.00592574 0.00592574 0.00592574
Total force = 0.014515 Total SCF correction = 0.025228
SCF correction compared to forces is large: reduce conv_thr to get better values
Writing output data file co.save
init_run : 0.83s CPU 0.90s WALL ( 1 calls)
electrons : 20.41s CPU 22.86s WALL ( 2 calls)
forces : 0.53s CPU 0.57s WALL ( 1 calls)
init_run : 0.50s CPU 0.65s WALL ( 1 calls)
electrons : 5.33s CPU 6.62s WALL ( 2 calls)
forces : 0.34s CPU 0.41s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.10s CPU 0.11s WALL ( 1 calls)
potinit : 0.40s CPU 0.44s WALL ( 1 calls)
wfcinit : 0.03s CPU 0.05s WALL ( 1 calls)
potinit : 0.20s CPU 0.24s WALL ( 1 calls)
Called by electrons:
c_bands : 15.20s CPU 17.02s WALL ( 8 calls)
sum_band : 0.70s CPU 0.79s WALL ( 8 calls)
v_of_rho : 2.90s CPU 3.21s WALL ( 9 calls)
mix_rho : 0.16s CPU 0.22s WALL ( 8 calls)
c_bands : 4.15s CPU 5.13s WALL ( 8 calls)
sum_band : 0.19s CPU 0.24s WALL ( 8 calls)
v_of_rho : 1.14s CPU 1.39s WALL ( 9 calls)
mix_rho : 0.04s CPU 0.07s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.05s CPU 0.06s WALL ( 17 calls)
regterg : 15.14s CPU 16.95s WALL ( 8 calls)
init_us_2 : 0.03s CPU 0.02s WALL ( 20 calls)
regterg : 4.13s CPU 5.11s WALL ( 8 calls)
Called by sum_band:
Called by *egterg:
h_psi : 15.08s CPU 16.88s WALL ( 30 calls)
g_psi : 0.02s CPU 0.02s WALL ( 21 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 27 calls)
h_psi : 4.08s CPU 5.02s WALL ( 29 calls)
g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 26 calls)
Called by h_psi:
add_vuspsi : 0.02s CPU 0.02s WALL ( 30 calls)
h_psi:pot : 0.57s CPU 0.66s WALL ( 29 calls)
h_psi:calbec : 0.05s CPU 0.05s WALL ( 29 calls)
vloc_psi : 0.50s CPU 0.59s WALL ( 29 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 29 calls)
General routines
calbec : 0.03s CPU 0.04s WALL ( 34 calls)
fft : 1.67s CPU 1.88s WALL ( 107 calls)
fftw : 1.93s CPU 2.36s WALL ( 220 calls)
calbec : 0.05s CPU 0.06s WALL ( 36 calls)
fft : 0.52s CPU 0.80s WALL ( 107 calls)
fftw : 0.50s CPU 0.61s WALL ( 218 calls)
fftc : 2.59s CPU 3.36s WALL ( 549 calls)
fftcw : 0.44s CPU 0.52s WALL ( 141 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 5.65s CPU 7.18s WALL ( 1159 calls)
fft_scatter : 1.94s CPU 3.15s WALL ( 1015 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.39s CPU 0.46s WALL ( 2 calls)
vexx : 13.17s CPU 14.60s WALL ( 13 calls)
exxen2 : 3.29s CPU 3.63s WALL ( 5 calls)
PWSCF : 24.03s CPU 26.85s WALL
exxinit : 0.05s CPU 0.08s WALL ( 2 calls)
vexx : 3.49s CPU 4.35s WALL ( 13 calls)
exxenergy : 0.38s CPU 0.46s WALL ( 3 calls)
This run was terminated on: 18:33:47 26Apr2013
PWSCF : 6.89s CPU 8.59s WALL
This run was terminated on: 17:42:31 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

271
PW/examples/EXX_example/reference/co.hse.1nlcc.out-80
View File

@ -1,44 +1,47 @@
Program PWSCF v.4.3.2 starts on 21Nov2011 at 17:56:57
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:41:27
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
EXPERIMENTAL VERSION WITH EXACT EXCHANGE
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
Warning: card / ignored
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Reading input from stdin
Warning: card &IONS ignored
Warning: card / ignored
IMPORTANT: XC functional enforced from input :
Exchange-correlation = HSE ( 1 412 4 0)
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
gamma-point specific algorithms are used
Message from routine setup :
BEWARE: nonlinear core correction is not consistent with hybrid XC
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q points same as grid of k-points
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
Tot 1837 1837 459
@ -51,10 +54,11 @@ Warning: card / ignored
number of Kohn-Sham states= 8
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
convergence threshold = 5.0E-04
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = HSE ( 1 412 4 0)
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
@ -72,7 +76,7 @@ Warning: card / ignored
PseudoPot. # 1 for read from file:
/scratch/dalcorso_sissa/trunk/espresso/examples/EXX_example/Pseudo/CPBE1nlcc.RRKJ3
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/CPBE1nlcc.RRKJ3
MD5 check sum: 6343d94e6269eb5d49eee3a5c5ef8fb6
Pseudo is Norm-conserving + core correction, Zval = 4.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
@ -83,7 +87,7 @@ Warning: card / ignored
l(4) = 1
PseudoPot. # 2 for read from file:
/scratch/dalcorso_sissa/trunk/espresso/examples/EXX_example/Pseudo/OPBE1nlcc.RRKJ3
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/OPBE1nlcc.RRKJ3
MD5 check sum: 98aaa840951d4fb4252d2544928e2f2f
Pseudo is Norm-conserving + core correction, Zval = 6.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
@ -113,17 +117,9 @@ Warning: card / ignored
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.27 Mb ( 10408, 8)
NL pseudopotentials 2.54 Mb ( 10408, 16)
Each V/rho on FFT grid 5.70 Mb ( 373248)
Each G-vector array 0.64 Mb ( 83519)
G-vector shells 0.01 Mb ( 975)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.54 Mb ( 10408, 32)
Each subspace H/S matrix 0.01 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 8)
Arrays for rho mixing 45.56 Mb ( 373248, 8)
Estimated max dynamical RAM per process > 58.12Mb
Estimated total allocated dynamical RAM > 232.47Mb
Check: negative/imaginary core charge= -0.000167 0.000000
@ -132,12 +128,12 @@ Warning: card / ignored
starting charge 9.99996, renormalised to 10.00000
negative rho (up, down): 0.103E-03 0.000E+00
Starting wfc are 8 atomic wfcs
negative rho (up, down): 1.025E-04 0.000E+00
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 1.2 secs
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 59.3 Mb
per-process dynamical memory: 24.5 Mb
Self-consistent Calculation
@ -145,105 +141,85 @@ Warning: card / ignored
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
negative rho (up, down): 0.123E-04 0.000E+00
negative rho (up, down): 1.139E-05 0.000E+00
total cpu time spent up to now is 2.3 secs
total cpu time spent up to now is 1.0 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-31.3472 -15.4362 -12.9167 -12.9167 -9.8191 -2.5484 -2.5484 -1.5477
-31.3469 -15.4360 -12.9151 -12.9149 -9.8189 -2.5459 -2.5456 -1.5461
highest occupied, lowest unoccupied level (ev): -9.8191 -2.5484
highest occupied, lowest unoccupied level (ev): -9.8189 -2.5459
! total energy = -46.43592510 Ry
Harris-Foulkes estimate = -46.53132574 Ry
estimated scf accuracy < 0.15604071 Ry
The total energy is the sum of the following terms:
one-electron contribution = -67.96315882 Ry
hartree contribution = 35.36824211 Ry
xc contribution = -13.72736374 Ry
ewald contribution = -0.86801365 Ry
- averaged Fock potential = -0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = 0.75436899 Ry
total energy = -46.43578192 Ry
Harris-Foulkes estimate = -46.53072781 Ry
estimated scf accuracy < 0.15564991 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.56E-03, avg # of iterations = 2.0
negative rho (up, down): 0.117E-05 0.000E+00
negative rho (up, down): 9.870E-07 0.000E+00
total cpu time spent up to now is 3.2 secs
total cpu time spent up to now is 1.3 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-27.6263 -12.3993 -10.2152 -10.2152 -8.3870 -1.4941 -1.0373 -1.0373
-27.6268 -12.4005 -10.2161 -10.2160 -8.3917 -1.4947 -1.0660 -1.0657
highest occupied, lowest unoccupied level (ev): -8.3870 -1.4941
highest occupied, lowest unoccupied level (ev): -8.3917 -1.4947
! total energy = -46.43481331 Ry
Harris-Foulkes estimate = -46.50818277 Ry
estimated scf accuracy < 0.14289898 Ry
The total energy is the sum of the following terms:
one-electron contribution = -65.36658280 Ry
hartree contribution = 34.54934930 Ry
xc contribution = -13.58147502 Ry
ewald contribution = -0.86801365 Ry
- averaged Fock potential = -0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -1.16809113 Ry
total energy = -46.43500438 Ry
Harris-Foulkes estimate = -46.50789505 Ry
estimated scf accuracy < 0.14159523 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.43E-03, avg # of iterations = 2.0
ethr = 1.42E-03, avg # of iterations = 2.0
total cpu time spent up to now is 4.0 secs
total cpu time spent up to now is 1.6 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-29.0396 -13.8828 -11.4508 -11.4508 -8.1323 -1.5016 -1.3181 -1.3181
-29.0380 -13.8814 -11.4497 -11.4497 -8.1333 -1.5021 -1.3248 -1.3247
highest occupied, lowest unoccupied level (ev): -8.1323 -1.5016
highest occupied, lowest unoccupied level (ev): -8.1333 -1.5021
! total energy = -46.47218791 Ry
Harris-Foulkes estimate = -46.48383527 Ry
estimated scf accuracy < 0.03091612 Ry
The total energy is the sum of the following terms:
one-electron contribution = -67.07998479 Ry
hartree contribution = 34.60903495 Ry
xc contribution = -13.58723955 Ry
ewald contribution = -0.86801365 Ry
- averaged Fock potential = -0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = 0.45401513 Ry
total energy = -46.47220054 Ry
Harris-Foulkes estimate = -46.48383691 Ry
estimated scf accuracy < 0.03095479 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.09E-04, avg # of iterations = 1.0
ethr = 3.10E-04, avg # of iterations = 1.0
total cpu time spent up to now is 4.7 secs
total cpu time spent up to now is 1.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-28.8898 -13.5677 -11.2955 -11.2955 -8.4815 -1.5048 -1.4901 -1.4901
-28.8879 -13.5654 -11.2937 -11.2937 -8.4786 -1.5047 -1.4886 -1.4886
highest occupied, lowest unoccupied level (ev): -8.4786 -1.5047
! total energy = -46.47675227 Ry
Harris-Foulkes estimate = -46.47695355 Ry
estimated scf accuracy < 0.00030799 Ry
convergence has been achieved in 4 iterations
highest occupied, lowest unoccupied level (ev): -8.4815 -1.5048
EXX: now go back to refine exchange calculation
-4.0525543195188058
total cpu time spent up to now is 2.4 secs
per-process dynamical memory: 31.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.09E-04, avg # of iterations = 2.0
ethr = 3.10E-04, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
@ -251,113 +227,108 @@ Warning: card / ignored
Davidson diagonalization with overlap
ethr = 1.00E-05, avg # of iterations = 3.0
total cpu time spent up to now is 14.2 secs
total cpu time spent up to now is 5.4 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-31.7059 -15.2433 -12.4077 -12.4077 -9.6263 -1.2261 -0.5751 -0.5751
-31.7076 -15.2419 -12.4081 -12.4081 -9.6294 -1.2260 -0.5769 -0.5768
highest occupied, lowest unoccupied level (ev): -9.6263 -1.2261
highest occupied, lowest unoccupied level (ev): -9.6294 -1.2260
! total energy = -45.64680172 Ry
Harris-Foulkes estimate = -45.64735928 Ry
estimated scf accuracy < 0.00101034 Ry
The total energy is the sum of the following terms:
one-electron contribution = -70.71249204 Ry
hartree contribution = 34.65168530 Ry
xc contribution = -10.72693627 Ry
ewald contribution = -0.86801365 Ry
- averaged Fock potential = 4.05246773 Ry
+ Fock energy = -2.02627716 Ry
scf correction = -0.01732222 Ry
total energy = -45.64679984 Ry
Harris-Foulkes estimate = -45.64735957 Ry
estimated scf accuracy < 0.00101517 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-05, avg # of iterations = 2.0
ethr = 1.02E-05, avg # of iterations = 2.0
total cpu time spent up to now is 18.6 secs
total cpu time spent up to now is 6.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-31.8017 -15.3194 -12.4754 -12.4754 -9.6937 -1.2274 -0.6295 -0.6295
-31.8051 -15.3236 -12.4786 -12.4786 -9.6914 -1.2274 -0.6292 -0.6292
highest occupied, lowest unoccupied level (ev): -9.6937 -1.2274
-4.0525543195188058 -4.0574367671794755 -4.0628617789316941
est. exchange err (dexx) = 0.00027128 Ry
highest occupied, lowest unoccupied level (ev): -9.6914 -1.2274
! total energy = -45.64720309 Ry
Harris-Foulkes estimate = -45.64722350 Ry
estimated scf accuracy < 0.00008116 Ry
The total energy is the sum of the following terms:
one-electron contribution = -70.80416716 Ry
hartree contribution = 34.73644192 Ry
xc contribution = -10.73747008 Ry
ewald contribution = -0.86801365 Ry
- averaged Fock potential = 4.05743677 Ry
+ Fock energy = -2.03143089 Ry
! total energy = -45.64692003 Ry
Harris-Foulkes estimate = -45.64695715 Ry
estimated scf accuracy < 0.00010015 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
!! total energy = -45.64719354 Ry
Harris-Foulkes estimate = -45.64723066 Ry
est. exchange err (dexx) = 0.00027351 Ry
- averaged Fock potential = 4.05767299 Ry
+ Fock energy = -2.03166428 Ry
atom 1 type 1 force = -0.00655639 -0.00655639 -0.00655639
atom 2 type 2 force = 0.00655639 0.00655639 0.00655639
EXX self-consistency reached
Total force = 0.016060 Total SCF correction = 0.008133
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00634224 -0.00634224 -0.00634224
atom 2 type 2 force = 0.00634224 0.00634224 0.00634224
Total force = 0.015535 Total SCF correction = 0.009885
SCF correction compared to forces is large: reduce conv_thr to get better values
Writing output data file co.save
init_run : 1.06s CPU 1.13s WALL ( 1 calls)
electrons : 17.55s CPU 18.22s WALL ( 1 calls)
forces : 1.10s CPU 1.10s WALL ( 1 calls)
init_run : 0.50s CPU 0.62s WALL ( 1 calls)
electrons : 4.10s CPU 5.69s WALL ( 2 calls)
forces : 0.40s CPU 0.48s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.10s CPU 0.10s WALL ( 1 calls)
potinit : 0.46s CPU 0.47s WALL ( 1 calls)
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
potinit : 0.18s CPU 0.24s WALL ( 1 calls)
Called by electrons:
c_bands : 9.91s CPU 10.01s WALL ( 7 calls)
sum_band : 0.52s CPU 0.52s WALL ( 7 calls)
v_of_rho : 4.54s CPU 4.61s WALL ( 8 calls)
mix_rho : 0.09s CPU 0.10s WALL ( 7 calls)
c_bands : 3.00s CPU 4.20s WALL ( 7 calls)
sum_band : 0.15s CPU 0.24s WALL ( 7 calls)
v_of_rho : 1.20s CPU 1.54s WALL ( 8 calls)
mix_rho : 0.02s CPU 0.04s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.06s WALL ( 15 calls)
regterg : 9.84s CPU 9.94s WALL ( 7 calls)
init_us_2 : 0.01s CPU 0.02s WALL ( 18 calls)
regterg : 2.98s CPU 4.17s WALL ( 7 calls)
Called by sum_band:
Called by *egterg:
h_psi : 9.72s CPU 9.82s WALL ( 26 calls)
g_psi : 0.01s CPU 0.01s WALL ( 18 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 23 calls)
h_psi : 2.92s CPU 4.11s WALL ( 26 calls)
g_psi : 0.00s CPU 0.00s WALL ( 18 calls)
rdiaghg : 0.00s CPU 0.01s WALL ( 23 calls)
Called by h_psi:
add_vuspsi : 0.05s CPU 0.06s WALL ( 26 calls)
h_psi:pot : 0.48s CPU 0.64s WALL ( 26 calls)
h_psi:calbec : 0.02s CPU 0.04s WALL ( 26 calls)
vloc_psi : 0.44s CPU 0.58s WALL ( 26 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 26 calls)
General routines
calbec : 0.07s CPU 0.07s WALL ( 30 calls)
fft : 1.15s CPU 1.17s WALL ( 96 calls)
ffts : 5.58s CPU 5.58s WALL ( 462 calls)
fftw : 3.19s CPU 3.20s WALL ( 352 calls)
davcio : 0.00s CPU 0.01s WALL ( 6 calls)
calbec : 0.03s CPU 0.05s WALL ( 33 calls)
fft : 0.43s CPU 0.68s WALL ( 96 calls)
fftw : 0.45s CPU 0.62s WALL ( 192 calls)
fftc : 1.88s CPU 2.84s WALL ( 411 calls)
fftcw : 0.24s CPU 0.37s WALL ( 107 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 1.36s CPU 2.61s WALL ( 806 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.16s CPU 0.18s WALL ( 2 calls)
vexx : 7.99s CPU 8.08s WALL ( 10 calls)
exxen2 : 2.61s CPU 2.62s WALL ( 4 calls)
exxinit : 0.06s CPU 0.09s WALL ( 2 calls)
vexx : 2.44s CPU 3.47s WALL ( 10 calls)
exxenergy : 0.35s CPU 0.48s WALL ( 3 calls)
PWSCF : 19.79s CPU 20.72s WALL
PWSCF : 5.76s CPU 7.77s WALL
This run was terminated on: 17:57:18 21Nov2011
This run was terminated on: 17:41:35 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

348
PW/examples/EXX_example/reference/co.pbe0.1nlcc.out-80
View File

@ -1,34 +1,52 @@
Program PWSCF v.4.1CVS starts ...
Today is 6Mar2009 at 23: 5:31
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:40:34
!!! EXPERIMENTAL VERSION WITH EXX STUFF !!!
!!! DO NOT USE IT FOR ANY PRODUCTION RUN !!!
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
Warning: card / ignored
Current dimensions of program pwscf are:
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
!!! XC functional enforced from input :
Exchange-correlation = PBE0 (6484)
!!! Any further DFT definition will be discarded
!!! Please, verify this is what you really want !
Warning: card &IONS ignored
Warning: card / ignored
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
gamma-point specific algorithms are used
Message from routine setup :
BEWARE: nonlinear core correction is not consistent with hybrid XC
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q points same as grid of k-points
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
tcpu = 0.1 self-consistency for image 0
EXX : q-grid dimensions are 1 1 1
EXX : q->0 dealt with 8/7 -1/7 trick
EXX GRID CHECK SUCCESSFUL
bravais-lattice index = 1
lattice parameter (a_0) = 12.0000 a.u.
lattice parameter (alat) = 12.0000 a.u.
unit-cell volume = 1728.0000 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
@ -36,26 +54,30 @@ Warning: card / ignored
number of Kohn-Sham states= 8
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
convergence threshold = 5.0E-04
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE0 (6484)
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for read from file CPBE1nlcc.RRKJ3
PseudoPot. # 1 for read from file:
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/CPBE1nlcc.RRKJ3
MD5 check sum: 6343d94e6269eb5d49eee3a5c5ef8fb6
Pseudo is Norm-conserving + core correction, Zval = 4.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
Using radial grid of 1073 points, 4 beta functions with:
@ -64,7 +86,9 @@ Warning: card / ignored
l(3) = 1
l(4) = 1
PseudoPot. # 2 for read from file OPBE1nlcc.RRKJ3
PseudoPot. # 2 for read from file:
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/OPBE1nlcc.RRKJ3
MD5 check sum: 98aaa840951d4fb4252d2544928e2f2f
Pseudo is Norm-conserving + core correction, Zval = 6.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
Using radial grid of 1095 points, 4 beta functions with:
@ -77,32 +101,25 @@ Warning: card / ignored
C 4.00 16.00000 ( 1.00)
O 6.00 16.00000 ( 1.00)
6 Sym.Ops. (no inversion)
6 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (a_0 units)
1 C tau( 1) = ( 0.0512746 0.0512746 0.0512746 )
2 O tau( 2) = ( -0.0512746 -0.0512746 -0.0512746 )
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0512746 0.0512746 0.0512746 )
2 O tau( 2) = ( -0.0512746 -0.0512746 -0.0512746 )
number of k points= 1
cart. coord. in units 2pi/a_0
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
G cutoff = 1167.2200 ( 83519 G-vectors) FFT grid: ( 72, 72, 72)
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.27 Mb ( 10408, 8)
NL pseudopotentials 2.54 Mb ( 10408, 16)
Each V/rho on FFT grid 5.70 Mb ( 373248)
Each G-vector array 0.64 Mb ( 83519)
G-vector shells 0.01 Mb ( 975)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.54 Mb ( 10408, 32)
Each subspace H/S matrix 0.01 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 8)
Arrays for rho mixing 45.56 Mb ( 373248, 8)
Estimated max dynamical RAM per process > 58.12Mb
Estimated total allocated dynamical RAM > 232.47Mb
Check: negative/imaginary core charge= -0.000167 0.000000
@ -111,12 +128,12 @@ Warning: card / ignored
starting charge 9.99996, renormalised to 10.00000
negative rho (up, down): 0.103E-03 0.000E+00
Starting wfc are 8 atomic wfcs
negative rho (up, down): 1.025E-04 0.000E+00
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 4.65 secs
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 44.7 Mb
per-process dynamical memory: 24.5 Mb
Self-consistent Calculation
@ -124,216 +141,195 @@ Warning: card / ignored
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
negative rho (up, down): 0.123E-04 0.000E+00
negative rho (up, down): 1.139E-05 0.000E+00
total cpu time spent up to now is 9.72 secs
total cpu time spent up to now is 1.1 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-31.3472 -15.4362 -12.9167 -12.9167 -9.8191 -2.5484 -2.5484 -1.5477
-31.3469 -15.4360 -12.9151 -12.9149 -9.8189 -2.5459 -2.5456 -1.5461
highest occupied, lowest unoccupied level (ev): -9.8191 -2.5484
highest occupied, lowest unoccupied level (ev): -9.8189 -2.5459
! total energy = -46.43592510 Ry
Harris-Foulkes estimate = -46.53132574 Ry
estimated scf accuracy < 0.15604071 Ry
The total energy is the sum of the following terms:
one-electron contribution = -67.96315881 Ry
hartree contribution = 35.36824211 Ry
xc contribution = -13.72736374 Ry
ewald contribution = -0.86801365 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = 0.75436899 Ry
total energy = -46.43578192 Ry
Harris-Foulkes estimate = -46.53072781 Ry
estimated scf accuracy < 0.15564991 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.56E-03, avg # of iterations = 2.0
negative rho (up, down): 0.117E-05 0.000E+00
negative rho (up, down): 9.870E-07 0.000E+00
total cpu time spent up to now is 14.05 secs
total cpu time spent up to now is 1.4 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-27.6263 -12.3993 -10.2152 -10.2152 -8.3870 -1.4941 -1.0373 -1.0373
-27.6268 -12.4005 -10.2161 -10.2160 -8.3917 -1.4947 -1.0660 -1.0657
highest occupied, lowest unoccupied level (ev): -8.3870 -1.4941
highest occupied, lowest unoccupied level (ev): -8.3917 -1.4947
! total energy = -46.43481331 Ry
Harris-Foulkes estimate = -46.50818277 Ry
estimated scf accuracy < 0.14289898 Ry
The total energy is the sum of the following terms:
one-electron contribution = -65.36658280 Ry
hartree contribution = 34.54934930 Ry
xc contribution = -13.58147502 Ry
ewald contribution = -0.86801365 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -1.16809113 Ry
total energy = -46.43500438 Ry
Harris-Foulkes estimate = -46.50789505 Ry
estimated scf accuracy < 0.14159523 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.43E-03, avg # of iterations = 2.0
ethr = 1.42E-03, avg # of iterations = 2.0
total cpu time spent up to now is 18.41 secs
total cpu time spent up to now is 1.6 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-29.0396 -13.8828 -11.4508 -11.4508 -8.1323 -1.5016 -1.3181 -1.3181
-29.0380 -13.8814 -11.4497 -11.4497 -8.1333 -1.5021 -1.3248 -1.3247
highest occupied, lowest unoccupied level (ev): -8.1323 -1.5016
highest occupied, lowest unoccupied level (ev): -8.1333 -1.5021
! total energy = -46.47218791 Ry
Harris-Foulkes estimate = -46.48383527 Ry
estimated scf accuracy < 0.03091612 Ry
The total energy is the sum of the following terms:
one-electron contribution = -67.07998479 Ry
hartree contribution = 34.60903495 Ry
xc contribution = -13.58723955 Ry
ewald contribution = -0.86801365 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = 0.45401513 Ry
total energy = -46.47220054 Ry
Harris-Foulkes estimate = -46.48383691 Ry
estimated scf accuracy < 0.03095479 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.09E-04, avg # of iterations = 1.0
ethr = 3.10E-04, avg # of iterations = 1.0
total cpu time spent up to now is 22.04 secs
total cpu time spent up to now is 1.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-28.8898 -13.5677 -11.2955 -11.2955 -8.4815 -1.5048 -1.4901 -1.4901
-28.8879 -13.5654 -11.2937 -11.2937 -8.4786 -1.5047 -1.4886 -1.4886
highest occupied, lowest unoccupied level (ev): -8.4815 -1.5048
1.59576912160573 1.59576912160573
EXX divergence ( 1)= -700.4071 0.1250
exx_div : 0.03s CPU
! EXXALFA SET TO 0.250000000000000
NOW GO BACK TO REFINE HYBRID CALCULATION
-4.64868939815069
highest occupied, lowest unoccupied level (ev): -8.4786 -1.5047
! total energy = -46.47675227 Ry
Harris-Foulkes estimate = -46.47695355 Ry
estimated scf accuracy < 0.00030799 Ry
convergence has been achieved in 4 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 2.3 secs
per-process dynamical memory: 31.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.09E-04, avg # of iterations = 2.0
ethr = 3.10E-04, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.03E-05, avg # of iterations = 3.0
ethr = 1.04E-05, avg # of iterations = 3.0
total cpu time spent up to now is 73.72 secs
total cpu time spent up to now is 4.8 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-32.1042 -15.6411 -12.8080 -12.8080 -10.0317 -0.8059 -0.1679 -0.1679
-32.1058 -15.6397 -12.8085 -12.8084 -10.0348 -0.8059 -0.1697 -0.1696
highest occupied, lowest unoccupied level (ev): -10.0317 -0.8059
highest occupied, lowest unoccupied level (ev): -10.0348 -0.8059
! total energy = -45.60908687 Ry
Harris-Foulkes estimate = -45.60972160 Ry
estimated scf accuracy < 0.00103620 Ry
The total energy is the sum of the following terms:
one-electron contribution = -71.29401769 Ry
hartree contribution = 34.63989370 Ry
xc contribution = -10.38959871 Ry
ewald contribution = -0.86801365 Ry
- averaged Fock potential = 4.64764442 Ry
+ Fock energy = -2.32434470 Ry
scf correction = -0.02169522 Ry
total energy = -45.60908131 Ry
Harris-Foulkes estimate = -45.60972434 Ry
estimated scf accuracy < 0.00104762 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 2.0
ethr = 1.05E-05, avg # of iterations = 2.0
total cpu time spent up to now is 97.26 secs
total cpu time spent up to now is 6.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-32.2201 -15.7410 -12.8947 -12.8947 -10.0951 -0.8075 -0.2248 -0.2248
-32.2235 -15.7449 -12.8978 -12.8978 -10.0931 -0.8075 -0.2246 -0.2246
highest occupied, lowest unoccupied level (ev): -10.0951 -0.8075
-4.64868939815069 -4.65359157741610 -4.65918683846216
dexx = 0.00034654 Ry
highest occupied, lowest unoccupied level (ev): -10.0931 -0.8075
! total energy = -45.60950686 Ry
Harris-Foulkes estimate = -45.60961709 Ry
estimated scf accuracy < 0.00013343 Ry
The total energy is the sum of the following terms:
one-electron contribution = -71.40341330 Ry
hartree contribution = 34.74001347 Ry
xc contribution = -10.40209154 Ry
ewald contribution = -0.86801365 Ry
- averaged Fock potential = 4.65359158 Ry
+ Fock energy = -2.32959342 Ry
! total energy = -45.60913859 Ry
Harris-Foulkes estimate = -45.60927972 Ry
estimated scf accuracy < 0.00016730 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
!! total energy = -45.60948653 Ry
Harris-Foulkes estimate = -45.60962766 Ry
est. exchange err (dexx) = 0.00034794 Ry
- averaged Fock potential = 4.65387725 Ry
+ Fock energy = -2.32987544 Ry
atom 1 type 1 force = -0.00635578 -0.00635578 -0.00635578
atom 2 type 2 force = 0.00635578 0.00635578 0.00635578
EXX self-consistency reached
Total force = 0.015568 Total SCF correction = 0.013458
Forces acting on atoms (Cartesian axes, Ry/au):
Writing output data file o2.save
atom 1 type 1 force = -0.00799867 -0.00799867 -0.00799867
atom 2 type 2 force = 0.00799867 0.00799867 0.00799867
Writing output data file o2.save
PWSCF : 1m44.23s CPU time, 1m45.85s wall time
Total force = 0.019593 Total SCF correction = 0.016453
SCF correction compared to forces is large: reduce conv_thr to get better values
init_run : 4.53s CPU
electrons : 96.63s CPU
forces : 2.21s CPU
Writing output data file co.save
init_run : 0.51s CPU 0.63s WALL ( 1 calls)
electrons : 3.93s CPU 5.04s WALL ( 2 calls)
forces : 0.30s CPU 0.35s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.45s CPU
potinit : 1.84s CPU
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
potinit : 0.20s CPU 0.24s WALL ( 1 calls)
Called by electrons:
c_bands : 61.51s CPU ( 7 calls, 8.787 s avg)
sum_band : 3.16s CPU ( 7 calls, 0.451 s avg)
v_of_rho : 16.08s CPU ( 8 calls, 2.009 s avg)
mix_rho : 1.31s CPU ( 7 calls, 0.187 s avg)
c_bands : 3.02s CPU 3.84s WALL ( 7 calls)
sum_band : 0.14s CPU 0.22s WALL ( 7 calls)
v_of_rho : 0.94s CPU 1.15s WALL ( 8 calls)
mix_rho : 0.04s CPU 0.06s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.29s CPU ( 15 calls, 0.019 s avg)
regterg : 61.20s CPU ( 7 calls, 8.743 s avg)
init_us_2 : 0.02s CPU 0.02s WALL ( 18 calls)
regterg : 2.99s CPU 3.81s WALL ( 7 calls)
Called by sum_band:
Called by *egterg:
h_psi : 61.03s CPU ( 26 calls, 2.347 s avg)
g_psi : 0.12s CPU ( 18 calls, 0.007 s avg)
rdiaghg : 0.01s CPU ( 23 calls, 0.001 s avg)
h_psi : 2.95s CPU 3.73s WALL ( 26 calls)
g_psi : 0.00s CPU 0.00s WALL ( 18 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 23 calls)
Called by h_psi:
add_vuspsi : 0.10s CPU ( 26 calls, 0.004 s avg)
h_psi:pot : 0.50s CPU 0.59s WALL ( 26 calls)
h_psi:calbec : 0.03s CPU 0.03s WALL ( 26 calls)
vloc_psi : 0.45s CPU 0.54s WALL ( 26 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 26 calls)
General routines
calbec : 0.12s CPU ( 30 calls, 0.004 s avg)
cft3 : 12.69s CPU ( 89 calls, 0.143 s avg)
cft3s : 59.49s CPU ( 814 calls, 0.073 s avg)
davcio : 0.00s CPU ( 6 calls, 0.000 s avg)
calbec : 0.05s CPU 0.04s WALL ( 33 calls)
fft : 0.48s CPU 0.73s WALL ( 96 calls)
fftw : 0.46s CPU 0.56s WALL ( 192 calls)
fftc : 1.92s CPU 2.52s WALL ( 417 calls)
fftcw : 0.27s CPU 0.30s WALL ( 108 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 1.48s CPU 2.33s WALL ( 813 calls)
EXX routines
exx_grid : 0.00s CPU
exxinit : 0.68s CPU ( 2 calls, 0.339 s avg)
vexx : 51.51s CPU ( 10 calls, 5.151 s avg)
exxen2 : 14.88s CPU ( 4 calls, 3.720 s avg)
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.05s CPU 0.07s WALL ( 2 calls)
vexx : 2.46s CPU 3.14s WALL ( 10 calls)
exxenergy : 0.38s CPU 0.47s WALL ( 3 calls)
PWSCF : 5.44s CPU 6.88s WALL
This run was terminated on: 17:40:41 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

347
PW/examples/EXX_example/reference/n.gaupbe.1nlcc.out-80
View File

@ -1,15 +1,15 @@
Program PWSCF v.5.0.2 starts on 26Apr2013 at 18:32:12
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:42: 1
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
@ -19,7 +19,7 @@
Max angular momentum in pseudopotentials (lmaxx) = 3
IMPORTANT: XC functional enforced from input :
Exchange-correlation = GAUPBE ( 1 420 4 0)
Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
EXX-fraction = 0.24
Any further DFT definition will be discarded
Please, verify this is what you really want
@ -34,18 +34,15 @@
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q point setup nkqs = 1
EXX: grid of k+q points same as grid of k-points
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1836 1836 457 83516 83516 10407
Max 1837 1837 460 83521 83521 10408
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
Tot 1837 1837 459
Generating pointlists ...
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
bravais-lattice index = 1
@ -57,10 +54,11 @@
number of Kohn-Sham states= 4
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
convergence threshold = 5.0E-05
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = GAUPBE ( 1 420 4 0)
Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
EXX-fraction = 0.24
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
@ -78,7 +76,7 @@
PseudoPot. # 1 for read from file:
/home/sjoshua/espresso.20130425/PW/examples/EXX_example/Pseudo/NPBE1nlcc.RRKJ3
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/NPBE1nlcc.RRKJ3
MD5 check sum: 8c9de74fd816ad51f11d6d02916f6c56
Pseudo is Norm-conserving + core correction, Zval = 5.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
@ -96,8 +94,7 @@
N 0.200
No symmetry found
(note: 47 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
@ -105,24 +102,17 @@
site n. atom positions (alat units)
1 N tau( 1) = ( 0.0157477 0.0314954 0.0472432 )
number of k points= 2
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.32 Mb ( 5204, 4)
NL pseudopotentials 0.64 Mb ( 5204, 8)
Each V/rho on FFT grid 5.70 Mb ( 186624, 2)
Each G-vector array 0.32 Mb ( 41761)
G-vector shells 0.01 Mb ( 975)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.64 Mb ( 5204, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 22.78 Mb ( 186624, 8)
Estimated max dynamical RAM per process > 66.92Mb
Estimated total allocated dynamical RAM > 267.69Mb
Generating pointlists ...
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000076 0.000000
@ -133,7 +123,9 @@
negative rho (up, down): 3.083E-05 2.055E-05
Starting wfc are 4 randomized atomic wfcs
total cpu time spent up to now is 1.3 secs
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 26.4 Mb
Self-consistent Calculation
@ -147,42 +139,29 @@
Davidson diagonalization with overlap
ethr = 9.95E-04, avg # of iterations = 1.0
negative rho (up, down): 2.242E-06 5.816E-06
Magnetic moment per site:
atom: 1 charge: 4.9950 magn: 2.3967 constr: 0.0000
negative rho (up, down): 2.150E-06 5.804E-06
total cpu time spent up to now is 2.6 secs
total cpu time spent up to now is 1.4 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-18.8118 -7.2740 -7.2729 -7.2724
-18.8117 -7.2739 -7.2729 -7.2724
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-17.2469 -5.8696 -5.8681 -5.8663
-17.2469 -5.8696 -5.8682 -5.8667
highest occupied level (ev): -7.2724
highest occupied, lowest unoccupied level (ev): -7.2724 -5.8696
! total energy = -21.04687440 Ry
Harris-Foulkes estimate = -20.95215873 Ry
estimated scf accuracy < 0.05056005 Ry
The total energy is the sum of the following terms:
one-electron contribution = -19.38647481 Ry
hartree contribution = 10.60227099 Ry
xc contribution = -6.29651661 Ry
ewald contribution = -5.91103642 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.05511755 Ry
total energy = -21.04685472 Ry
Harris-Foulkes estimate = -20.95215104 Ry
estimated scf accuracy < 0.05055046 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
@ -191,42 +170,29 @@
Davidson diagonalization with overlap
ethr = 1.01E-03, avg # of iterations = 1.0
negative rho (up, down): 1.901E-09 4.399E-07
Magnetic moment per site:
atom: 1 charge: 4.9962 magn: 3.0265 constr: 0.0000
negative rho (up, down): 1.792E-09 4.248E-07
total cpu time spent up to now is 3.5 secs
total cpu time spent up to now is 1.8 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-19.5221 -7.9546 -7.9531 -7.9518
-19.5255 -7.9579 -7.9563 -7.9548
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-15.8542 -4.6030 -4.6000 -4.5969
-15.8577 -4.6066 -4.6032 -4.6004
highest occupied level (ev): -7.9518
highest occupied, lowest unoccupied level (ev): -7.9548 -4.6066
! total energy = -21.05949772 Ry
Harris-Foulkes estimate = -21.04866961 Ry
estimated scf accuracy < 0.00700145 Ry
The total energy is the sum of the following terms:
one-electron contribution = -19.48683452 Ry
hartree contribution = 10.78239056 Ry
xc contribution = -6.44297006 Ry
ewald contribution = -5.91103642 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.00104729 Ry
total energy = -21.05948788 Ry
Harris-Foulkes estimate = -21.04866564 Ry
estimated scf accuracy < 0.00699525 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
@ -235,54 +201,41 @@
Davidson diagonalization with overlap
ethr = 1.40E-04, avg # of iterations = 1.5
negative rho (up, down): 3.393E-10 4.277E-08
Magnetic moment per site:
atom: 1 charge: 4.9962 magn: 3.0087 constr: 0.0000
negative rho (up, down): 3.474E-10 4.228E-08
total cpu time spent up to now is 4.5 secs
total cpu time spent up to now is 2.3 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-19.4380 -7.8711 -7.8696 -7.8681
-19.4398 -7.8728 -7.8714 -7.8699
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-14.7182 -3.6071 -3.6044 -3.6008
-14.7211 -3.6097 -3.6071 -3.6032
highest occupied level (ev): -7.8681
highest occupied, lowest unoccupied level (ev): -7.8699 -3.6097
! total energy = -21.05997180 Ry
Harris-Foulkes estimate = -21.06006256 Ry
estimated scf accuracy < 0.00014595 Ry
The total energy is the sum of the following terms:
one-electron contribution = -19.44549827 Ry
hartree contribution = 10.74740655 Ry
xc contribution = -6.43115483 Ry
ewald contribution = -5.91103642 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.01968883 Ry
total energy = -21.05997047 Ry
Harris-Foulkes estimate = -21.06006058 Ry
estimated scf accuracy < 0.00014214 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.92E-06, avg # of iterations = 2.0
ethr = 2.84E-06, avg # of iterations = 2.0
Magnetic moment per site:
atom: 1 charge: 4.9964 magn: 2.9970 constr: 0.0000
total cpu time spent up to now is 5.6 secs
total cpu time spent up to now is 2.8 secs
End of self-consistent calculation
@ -291,92 +244,71 @@
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-19.5214 -7.9509 -7.9494 -7.9480
-19.5226 -7.9519 -7.9506 -7.9491
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-14.8173 -3.6986 -3.6955 -3.6920
-14.8187 -3.6997 -3.6968 -3.6932
highest occupied level (ev): -7.9480
highest occupied, lowest unoccupied level (ev): -7.9491 -3.6997
! total energy = -21.05998818 Ry
Harris-Foulkes estimate = -21.06000694 Ry
estimated scf accuracy < 0.00000376 Ry
The total energy is the sum of the following terms:
one-electron contribution = -19.46809165 Ry
hartree contribution = 10.75124530 Ry
xc contribution = -6.43210541 Ry
ewald contribution = -5.91103642 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
! total energy = -21.05998810 Ry
Harris-Foulkes estimate = -21.06000723 Ry
estimated scf accuracy < 0.00000436 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
convergence has been achieved in 4 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 6.9 secs
total cpu time spent up to now is 3.4 secs
per-process dynamical memory: 30.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.92E-06, avg # of iterations = 3.5
Magnetic moment per site:
atom: 1 charge: 4.9974 magn: 2.9978 constr: 0.0000
ethr = 2.84E-06, avg # of iterations = 3.5
total cpu time spent up to now is 12.2 secs
total cpu time spent up to now is 5.0 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-22.9122 -10.2106 -10.2093 -10.2081
-22.9109 -10.2093 -10.2081 -10.2069
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-16.9430 -2.8695 -2.8678 -2.8664
-16.9419 -2.8684 -2.8667 -2.8653
highest occupied level (ev): -10.2081
highest occupied, lowest unoccupied level (ev): -10.2069 -2.8684
! total energy = -20.94724489 Ry
Harris-Foulkes estimate = -20.94839565 Ry
estimated scf accuracy < 0.00054808 Ry
The total energy is the sum of the following terms:
one-electron contribution = -21.19907126 Ry
hartree contribution = 10.85022005 Ry
xc contribution = -5.53092291 Ry
ewald contribution = -5.91103642 Ry
- averaged Fock potential = 1.63048735 Ry
+ Fock energy = -0.81149374 Ry
scf correction = 0.03207191 Ry
total energy = -20.94724740 Ry
Harris-Foulkes estimate = -20.94839105 Ry
estimated scf accuracy < 0.00054119 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.10E-05, avg # of iterations = 2.0
ethr = 1.08E-05, avg # of iterations = 2.0
Magnetic moment per site:
atom: 1 charge: 4.9976 magn: 2.9980 constr: 0.0000
total cpu time spent up to now is 16.4 secs
total cpu time spent up to now is 6.2 secs
End of self-consistent calculation
@ -385,55 +317,54 @@
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-22.6611 -9.9677 -9.9664 -9.9653
-22.6613 -9.9679 -9.9667 -9.9655
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-16.6885 -2.6593 -2.6580 -2.6565
-16.6888 -2.6595 -2.6582 -2.6567
highest occupied level (ev): -9.9653
highest occupied, lowest unoccupied level (ev): -9.9655 -2.6595
! total energy = -20.94722210 Ry
Harris-Foulkes estimate = -20.94740050 Ry
estimated scf accuracy < 0.00004893 Ry
The total energy is the sum of the following terms:
one-electron contribution = -21.15143361 Ry
hartree contribution = 10.82667896 Ry
xc contribution = -5.52292477 Ry
ewald contribution = -5.91103642 Ry
- averaged Fock potential = 1.62812241 Ry
+ Fock energy = -0.81149374 Ry
! total energy = -20.94722214 Ry
Harris-Foulkes estimate = -20.94740089 Ry
estimated scf accuracy < 0.00004841 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
convergence has been achieved in 2 iterations
est. exchange err (dexx) = 0.00008305 Ry
total energy = -20.94730494 Ry
Harris-Foulkes estimate = -20.94748368 Ry
est. exchange err (dexx) = 0.00008279 Ry
- averaged Fock potential = 1.62814740 Ry
+ Fock energy = -0.81671633 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 16.9 secs
total cpu time spent up to now is 6.5 secs
per-process dynamical memory: 33.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.10E-05, avg # of iterations = 1.0
ethr = 1.08E-05, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.57E-07, avg # of iterations = 1.0
ethr = 5.50E-07, avg # of iterations = 1.0
Magnetic moment per site:
atom: 1 charge: 4.9977 magn: 2.9981 constr: 0.0000
total cpu time spent up to now is 22.1 secs
total cpu time spent up to now is 8.0 secs
End of self-consistent calculation
@ -442,90 +373,94 @@
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-22.7164 -10.0436 -10.0425 -10.0413
-22.7161 -10.0433 -10.0422 -10.0410
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-16.7617 -2.7041 -2.7028 -2.7015
-16.7614 -2.7038 -2.7025 -2.7012
highest occupied level (ev): -10.0413
highest occupied, lowest unoccupied level (ev): -10.0410 -2.7038
! total energy = -20.94718992 Ry
Harris-Foulkes estimate = -20.94734323 Ry
estimated scf accuracy < 0.00003005 Ry
The total energy is the sum of the following terms:
one-electron contribution = -21.17871227 Ry
hartree contribution = 10.85666638 Ry
xc contribution = -5.53081933 Ry
ewald contribution = -5.91103642 Ry
- averaged Fock potential = 1.63466171 Ry
+ Fock energy = -0.81671172 Ry
! total energy = -20.94719023 Ry
Harris-Foulkes estimate = -20.94734258 Ry
estimated scf accuracy < 0.00002964 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
convergence has been achieved in 1 iterations
est. exchange err (dexx) = 0.00000454 Ry
End of self-consistent calculation
!! total energy = -20.94719472 Ry
Harris-Foulkes estimate = -20.94734707 Ry
est. exchange err (dexx) = 0.00000448 Ry
- averaged Fock potential = 1.63466386 Ry
+ Fock energy = -0.81795201 Ry
Forces acting on atoms (Ry/au):
EXX self-consistency reached
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000083
Total force = 0.000000 Total SCF correction = 0.000089
Writing output data file n.save
init_run : 1.14s CPU 1.23s WALL ( 1 calls)
electrons : 16.92s CPU 18.99s WALL ( 3 calls)
forces : 0.78s CPU 0.85s WALL ( 1 calls)
init_run : 0.57s CPU 0.70s WALL ( 1 calls)
electrons : 5.43s CPU 6.54s WALL ( 3 calls)
forces : 0.43s CPU 0.48s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.07s CPU 0.09s WALL ( 1 calls)
potinit : 0.67s CPU 0.72s WALL ( 1 calls)
wfcinit : 0.02s CPU 0.05s WALL ( 1 calls)
potinit : 0.36s CPU 0.41s WALL ( 1 calls)
Called by electrons:
c_bands : 10.01s CPU 11.38s WALL ( 9 calls)
sum_band : 0.99s CPU 1.10s WALL ( 9 calls)
v_of_rho : 5.53s CPU 5.95s WALL ( 9 calls)
mix_rho : 0.23s CPU 0.29s WALL ( 9 calls)
c_bands : 2.76s CPU 3.38s WALL ( 9 calls)
sum_band : 0.35s CPU 0.41s WALL ( 9 calls)
v_of_rho : 2.75s CPU 3.16s WALL ( 9 calls)
mix_rho : 0.08s CPU 0.10s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.08s WALL ( 40 calls)
regterg : 9.93s CPU 11.29s WALL ( 18 calls)
init_us_2 : 0.03s CPU 0.04s WALL ( 50 calls)
regterg : 2.74s CPU 3.35s WALL ( 18 calls)
Called by sum_band:
Called by *egterg:
h_psi : 9.87s CPU 11.21s WALL ( 48 calls)
g_psi : 0.02s CPU 0.02s WALL ( 28 calls)
h_psi : 2.70s CPU 3.32s WALL ( 48 calls)
g_psi : 0.00s CPU 0.00s WALL ( 28 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 38 calls)
Called by h_psi:
add_vuspsi : 0.02s CPU 0.02s WALL ( 48 calls)
h_psi:pot : 0.54s CPU 0.67s WALL ( 48 calls)
h_psi:calbec : 0.01s CPU 0.02s WALL ( 48 calls)
vloc_psi : 0.53s CPU 0.64s WALL ( 48 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 48 calls)
General routines
calbec : 0.05s CPU 0.05s WALL ( 56 calls)
fft : 2.97s CPU 3.27s WALL ( 202 calls)
fftw : 1.84s CPU 2.15s WALL ( 228 calls)
calbec : 0.03s CPU 0.03s WALL ( 66 calls)
fft : 0.97s CPU 1.28s WALL ( 202 calls)
fftw : 0.58s CPU 0.67s WALL ( 228 calls)
fftc : 1.49s CPU 1.91s WALL ( 315 calls)
fftcw : 0.46s CPU 0.61s WALL ( 164 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 5.59s CPU 6.80s WALL ( 1014 calls)
fft_scatter : 1.79s CPU 2.60s WALL ( 909 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.50s CPU 0.55s WALL ( 3 calls)
vexx : 8.10s CPU 9.18s WALL ( 23 calls)
exxen2 : 2.13s CPU 2.40s WALL ( 6 calls)
PWSCF : 21.21s CPU 23.70s WALL
exxinit : 0.07s CPU 0.09s WALL ( 3 calls)
vexx : 2.16s CPU 2.65s WALL ( 23 calls)
exxenergy : 0.42s CPU 0.53s WALL ( 5 calls)
This run was terminated on: 18:32:36 26Apr2013
PWSCF : 7.40s CPU 8.87s WALL
This run was terminated on: 17:42:10 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

333
PW/examples/EXX_example/reference/n.hse.1nlcc.out-80
View File

@ -1,44 +1,47 @@
Program PWSCF v.4.3.2 starts on 21Nov2011 at 17:55:54
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:41: 6
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
EXPERIMENTAL VERSION WITH EXACT EXCHANGE
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Reading input from stdin
IMPORTANT: XC functional enforced from input :
Exchange-correlation = HSE ( 1 412 4 0)
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
gamma-point specific algorithms are used
Message from routine setup :
BEWARE: nonlinear core correction is not consistent with hybrid XC
Message from routine setup:
the system is metallic, specify occupations
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q points same as grid of k-points
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
Tot 1837 1837 459
@ -51,10 +54,11 @@
number of Kohn-Sham states= 4
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
convergence threshold = 5.0E-05
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = HSE ( 1 412 4 0)
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
@ -72,7 +76,7 @@
PseudoPot. # 1 for read from file:
/scratch/dalcorso_sissa/trunk/espresso/examples/EXX_example/Pseudo/NPBE1nlcc.RRKJ3
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/NPBE1nlcc.RRKJ3
MD5 check sum: 8c9de74fd816ad51f11d6d02916f6c56
Pseudo is Norm-conserving + core correction, Zval = 5.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
@ -90,8 +94,7 @@
N 0.200
No symmetry found
(note: 47 additional sym.ops. were found but ignored
their fractional transations are incommensurate with FFT grid)
Cartesian axes
@ -99,24 +102,17 @@
site n. atom positions (alat units)
1 N tau( 1) = ( 0.0157477 0.0314954 0.0472432 )
number of k points= 2
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.64 Mb ( 10408, 4)
NL pseudopotentials 1.27 Mb ( 10408, 8)
Each V/rho on FFT grid 11.39 Mb ( 373248, 2)
Each G-vector array 0.64 Mb ( 83519)
G-vector shells 0.01 Mb ( 975)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.27 Mb ( 10408, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 45.56 Mb ( 373248, 8)
Estimated max dynamical RAM per process > 66.92Mb
Estimated total allocated dynamical RAM > 267.69Mb
Generating pointlists ...
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000076 0.000000
@ -124,12 +120,12 @@
starting charge 4.99999, renormalised to 5.00000
negative rho (up, down): 0.308E-04 0.206E-04
Starting wfc are 4 atomic wfcs
negative rho (up, down): 3.083E-05 2.055E-05
Starting wfc are 4 randomized atomic wfcs
total cpu time spent up to now is 1.4 secs
total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 83.7 Mb
per-process dynamical memory: 26.5 Mb
Self-consistent Calculation
@ -137,37 +133,35 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
negative rho (up, down): 0.242E-05 0.587E-05
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
total cpu time spent up to now is 2.8 secs
Davidson diagonalization with overlap
ethr = 9.95E-04, avg # of iterations = 1.0
negative rho (up, down): 2.150E-06 5.804E-06
total cpu time spent up to now is 1.4 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-18.8118 -7.2739 -7.2728 -7.2723
-18.8117 -7.2739 -7.2729 -7.2724
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-17.2469 -5.8689 -5.8676 -5.8659
-17.2469 -5.8696 -5.8682 -5.8667
! total energy = -21.04676070 Ry
Harris-Foulkes estimate = -20.95213962 Ry
estimated scf accuracy < 0.05041183 Ry
highest occupied, lowest unoccupied level (ev): -7.2724 -5.8696
The total energy is the sum of the following terms:
one-electron contribution = -19.37942366 Ry
hartree contribution = 10.59558397 Ry
xc contribution = -6.29470170 Ry
ewald contribution = -5.91103642 Ry
- averaged Fock potential = -0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.05718288 Ry
total energy = -21.04685472 Ry
Harris-Foulkes estimate = -20.95215104 Ry
estimated scf accuracy < 0.05055046 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
@ -176,85 +170,72 @@
Davidson diagonalization with overlap
ethr = 1.01E-03, avg # of iterations = 1.0
negative rho (up, down): 0.134E-08 0.381E-06
negative rho (up, down): 1.792E-09 4.248E-07
total cpu time spent up to now is 4.2 secs
total cpu time spent up to now is 1.9 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-19.5389 -7.9707 -7.9692 -7.9678
-19.5255 -7.9579 -7.9563 -7.9548
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-15.8722 -4.6197 -4.6166 -4.6135
-15.8577 -4.6066 -4.6032 -4.6004
! total energy = -21.05948994 Ry
Harris-Foulkes estimate = -21.04869415 Ry
estimated scf accuracy < 0.00717570 Ry
highest occupied, lowest unoccupied level (ev): -7.9548 -4.6066
The total energy is the sum of the following terms:
one-electron contribution = -19.49061307 Ry
hartree contribution = 10.78764836 Ry
xc contribution = -6.44411370 Ry
ewald contribution = -5.91103642 Ry
- averaged Fock potential = -0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.00137511 Ry
total energy = -21.05948788 Ry
Harris-Foulkes estimate = -21.04866564 Ry
estimated scf accuracy < 0.00699525 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.44E-04, avg # of iterations = 1.5
ethr = 1.40E-04, avg # of iterations = 1.5
negative rho (up, down): 0.316E-09 0.442E-07
negative rho (up, down): 3.474E-10 4.228E-08
total cpu time spent up to now is 5.7 secs
total cpu time spent up to now is 2.3 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-19.4238 -7.8573 -7.8558 -7.8544
-19.4398 -7.8728 -7.8714 -7.8699
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-14.7066 -3.5974 -3.5945 -3.5908
-14.7211 -3.6097 -3.6071 -3.6032
! total energy = -21.05997336 Ry
Harris-Foulkes estimate = -21.06008118 Ry
estimated scf accuracy < 0.00017041 Ry
highest occupied, lowest unoccupied level (ev): -7.8699 -3.6097
The total energy is the sum of the following terms:
one-electron contribution = -19.44501930 Ry
hartree contribution = 10.74974305 Ry
xc contribution = -6.43185951 Ry
ewald contribution = -5.91103642 Ry
- averaged Fock potential = -0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.02180118 Ry
total energy = -21.05997047 Ry
Harris-Foulkes estimate = -21.06006058 Ry
estimated scf accuracy < 0.00014214 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.41E-06, avg # of iterations = 2.0
ethr = 2.84E-06, avg # of iterations = 2.0
total cpu time spent up to now is 7.0 secs
Magnetic moment per site:
atom: 1 charge: 4.9964 magn: 2.9970 constr: 0.0000
total cpu time spent up to now is 2.8 secs
End of self-consistent calculation
@ -263,61 +244,71 @@
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-19.5158 -7.9454 -7.9440 -7.9425
-19.5226 -7.9519 -7.9506 -7.9491
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-14.8107 -3.6930 -3.6899 -3.6864
-14.8187 -3.6997 -3.6968 -3.6932
highest occupied, lowest unoccupied level (ev): -7.9491 -3.6997
! total energy = -21.05998810 Ry
Harris-Foulkes estimate = -21.06000723 Ry
estimated scf accuracy < 0.00000436 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
convergence has been achieved in 4 iterations
EXX: now go back to refine exchange calculation
-1.9627311187737080
total cpu time spent up to now is 3.5 secs
per-process dynamical memory: 30.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.41E-06, avg # of iterations = 3.5
ethr = 2.84E-06, avg # of iterations = 3.5
total cpu time spent up to now is 14.6 secs
total cpu time spent up to now is 5.2 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-22.3494 -9.4641 -9.4627 -9.4615
-22.3429 -9.4576 -9.4563 -9.4550
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-16.0184 -2.4095 -2.4065 -2.4049
-16.0113 -2.4036 -2.4007 -2.3991
! total energy = -20.68288260 Ry
Harris-Foulkes estimate = -20.68291332 Ry
estimated scf accuracy < 0.00014127 Ry
highest occupied, lowest unoccupied level (ev): -9.4550 -2.4036
The total energy is the sum of the following terms:
one-electron contribution = -21.45007510 Ry
hartree contribution = 10.76446039 Ry
xc contribution = -5.07350824 Ry
ewald contribution = -5.91103642 Ry
- averaged Fock potential = 1.96560286 Ry
+ Fock energy = -0.98136556 Ry
scf correction = 0.00591122 Ry
total energy = -20.68288249 Ry
Harris-Foulkes estimate = -20.68291563 Ry
estimated scf accuracy < 0.00014427 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.83E-06, avg # of iterations = 1.0
ethr = 2.89E-06, avg # of iterations = 1.0
total cpu time spent up to now is 18.0 secs
Magnetic moment per site:
atom: 1 charge: 4.9972 magn: 2.9977 constr: 0.0000
total cpu time spent up to now is 6.2 secs
End of self-consistent calculation
@ -326,47 +317,54 @@
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-22.3119 -9.4300 -9.4286 -9.4272
-22.3139 -9.4315 -9.4301 -9.4288
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-15.9736 -2.3727 -2.3699 -2.3684
-1.9627311187737080 -1.9656916802639135 -1.9687942314903133
est. exchange err (dexx) = 0.00007099 Ry
-15.9748 -2.3735 -2.3707 -2.3692
! total energy = -20.68295809 Ry
Harris-Foulkes estimate = -20.68295525 Ry
estimated scf accuracy < 0.00001007 Ry
highest occupied, lowest unoccupied level (ev): -9.4288 -2.3735
The total energy is the sum of the following terms:
one-electron contribution = -21.45114463 Ry
hartree contribution = 10.77265441 Ry
xc contribution = -5.07472603 Ry
ewald contribution = -5.91103642 Ry
- averaged Fock potential = 1.96569168 Ry
+ Fock energy = -0.98439712 Ry
! total energy = -20.68288771 Ry
Harris-Foulkes estimate = -20.68288492 Ry
estimated scf accuracy < 0.00000993 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
NOW GO BACK TO REFINE HYBRID CALCULATION
convergence has been achieved in 2 iterations
total energy = -20.68295783 Ry
Harris-Foulkes estimate = -20.68295504 Ry
est. exchange err (dexx) = 0.00007012 Ry
- averaged Fock potential = 1.96595587 Ry
+ Fock energy = -0.98444586 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 6.5 secs
per-process dynamical memory: 33.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.83E-06, avg # of iterations = 1.0
ethr = 2.89E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.09E-09, avg # of iterations = 2.0
ethr = 6.74E-09, avg # of iterations = 2.0
total cpu time spent up to now is 24.1 secs
Magnetic moment per site:
atom: 1 charge: 4.9972 magn: 2.9977 constr: 0.0000
total cpu time spent up to now is 8.3 secs
End of self-consistent calculation
@ -375,87 +373,94 @@
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-22.3121 -9.4197 -9.4184 -9.4170
-22.3106 -9.4184 -9.4170 -9.4157
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-15.9473 -2.3538 -2.3511 -2.3496
-1.9687942314903133 -1.9691183125646821 -1.9694430117356339
est. exchange err (dexx) = 0.00000031 Ry
-15.9456 -2.3525 -2.3498 -2.3483
! total energy = -20.68296107 Ry
Harris-Foulkes estimate = -20.68296208 Ry
estimated scf accuracy < 0.00000043 Ry
highest occupied, lowest unoccupied level (ev): -9.4157 -2.3525
The total energy is the sum of the following terms:
one-electron contribution = -21.45683377 Ry
hartree contribution = 10.77593808 Ry
xc contribution = -5.07542578 Ry
ewald contribution = -5.91103642 Ry
- averaged Fock potential = 1.96911831 Ry
+ Fock energy = -0.98472151 Ry
! total energy = -20.68296076 Ry
Harris-Foulkes estimate = -20.68296156 Ry
estimated scf accuracy < 0.00000035 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
!! total energy = -20.68296104 Ry
Harris-Foulkes estimate = -20.68296184 Ry
est. exchange err (dexx) = 0.00000028 Ry
- averaged Fock potential = 1.96914107 Ry
+ Fock energy = -0.98469549 Ry
EXX self-consistency reached
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000010
Total force = 0.000000 Total SCF correction = 0.000048
Writing output data file n.save
init_run : 1.39s CPU 1.42s WALL ( 1 calls)
electrons : 22.27s CPU 23.08s WALL ( 1 calls)
forces : 1.60s CPU 1.62s WALL ( 1 calls)
init_run : 0.61s CPU 0.72s WALL ( 1 calls)
electrons : 5.50s CPU 6.72s WALL ( 3 calls)
forces : 0.54s CPU 0.60s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.10s CPU 0.10s WALL ( 1 calls)
potinit : 1.00s CPU 1.03s WALL ( 1 calls)
wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
potinit : 0.38s CPU 0.43s WALL ( 1 calls)
Called by electrons:
c_bands : 8.91s CPU 9.08s WALL ( 8 calls)
sum_band : 0.84s CPU 0.85s WALL ( 8 calls)
v_of_rho : 10.50s CPU 10.62s WALL ( 9 calls)
mix_rho : 0.18s CPU 0.20s WALL ( 8 calls)
c_bands : 2.56s CPU 3.31s WALL ( 9 calls)
sum_band : 0.32s CPU 0.37s WALL ( 9 calls)
v_of_rho : 3.14s CPU 3.53s WALL ( 9 calls)
mix_rho : 0.08s CPU 0.11s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.10s CPU 0.10s WALL ( 36 calls)
regterg : 8.82s CPU 8.97s WALL ( 16 calls)
init_us_2 : 0.05s CPU 0.04s WALL ( 50 calls)
regterg : 2.52s CPU 3.27s WALL ( 18 calls)
Called by sum_band:
Called by *egterg:
h_psi : 8.77s CPU 8.92s WALL ( 44 calls)
g_psi : 0.01s CPU 0.01s WALL ( 26 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 36 calls)
h_psi : 2.52s CPU 3.24s WALL ( 48 calls)
g_psi : 0.00s CPU 0.00s WALL ( 28 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 38 calls)
Called by h_psi:
add_vuspsi : 0.04s CPU 0.03s WALL ( 44 calls)
h_psi:pot : 0.56s CPU 0.70s WALL ( 48 calls)
h_psi:calbec : 0.02s CPU 0.03s WALL ( 48 calls)
vloc_psi : 0.52s CPU 0.65s WALL ( 48 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 48 calls)
General routines
calbec : 0.03s CPU 0.04s WALL ( 52 calls)
fft : 2.39s CPU 2.40s WALL ( 198 calls)
ffts : 4.07s CPU 4.08s WALL ( 336 calls)
fftw : 4.03s CPU 4.04s WALL ( 442 calls)
davcio : 0.00s CPU 0.03s WALL ( 70 calls)
calbec : 0.03s CPU 0.04s WALL ( 66 calls)
fft : 0.91s CPU 1.22s WALL ( 202 calls)
fftw : 0.55s CPU 0.68s WALL ( 226 calls)
fftc : 1.38s CPU 1.91s WALL ( 309 calls)
fftcw : 0.40s CPU 0.52s WALL ( 160 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 1.57s CPU 2.41s WALL ( 897 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.24s CPU 0.26s WALL ( 3 calls)
vexx : 6.93s CPU 7.07s WALL ( 23 calls)
exxen2 : 2.31s CPU 2.33s WALL ( 6 calls)
exxinit : 0.08s CPU 0.09s WALL ( 3 calls)
vexx : 1.96s CPU 2.54s WALL ( 23 calls)
exxenergy : 0.41s CPU 0.52s WALL ( 5 calls)
PWSCF : 25.34s CPU 26.44s WALL
PWSCF : 7.68s CPU 9.27s WALL
This run was terminated on: 17:56:20 21Nov2011
This run was terminated on: 17:41:16 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

498
PW/examples/EXX_example/reference/n.pbe0.1nlcc.out-80
View File

@ -1,129 +1,52 @@
Program PWSCF v.4.1CVS starts ...
Today is 6Mar2009 at 23: 1:23
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:40:13
!!! EXPERIMENTAL VERSION WITH EXX STUFF !!!
!!! DO NOT USE IT FOR ANY PRODUCTION RUN !!!
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Current dimensions of program pwscf are:
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
!!! XC functional enforced from input :
Exchange-correlation = PBE0 (6484)
!!! Any further DFT definition will be discarded
!!! Please, verify this is what you really want !
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
gamma-point specific algorithms are used
tcpu = 0.1 self-consistency for image 0
Message from routine setup :
BEWARE: nonlinear core correction is not consistent with hybrid XC
Message from routine setup:
the system is metallic, specify occupations
warning: symmetry operation # 2 not allowed. fractional translation:
-0.0314954 -0.0629909 0.0000000 in crystal coordinates
warning: symmetry operation # 3 not allowed. fractional translation:
-0.0314954 0.0000000 -0.0944863 in crystal coordinates
warning: symmetry operation # 4 not allowed. fractional translation:
0.0000000 -0.0629909 -0.0944863 in crystal coordinates
warning: symmetry operation # 5 not allowed. fractional translation:
0.0157477 -0.0157477 -0.0944863 in crystal coordinates
warning: symmetry operation # 6 not allowed. fractional translation:
-0.0472432 -0.0472432 -0.0944863 in crystal coordinates
warning: symmetry operation # 7 not allowed. fractional translation:
0.0157477 -0.0472432 0.0000000 in crystal coordinates
warning: symmetry operation # 8 not allowed. fractional translation:
-0.0472432 -0.0157477 0.0000000 in crystal coordinates
warning: symmetry operation # 9 not allowed. fractional translation:
0.0314954 -0.0629909 -0.0314954 in crystal coordinates
warning: symmetry operation # 10 not allowed. fractional translation:
-0.0629909 -0.0629909 -0.0629909 in crystal coordinates
warning: symmetry operation # 11 not allowed. fractional translation:
0.0314954 0.0000000 -0.0629909 in crystal coordinates
warning: symmetry operation # 12 not allowed. fractional translation:
-0.0629909 0.0000000 -0.0314954 in crystal coordinates
warning: symmetry operation # 13 not allowed. fractional translation:
-0.0314954 0.0157477 -0.0157477 in crystal coordinates
warning: symmetry operation # 14 not allowed. fractional translation:
-0.0314954 -0.0787386 -0.0787386 in crystal coordinates
warning: symmetry operation # 15 not allowed. fractional translation:
0.0000000 0.0157477 -0.0787386 in crystal coordinates
warning: symmetry operation # 16 not allowed. fractional translation:
0.0000000 -0.0787386 -0.0157477 in crystal coordinates
warning: symmetry operation # 17 not allowed. fractional translation:
0.0157477 0.0157477 -0.0314954 in crystal coordinates
warning: symmetry operation # 18 not allowed. fractional translation:
-0.0472432 0.0157477 -0.0629909 in crystal coordinates
warning: symmetry operation # 19 not allowed. fractional translation:
0.0157477 -0.0787386 -0.0629909 in crystal coordinates
warning: symmetry operation # 20 not allowed. fractional translation:
-0.0472432 -0.0787386 -0.0314954 in crystal coordinates
warning: symmetry operation # 21 not allowed. fractional translation:
0.0314954 -0.0157477 -0.0157477 in crystal coordinates
warning: symmetry operation # 22 not allowed. fractional translation:
0.0314954 -0.0472432 -0.0787386 in crystal coordinates
warning: symmetry operation # 23 not allowed. fractional translation:
-0.0629909 -0.0472432 -0.0157477 in crystal coordinates
warning: symmetry operation # 24 not allowed. fractional translation:
-0.0629909 -0.0157477 -0.0787386 in crystal coordinates
warning: symmetry operation # 25 not allowed. fractional translation:
-0.0314954 -0.0629909 -0.0944863 in crystal coordinates
warning: symmetry operation # 26 not allowed. fractional translation:
0.0000000 0.0000000 -0.0944863 in crystal coordinates
warning: symmetry operation # 27 not allowed. fractional translation:
0.0000000 -0.0629909 0.0000000 in crystal coordinates
warning: symmetry operation # 28 not allowed. fractional translation:
-0.0314954 0.0000000 0.0000000 in crystal coordinates
warning: symmetry operation # 29 not allowed. fractional translation:
-0.0472432 -0.0472432 0.0000000 in crystal coordinates
warning: symmetry operation # 30 not allowed. fractional translation:
0.0157477 -0.0157477 0.0000000 in crystal coordinates
warning: symmetry operation # 31 not allowed. fractional translation:
-0.0472432 -0.0157477 -0.0944863 in crystal coordinates
warning: symmetry operation # 32 not allowed. fractional translation:
0.0157477 -0.0472432 -0.0944863 in crystal coordinates
warning: symmetry operation # 33 not allowed. fractional translation:
-0.0629909 0.0000000 -0.0629909 in crystal coordinates
warning: symmetry operation # 34 not allowed. fractional translation:
0.0314954 0.0000000 -0.0314954 in crystal coordinates
warning: symmetry operation # 35 not allowed. fractional translation:
-0.0629909 -0.0629909 -0.0314954 in crystal coordinates
warning: symmetry operation # 36 not allowed. fractional translation:
0.0314954 -0.0629909 -0.0629909 in crystal coordinates
warning: symmetry operation # 37 not allowed. fractional translation:
0.0000000 -0.0787386 -0.0787386 in crystal coordinates
warning: symmetry operation # 38 not allowed. fractional translation:
0.0000000 0.0157477 -0.0157477 in crystal coordinates
warning: symmetry operation # 39 not allowed. fractional translation:
-0.0314954 -0.0787386 -0.0157477 in crystal coordinates
warning: symmetry operation # 40 not allowed. fractional translation:
-0.0314954 0.0157477 -0.0787386 in crystal coordinates
warning: symmetry operation # 41 not allowed. fractional translation:
-0.0472432 -0.0787386 -0.0629909 in crystal coordinates
warning: symmetry operation # 42 not allowed. fractional translation:
0.0157477 -0.0787386 -0.0314954 in crystal coordinates
warning: symmetry operation # 43 not allowed. fractional translation:
-0.0472432 0.0157477 -0.0314954 in crystal coordinates
warning: symmetry operation # 44 not allowed. fractional translation:
0.0157477 0.0157477 -0.0629909 in crystal coordinates
warning: symmetry operation # 45 not allowed. fractional translation:
-0.0629909 -0.0472432 -0.0787386 in crystal coordinates
warning: symmetry operation # 46 not allowed. fractional translation:
-0.0629909 -0.0157477 -0.0157477 in crystal coordinates
warning: symmetry operation # 47 not allowed. fractional translation:
0.0314954 -0.0157477 -0.0787386 in crystal coordinates
warning: symmetry operation # 48 not allowed. fractional translation:
0.0314954 -0.0472432 -0.0157477 in crystal coordinates
EXX : q-grid dimensions are 1 1 1
EXX : q->0 dealt with 8/7 -1/7 trick
EXX GRID CHECK SUCCESSFUL
EXX GRID CHECK SUCCESSFUL
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q points same as grid of k-points
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
bravais-lattice index = 1
lattice parameter (a_0) = 12.0000 a.u.
lattice parameter (alat) = 12.0000 a.u.
unit-cell volume = 1728.0000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
@ -131,26 +54,30 @@
number of Kohn-Sham states= 4
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
convergence threshold = 5.0E-05
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE0 (6484)
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for read from file NPBE1nlcc.RRKJ3
PseudoPot. # 1 for read from file:
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/NPBE1nlcc.RRKJ3
MD5 check sum: 8c9de74fd816ad51f11d6d02916f6c56
Pseudo is Norm-conserving + core correction, Zval = 5.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
Using radial grid of 1085 points, 4 beta functions with:
@ -166,31 +93,26 @@
atomic species magnetization
N 0.200
No symmetry!
No symmetry found
Cartesian axes
site n. atom positions (a_0 units)
1 N tau( 1) = ( 0.0157477 0.0314954 0.0472432 )
site n. atom positions (alat units)
1 N tau( 1) = ( 0.0157477 0.0314954 0.0472432 )
number of k points= 2
cart. coord. in units 2pi/a_0
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
G cutoff = 1167.2200 ( 83519 G-vectors) FFT grid: ( 72, 72, 72)
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.64 Mb ( 10408, 4)
NL pseudopotentials 1.27 Mb ( 10408, 8)
Each V/rho on FFT grid 11.39 Mb ( 373248, 2)
Each G-vector array 0.64 Mb ( 83519)
G-vector shells 0.01 Mb ( 975)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.27 Mb ( 10408, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 45.56 Mb ( 373248, 8)
Estimated max dynamical RAM per process > 66.92Mb
Estimated total allocated dynamical RAM > 267.69Mb
Generating pointlists ...
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000076 0.000000
@ -198,12 +120,12 @@
starting charge 4.99999, renormalised to 5.00000
negative rho (up, down): 0.308E-04 0.206E-04
Starting wfc are 4 atomic wfcs
negative rho (up, down): 3.083E-05 2.055E-05
Starting wfc are 4 randomized atomic wfcs
total cpu time spent up to now is 5.24 secs
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 54.6 Mb
per-process dynamical memory: 26.4 Mb
Self-consistent Calculation
@ -211,37 +133,35 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
negative rho (up, down): 0.242E-05 0.587E-05
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
total cpu time spent up to now is 10.01 secs
Davidson diagonalization with overlap
ethr = 9.95E-04, avg # of iterations = 1.0
negative rho (up, down): 2.150E-06 5.804E-06
total cpu time spent up to now is 1.3 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-18.8118 -7.2739 -7.2728 -7.2723
-18.8117 -7.2739 -7.2729 -7.2724
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-17.2469 -5.8689 -5.8676 -5.8659
-17.2469 -5.8696 -5.8682 -5.8667
! total energy = -21.04676070 Ry
Harris-Foulkes estimate = -20.95213962 Ry
estimated scf accuracy < 0.05041183 Ry
highest occupied, lowest unoccupied level (ev): -7.2724 -5.8696
The total energy is the sum of the following terms:
one-electron contribution = -19.37942366 Ry
hartree contribution = 10.59558397 Ry
xc contribution = -6.29470170 Ry
ewald contribution = -5.91103642 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.05718288 Ry
total energy = -21.04685472 Ry
Harris-Foulkes estimate = -20.95215104 Ry
estimated scf accuracy < 0.05055046 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
@ -250,85 +170,72 @@
Davidson diagonalization with overlap
ethr = 1.01E-03, avg # of iterations = 1.0
negative rho (up, down): 0.134E-08 0.381E-06
negative rho (up, down): 1.792E-09 4.248E-07
total cpu time spent up to now is 14.71 secs
total cpu time spent up to now is 1.8 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-19.5389 -7.9707 -7.9692 -7.9678
-19.5255 -7.9579 -7.9563 -7.9548
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-15.8722 -4.6197 -4.6166 -4.6135
-15.8577 -4.6066 -4.6032 -4.6004
! total energy = -21.05948994 Ry
Harris-Foulkes estimate = -21.04869415 Ry
estimated scf accuracy < 0.00717570 Ry
highest occupied, lowest unoccupied level (ev): -7.9548 -4.6066
The total energy is the sum of the following terms:
one-electron contribution = -19.49061307 Ry
hartree contribution = 10.78764836 Ry
xc contribution = -6.44411370 Ry
ewald contribution = -5.91103642 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.00137511 Ry
total energy = -21.05948788 Ry
Harris-Foulkes estimate = -21.04866564 Ry
estimated scf accuracy < 0.00699525 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.44E-04, avg # of iterations = 1.5
ethr = 1.40E-04, avg # of iterations = 1.5
negative rho (up, down): 0.316E-09 0.442E-07
negative rho (up, down): 3.474E-10 4.228E-08
total cpu time spent up to now is 19.76 secs
total cpu time spent up to now is 2.3 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-19.4238 -7.8573 -7.8558 -7.8544
-19.4398 -7.8728 -7.8714 -7.8699
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-14.7066 -3.5974 -3.5945 -3.5908
-14.7211 -3.6097 -3.6071 -3.6032
! total energy = -21.05997336 Ry
Harris-Foulkes estimate = -21.06008118 Ry
estimated scf accuracy < 0.00017041 Ry
highest occupied, lowest unoccupied level (ev): -7.8699 -3.6097
The total energy is the sum of the following terms:
one-electron contribution = -19.44501930 Ry
hartree contribution = 10.74974305 Ry
xc contribution = -6.43185951 Ry
ewald contribution = -5.91103642 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.02180118 Ry
total energy = -21.05997047 Ry
Harris-Foulkes estimate = -21.06006058 Ry
estimated scf accuracy < 0.00014214 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.41E-06, avg # of iterations = 2.0
ethr = 2.84E-06, avg # of iterations = 2.0
total cpu time spent up to now is 24.66 secs
Magnetic moment per site:
atom: 1 charge: 4.9964 magn: 2.9970 constr: 0.0000
total cpu time spent up to now is 2.7 secs
End of self-consistent calculation
@ -337,65 +244,71 @@
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-19.5158 -7.9454 -7.9440 -7.9425
-19.5226 -7.9519 -7.9506 -7.9491
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-14.8107 -3.6930 -3.6899 -3.6864
1.59576912160573 1.59576912160573
EXX divergence ( 1)= -700.4071 0.1250
exx_div : 0.02s CPU
! EXXALFA SET TO 0.250000000000000
NOW GO BACK TO REFINE HYBRID CALCULATION
-2.26080342112995
-14.8187 -3.6997 -3.6968 -3.6932
highest occupied, lowest unoccupied level (ev): -7.9491 -3.6997
! total energy = -21.05998810 Ry
Harris-Foulkes estimate = -21.06000723 Ry
estimated scf accuracy < 0.00000436 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
convergence has been achieved in 4 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 3.3 secs
per-process dynamical memory: 30.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.41E-06, avg # of iterations = 3.5
ethr = 2.84E-06, avg # of iterations = 3.5
total cpu time spent up to now is 56.68 secs
total cpu time spent up to now is 4.8 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-22.7510 -9.8645 -9.8631 -9.8618
-22.7446 -9.8580 -9.8567 -9.8553
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-16.4288 -2.0185 -2.0171 -2.0146
-16.4217 -2.0127 -2.0113 -2.0089
! total energy = -20.66306421 Ry
Harris-Foulkes estimate = -20.66311698 Ry
estimated scf accuracy < 0.00014449 Ry
highest occupied, lowest unoccupied level (ev): -9.8553 -2.0127
The total energy is the sum of the following terms:
one-electron contribution = -21.73986896 Ry
hartree contribution = 10.75697182 Ry
xc contribution = -4.90296830 Ry
ewald contribution = -5.91103642 Ry
- averaged Fock potential = 2.26283925 Ry
+ Fock energy = -1.13040171 Ry
scf correction = 0.00343594 Ry
total energy = -20.66306365 Ry
Harris-Foulkes estimate = -20.66312055 Ry
estimated scf accuracy < 0.00015060 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.89E-06, avg # of iterations = 1.0
ethr = 3.01E-06, avg # of iterations = 1.0
total cpu time spent up to now is 71.86 secs
Magnetic moment per site:
atom: 1 charge: 4.9971 magn: 2.9976 constr: 0.0000
total cpu time spent up to now is 5.7 secs
End of self-consistent calculation
@ -404,47 +317,54 @@ EXX divergence ( 1)= -700.4071 0.1250
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-22.7332 -9.8490 -9.8475 -9.8462
-22.7348 -9.8502 -9.8488 -9.8475
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-16.4036 -1.9973 -1.9959 -1.9936
-2.26080342112995 -2.26333278222075 -2.26603983094666
dexx = 0.00008884 Ry
-16.4046 -1.9979 -1.9965 -1.9941
! total energy = -20.66315135 Ry
Harris-Foulkes estimate = -20.66315684 Ry
estimated scf accuracy < 0.00000976 Ry
highest occupied, lowest unoccupied level (ev): -9.8475 -1.9979
The total energy is the sum of the following terms:
one-electron contribution = -21.74507778 Ry
hartree contribution = 10.76736313 Ry
xc contribution = -4.90471315 Ry
ewald contribution = -5.91103642 Ry
- averaged Fock potential = 2.26333278 Ry
+ Fock energy = -1.13301992 Ry
! total energy = -20.66306344 Ry
Harris-Foulkes estimate = -20.66306912 Ry
estimated scf accuracy < 0.00000999 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
NOW GO BACK TO REFINE HYBRID CALCULATION
convergence has been achieved in 2 iterations
total energy = -20.66315144 Ry
Harris-Foulkes estimate = -20.66315713 Ry
est. exchange err (dexx) = 0.00008800 Ry
- averaged Fock potential = 2.26361776 Ry
+ Fock energy = -1.13308947 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 6.0 secs
per-process dynamical memory: 33.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.89E-06, avg # of iterations = 1.0
ethr = 3.01E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.19E-08, avg # of iterations = 2.0
ethr = 1.10E-08, avg # of iterations = 2.0
total cpu time spent up to now is 103.01 secs
Magnetic moment per site:
atom: 1 charge: 4.9972 magn: 2.9977 constr: 0.0000
total cpu time spent up to now is 7.7 secs
End of self-consistent calculation
@ -453,81 +373,95 @@ EXX divergence ( 1)= -700.4071 0.1250
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-22.7264 -9.8319 -9.8305 -9.8292
-22.7244 -9.8300 -9.8286 -9.8273
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-16.3713 -1.9739 -1.9727 -1.9702
-2.26603983094666 -2.26636255282187 -2.26668674630826
dexx = 0.00000074 Ry
-16.3690 -1.9721 -1.9709 -1.9684
! total energy = -20.66315677 Ry
Harris-Foulkes estimate = -20.66315908 Ry
estimated scf accuracy < 0.00000061 Ry
highest occupied, lowest unoccupied level (ev): -9.8273 -1.9721
The total energy is the sum of the following terms:
one-electron contribution = -21.75026089 Ry
hartree contribution = 10.77041299 Ry
xc contribution = -4.90529163 Ry
ewald contribution = -5.91103642 Ry
- averaged Fock potential = 2.26636255 Ry
+ Fock energy = -1.13334337 Ry
! total energy = -20.66315588 Ry
Harris-Foulkes estimate = -20.66315833 Ry
estimated scf accuracy < 0.00000059 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
!! total energy = -20.66315656 Ry
Harris-Foulkes estimate = -20.66315901 Ry
est. exchange err (dexx) = 0.00000068 Ry
- averaged Fock potential = 2.26639932 Ry
+ Fock energy = -1.13331053 Ry
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
EXX self-consistency reached
Total force = 0.000000 Total SCF correction = 0.000068
Forces acting on atoms (Cartesian axes, Ry/au):
Writing output data file o2.save
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Writing output data file o2.save
PWSCF : 1m49.90s CPU time, 1m52.79s wall time
Total force = 0.000000 Total SCF correction = 0.000088
init_run : 5.17s CPU
electrons : 100.18s CPU
forces : 3.30s CPU
Writing output data file n.save
init_run : 0.57s CPU 0.70s WALL ( 1 calls)
electrons : 5.10s CPU 6.27s WALL ( 3 calls)
forces : 0.40s CPU 0.48s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.50s CPU
potinit : 3.35s CPU
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
potinit : 0.36s CPU 0.41s WALL ( 1 calls)
Called by electrons:
c_bands : 58.48s CPU ( 8 calls, 7.310 s avg)
sum_band : 3.61s CPU ( 8 calls, 0.451 s avg)
v_of_rho : 25.15s CPU ( 9 calls, 2.794 s avg)
mix_rho : 1.19s CPU ( 8 calls, 0.148 s avg)
c_bands : 2.61s CPU 3.30s WALL ( 9 calls)
sum_band : 0.32s CPU 0.40s WALL ( 9 calls)
v_of_rho : 2.52s CPU 2.97s WALL ( 9 calls)
mix_rho : 0.08s CPU 0.11s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.43s CPU ( 36 calls, 0.012 s avg)
regterg : 58.09s CPU ( 16 calls, 3.630 s avg)
init_us_2 : 0.04s CPU 0.04s WALL ( 50 calls)
regterg : 2.58s CPU 3.26s WALL ( 18 calls)
Called by sum_band:
Called by *egterg:
h_psi : 58.06s CPU ( 44 calls, 1.319 s avg)
g_psi : 0.14s CPU ( 26 calls, 0.005 s avg)
rdiaghg : 0.00s CPU ( 36 calls, 0.000 s avg)
h_psi : 2.55s CPU 3.22s WALL ( 48 calls)
g_psi : 0.00s CPU 0.00s WALL ( 28 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 38 calls)
Called by h_psi:
add_vuspsi : 0.05s CPU ( 44 calls, 0.001 s avg)
h_psi:pot : 0.54s CPU 0.68s WALL ( 48 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 48 calls)
vloc_psi : 0.50s CPU 0.65s WALL ( 48 calls)
add_vuspsi : 0.02s CPU 0.01s WALL ( 48 calls)
General routines
calbec : 0.10s CPU ( 52 calls, 0.002 s avg)
cft3 : 15.71s CPU ( 182 calls, 0.086 s avg)
cft3s : 58.12s CPU ( 778 calls, 0.075 s avg)
davcio : 0.00s CPU ( 70 calls, 0.000 s avg)
calbec : 0.03s CPU 0.03s WALL ( 66 calls)
fft : 0.90s CPU 1.25s WALL ( 202 calls)
fftw : 0.52s CPU 0.68s WALL ( 226 calls)
fftc : 1.45s CPU 1.87s WALL ( 309 calls)
fftcw : 0.38s CPU 0.55s WALL ( 160 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 1.58s CPU 2.46s WALL ( 897 calls)
EXX routines
exx_grid : 0.00s CPU
exxinit : 0.97s CPU ( 3 calls, 0.324 s avg)
vexx : 47.90s CPU ( 23 calls, 2.083 s avg)
exxen2 : 12.58s CPU ( 6 calls, 2.096 s avg)
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.07s CPU 0.11s WALL ( 3 calls)
vexx : 2.01s CPU 2.54s WALL ( 23 calls)
exxenergy : 0.40s CPU 0.49s WALL ( 5 calls)
PWSCF : 6.94s CPU 8.56s WALL
This run was terminated on: 17:40:21 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

383
PW/examples/EXX_example/reference/n2.gaupbe.1nlcc.out-80
View File

@ -1,15 +1,15 @@
Program PWSCF v.5.0.2 starts on 26Apr2013 at 18:32:37
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:42:10
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
@ -21,7 +21,7 @@ Warning: card / ignored
Max angular momentum in pseudopotentials (lmaxx) = 3
IMPORTANT: XC functional enforced from input :
Exchange-correlation = GAUPBE ( 1 420 4 0)
Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
EXX-fraction = 0.24
Any further DFT definition will be discarded
Please, verify this is what you really want
@ -34,16 +34,15 @@ Warning: card / ignored
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q point setup nkqs = 1
EXX: grid of k+q points same as grid of k-points
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1836 1836 457 83516 83516 10407
Max 1837 1837 460 83521 83521 10408
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
Tot 1837 1837 459
bravais-lattice index = 1
@ -55,10 +54,11 @@ Warning: card / ignored
number of Kohn-Sham states= 8
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
convergence threshold = 1.0E-04
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = GAUPBE ( 1 420 4 0)
Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
EXX-fraction = 0.24
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
@ -76,7 +76,7 @@ Warning: card / ignored
PseudoPot. # 1 for read from file:
/home/sjoshua/espresso.20130425/PW/examples/EXX_example/Pseudo/NPBE1nlcc.RRKJ3
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/NPBE1nlcc.RRKJ3
MD5 check sum: 8c9de74fd816ad51f11d6d02916f6c56
Pseudo is Norm-conserving + core correction, Zval = 5.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
@ -105,17 +105,9 @@ Warning: card / ignored
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.64 Mb ( 5204, 8)
NL pseudopotentials 1.27 Mb ( 5204, 16)
Each V/rho on FFT grid 2.85 Mb ( 186624)
Each G-vector array 0.32 Mb ( 41761)
G-vector shells 0.01 Mb ( 975)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.27 Mb ( 5204, 32)
Each subspace H/S matrix 0.01 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 8)
Arrays for rho mixing 22.78 Mb ( 186624, 8)
Estimated max dynamical RAM per process > 57.80Mb
Estimated total allocated dynamical RAM > 231.20Mb
Check: negative/imaginary core charge= -0.000107 0.000000
@ -126,7 +118,9 @@ Warning: card / ignored
negative rho (up, down): 3.460E-05 0.000E+00
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.7 secs
total cpu time spent up to now is 0.5 secs
per-process dynamical memory: 23.0 Mb
Self-consistent Calculation
@ -134,344 +128,269 @@ Warning: card / ignored
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.0
negative rho (up, down): 4.764E-06 0.000E+00
negative rho (up, down): 5.276E-06 0.000E+00
total cpu time spent up to now is 1.6 secs
total cpu time spent up to now is 0.9 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.5763 -14.4396 -12.6923 -12.6922 -11.6512 -2.7990 -2.7985 -1.2766
-30.5763 -14.4397 -12.6922 -12.6920 -11.6511 -2.7984 -2.7981 -1.2792
highest occupied, lowest unoccupied level (ev): -11.6512 -2.7990
highest occupied, lowest unoccupied level (ev): -11.6511 -2.7984
! total energy = -42.85278242 Ry
Harris-Foulkes estimate = -42.94333343 Ry
estimated scf accuracy < 0.14840725 Ry
The total energy is the sum of the following terms:
one-electron contribution = -64.24843204 Ry
hartree contribution = 33.24332689 Ry
xc contribution = -13.25237422 Ry
ewald contribution = 0.71134791 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = 0.69334904 Ry
total energy = -42.85244531 Ry
Harris-Foulkes estimate = -42.94329278 Ry
estimated scf accuracy < 0.14894834 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.48E-03, avg # of iterations = 2.0
ethr = 1.49E-03, avg # of iterations = 2.0
negative rho (up, down): 1.919E-08 0.000E+00
negative rho (up, down): 1.228E-08 0.000E+00
total cpu time spent up to now is 2.3 secs
total cpu time spent up to now is 1.2 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-26.9686 -12.3482 -10.3719 -10.3717 -9.1697 -1.2149 -0.8819 -0.8817
-26.9661 -12.3417 -10.3686 -10.3686 -9.1630 -1.2160 -0.8778 -0.8776
highest occupied, lowest unoccupied level (ev): -9.1697 -1.2149
highest occupied, lowest unoccupied level (ev): -9.1630 -1.2160
! total energy = -42.87862905 Ry
Harris-Foulkes estimate = -42.88431248 Ry
estimated scf accuracy < 0.00968332 Ry
The total energy is the sum of the following terms:
one-electron contribution = -62.93071192 Ry
hartree contribution = 32.74711007 Ry
xc contribution = -13.15420891 Ry
ewald contribution = 0.71134791 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.25216620 Ry
total energy = -42.87860402 Ry
Harris-Foulkes estimate = -42.88433601 Ry
estimated scf accuracy < 0.00975101 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.68E-05, avg # of iterations = 2.0
ethr = 9.75E-05, avg # of iterations = 2.0
total cpu time spent up to now is 3.1 secs
total cpu time spent up to now is 1.5 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-27.7969 -12.8591 -11.0275 -11.0275 -9.6955 -1.4057 -1.4056 -1.2304
-27.7971 -12.8584 -11.0274 -11.0274 -9.6949 -1.4054 -1.4054 -1.2307
highest occupied, lowest unoccupied level (ev): -9.6955 -1.4057
highest occupied, lowest unoccupied level (ev): -9.6949 -1.4054
! total energy = -42.88039900 Ry
Harris-Foulkes estimate = -42.88063838 Ry
estimated scf accuracy < 0.00049353 Ry
The total energy is the sum of the following terms:
one-electron contribution = -63.29392199 Ry
hartree contribution = 32.82500627 Ry
xc contribution = -13.16943209 Ry
ewald contribution = 0.71134791 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = 0.04660090 Ry
total energy = -42.88040410 Ry
Harris-Foulkes estimate = -42.88063547 Ry
estimated scf accuracy < 0.00048222 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.94E-06, avg # of iterations = 2.0
ethr = 4.82E-06, avg # of iterations = 2.0
total cpu time spent up to now is 3.8 secs
total cpu time spent up to now is 1.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-27.6557 -12.7754 -10.9481 -10.9481 -9.5882 -1.3413 -1.3413 -1.2269
-27.6553 -12.7754 -10.9480 -10.9480 -9.5883 -1.3414 -1.3413 -1.2268
highest occupied, lowest unoccupied level (ev): -9.5882 -1.3413
highest occupied, lowest unoccupied level (ev): -9.5883 -1.3414
! total energy = -42.88043725 Ry
Harris-Foulkes estimate = -42.88047977 Ry
estimated scf accuracy < 0.00005097 Ry
The total energy is the sum of the following terms:
one-electron contribution = -63.23894085 Ry
hartree contribution = 32.81405048 Ry
xc contribution = -13.16689478 Ry
ewald contribution = 0.71134791 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
! total energy = -42.88046688 Ry
Harris-Foulkes estimate = -42.88047066 Ry
estimated scf accuracy < 0.00000622 Ry
convergence has been achieved in 4 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 5.2 secs
total cpu time spent up to now is 2.1 secs
per-process dynamical memory: 29.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.94E-06, avg # of iterations = 4.0
ethr = 4.82E-06, avg # of iterations = 4.0
total cpu time spent up to now is 12.9 secs
total cpu time spent up to now is 4.3 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-31.0467 -15.2529 -12.8640 -12.8640 -11.8234 -1.1743 -0.9154 -0.9154
-31.0463 -15.2521 -12.8636 -12.8636 -11.8238 -1.1742 -0.9152 -0.9152
highest occupied, lowest unoccupied level (ev): -11.8234 -1.1743
highest occupied, lowest unoccupied level (ev): -11.8238 -1.1742
! total energy = -42.59640420 Ry
Harris-Foulkes estimate = -42.59805369 Ry
estimated scf accuracy < 0.00093491 Ry
The total energy is the sum of the following terms:
one-electron contribution = -66.64657632 Ry
hartree contribution = 32.97931380 Ry
xc contribution = -11.30366114 Ry
ewald contribution = 0.71134791 Ry
- averaged Fock potential = 3.21721181 Ry
+ Fock energy = -1.60356426 Ry
scf correction = 0.05960729 Ry
total energy = -42.59659125 Ry
Harris-Foulkes estimate = -42.59797951 Ry
estimated scf accuracy < 0.00060853 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.35E-06, avg # of iterations = 2.0
ethr = 6.09E-06, avg # of iterations = 2.0
total cpu time spent up to now is 18.5 secs
total cpu time spent up to now is 5.7 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.7987 -15.0562 -12.6598 -12.6598 -11.6160 -1.1695 -0.7533 -0.7533
-30.7989 -15.0549 -12.6595 -12.6595 -11.6174 -1.1694 -0.7537 -0.7537
highest occupied, lowest unoccupied level (ev): -11.6160 -1.1695
highest occupied, lowest unoccupied level (ev): -11.6174 -1.1694
! total energy = -42.59641287 Ry
Harris-Foulkes estimate = -42.59696094 Ry
estimated scf accuracy < 0.00100408 Ry
The total energy is the sum of the following terms:
one-electron contribution = -66.55828358 Ry
hartree contribution = 32.96646331 Ry
xc contribution = -11.30066585 Ry
ewald contribution = 0.71134791 Ry
- averaged Fock potential = 3.21466527 Ry
+ Fock energy = -1.60356426 Ry
scf correction = -0.01883892 Ry
total energy = -42.59660507 Ry
Harris-Foulkes estimate = -42.59675624 Ry
estimated scf accuracy < 0.00011107 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.35E-06, avg # of iterations = 2.0
ethr = 1.11E-06, avg # of iterations = 2.0
total cpu time spent up to now is 23.5 secs
total cpu time spent up to now is 7.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-30.8224 -15.0662 -12.6748 -12.6748 -11.6315 -1.1694 -0.7645 -0.7645
-30.8353 -15.0729 -12.6835 -12.6835 -11.6399 -1.1694 -0.7708 -0.7708
highest occupied, lowest unoccupied level (ev): -11.6315 -1.1694
highest occupied, lowest unoccupied level (ev): -11.6399 -1.1694
! total energy = -42.59648913 Ry
Harris-Foulkes estimate = -42.59668665 Ry
estimated scf accuracy < 0.00009018 Ry
The total energy is the sum of the following terms:
one-electron contribution = -66.57117516 Ry
hartree contribution = 32.95737804 Ry
xc contribution = -11.29760418 Ry
ewald contribution = 0.71134791 Ry
- averaged Fock potential = 3.21497734 Ry
+ Fock energy = -1.60356426 Ry
! total energy = -42.59648730 Ry
Harris-Foulkes estimate = -42.59665368 Ry
estimated scf accuracy < 0.00006453 Ry
convergence has been achieved in 3 iterations
est. exchange err (dexx) = 0.00018904 Ry
total energy = -42.59667193 Ry
Harris-Foulkes estimate = -42.59683831 Ry
est. exchange err (dexx) = 0.00018463 Ry
- averaged Fock potential = 3.21516587 Ry
+ Fock energy = -1.61178190 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 24.5 secs
total cpu time spent up to now is 7.4 secs
per-process dynamical memory: 26.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.35E-06, avg # of iterations = 2.0
ethr = 1.11E-06, avg # of iterations = 3.0
total cpu time spent up to now is 29.7 secs
total cpu time spent up to now is 9.1 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.8382 -15.0850 -12.6943 -12.6943 -11.6702 -1.1687 -0.7620 -0.7620
-30.8253 -15.0765 -12.6847 -12.6847 -11.6610 -1.1686 -0.7546 -0.7546
highest occupied, lowest unoccupied level (ev): -11.6702 -1.1687
highest occupied, lowest unoccupied level (ev): -11.6610 -1.1686
! total energy = -42.59638728 Ry
Harris-Foulkes estimate = -42.59684668 Ry
estimated scf accuracy < 0.00046764 Ry
The total energy is the sum of the following terms:
one-electron contribution = -66.60163336 Ry
hartree contribution = 32.97663366 Ry
xc contribution = -11.30112855 Ry
ewald contribution = 0.71134791 Ry
- averaged Fock potential = 3.22416173 Ry
+ Fock energy = -1.61160212 Ry
scf correction = 0.00679093 Ry
total energy = -42.59642288 Ry
Harris-Foulkes estimate = -42.59681229 Ry
estimated scf accuracy < 0.00039855 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.68E-06, avg # of iterations = 2.0
ethr = 3.99E-06, avg # of iterations = 2.0
total cpu time spent up to now is 35.0 secs
total cpu time spent up to now is 10.5 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.8117 -15.0616 -12.6720 -12.6720 -11.6434 -1.1683 -0.7430 -0.7430
-30.8123 -15.0618 -12.6725 -12.6725 -11.6443 -1.1683 -0.7432 -0.7432
highest occupied, lowest unoccupied level (ev): -11.6434 -1.1683
highest occupied, lowest unoccupied level (ev): -11.6443 -1.1683
! total energy = -42.59643219 Ry
Harris-Foulkes estimate = -42.59693878 Ry
estimated scf accuracy < 0.00124665 Ry
The total energy is the sum of the following terms:
one-electron contribution = -66.59176598 Ry
hartree contribution = 32.97553347 Ry
xc contribution = -11.30091219 Ry
ewald contribution = 0.71134791 Ry
- averaged Fock potential = 3.22387752 Ry
+ Fock energy = -1.61160212 Ry
scf correction = -0.00223752 Ry
total energy = -42.59646023 Ry
Harris-Foulkes estimate = -42.59689749 Ry
estimated scf accuracy < 0.00107830 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.68E-06, avg # of iterations = 2.0
ethr = 3.99E-06, avg # of iterations = 2.0
total cpu time spent up to now is 40.1 secs
total cpu time spent up to now is 11.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-30.8133 -15.0607 -12.6726 -12.6726 -11.6465 -1.1683 -0.7443 -0.7443
-30.8132 -15.0608 -12.6727 -12.6727 -11.6466 -1.1683 -0.7440 -0.7440
highest occupied, lowest unoccupied level (ev): -11.6465 -1.1683
highest occupied, lowest unoccupied level (ev): -11.6466 -1.1683
! total energy = -42.59663935 Ry
Harris-Foulkes estimate = -42.59664697 Ry
estimated scf accuracy < 0.00000013 Ry
The total energy is the sum of the following terms:
one-electron contribution = -66.59295984 Ry
hartree contribution = 32.97390408 Ry
xc contribution = -11.30053363 Ry
ewald contribution = 0.71134791 Ry
- averaged Fock potential = 3.22391841 Ry
+ Fock energy = -1.61160212 Ry
! total energy = -42.59663768 Ry
Harris-Foulkes estimate = -42.59664476 Ry
estimated scf accuracy < 0.00000010 Ry
convergence has been achieved in 3 iterations
est. exchange err (dexx) = 0.00000437 Ry
End of self-consistent calculation
!! total energy = -42.59664129 Ry
Harris-Foulkes estimate = -42.59664836 Ry
est. exchange err (dexx) = 0.00000360 Ry
- averaged Fock potential = 3.22411833 Ry
+ Fock energy = -1.61234004 Ry
Forces acting on atoms (Ry/au):
EXX self-consistency reached
atom 1 type 1 force = -0.02512558 -0.02512558 -0.02512558
atom 2 type 1 force = 0.02512558 0.02512558 0.02512558
Forces acting on atoms (Cartesian axes, Ry/au):
Total force = 0.061545 Total SCF correction = 0.000388
atom 1 type 1 force = -0.02548608 -0.02548608 -0.02548608
atom 2 type 1 force = 0.02548608 0.02548608 0.02548608
Total force = 0.062428 Total SCF correction = 0.000180
Writing output data file n2.save
init_run : 0.59s CPU 0.65s WALL ( 1 calls)
electrons : 33.41s CPU 37.06s WALL ( 3 calls)
forces : 0.46s CPU 0.50s WALL ( 1 calls)
init_run : 0.38s CPU 0.45s WALL ( 1 calls)
electrons : 8.63s CPU 10.68s WALL ( 3 calls)
forces : 0.26s CPU 0.31s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.07s CPU 0.09s WALL ( 1 calls)
potinit : 0.32s CPU 0.35s WALL ( 1 calls)
wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
potinit : 0.17s CPU 0.19s WALL ( 1 calls)
Called by electrons:
c_bands : 25.00s CPU 27.74s WALL ( 10 calls)
sum_band : 0.80s CPU 0.91s WALL ( 10 calls)
v_of_rho : 3.93s CPU 4.26s WALL ( 12 calls)
mix_rho : 0.19s CPU 0.28s WALL ( 10 calls)
c_bands : 6.90s CPU 8.58s WALL ( 10 calls)
sum_band : 0.22s CPU 0.28s WALL ( 10 calls)
v_of_rho : 1.65s CPU 1.94s WALL ( 12 calls)
mix_rho : 0.06s CPU 0.09s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.05s WALL ( 21 calls)
regterg : 24.94s CPU 27.67s WALL ( 10 calls)
init_us_2 : 0.02s CPU 0.02s WALL ( 26 calls)
regterg : 6.88s CPU 8.55s WALL ( 10 calls)
Called by sum_band:
Called by *egterg:
h_psi : 24.83s CPU 27.54s WALL ( 38 calls)
g_psi : 0.02s CPU 0.02s WALL ( 27 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 35 calls)
h_psi : 6.78s CPU 8.42s WALL ( 39 calls)
g_psi : 0.00s CPU 0.00s WALL ( 28 calls)
rdiaghg : 0.00s CPU 0.01s WALL ( 36 calls)
Called by h_psi:
add_vuspsi : 0.03s CPU 0.02s WALL ( 38 calls)
h_psi:pot : 0.80s CPU 1.01s WALL ( 39 calls)
h_psi:calbec : 0.03s CPU 0.05s WALL ( 39 calls)
vloc_psi : 0.74s CPU 0.93s WALL ( 39 calls)
add_vuspsi : 0.03s CPU 0.03s WALL ( 39 calls)
General routines
calbec : 0.04s CPU 0.04s WALL ( 42 calls)
fft : 2.07s CPU 2.30s WALL ( 137 calls)
fftw : 2.48s CPU 2.96s WALL ( 296 calls)
calbec : 0.04s CPU 0.06s WALL ( 48 calls)
fft : 0.70s CPU 0.98s WALL ( 137 calls)
fftw : 0.74s CPU 0.93s WALL ( 300 calls)
fftc : 4.40s CPU 5.63s WALL ( 939 calls)
fftcw : 0.56s CPU 0.90s WALL ( 242 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 8.91s CPU 11.20s WALL ( 1837 calls)
fft_scatter : 3.26s CPU 4.98s WALL ( 1618 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.57s CPU 0.65s WALL ( 3 calls)
vexx : 22.39s CPU 24.68s WALL ( 20 calls)
exxen2 : 5.93s CPU 6.51s WALL ( 9 calls)
PWSCF : 37.55s CPU 41.60s WALL
exxinit : 0.05s CPU 0.08s WALL ( 3 calls)
vexx : 5.98s CPU 7.40s WALL ( 21 calls)
exxenergy : 0.60s CPU 0.74s WALL ( 5 calls)
This run was terminated on: 18:33:18 26Apr2013
PWSCF : 10.20s CPU 12.58s WALL
This run was terminated on: 17:42:22 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

361
PW/examples/EXX_example/reference/n2.hse.1nlcc.out-80
View File

@ -1,44 +1,47 @@
Program PWSCF v.4.3.2 starts on 21Nov2011 at 17:56:20
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:41:16
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
EXPERIMENTAL VERSION WITH EXACT EXCHANGE
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
Warning: card / ignored
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Reading input from stdin
Warning: card &IONS ignored
Warning: card / ignored
IMPORTANT: XC functional enforced from input :
Exchange-correlation = HSE ( 1 412 4 0)
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
gamma-point specific algorithms are used
Message from routine setup :
BEWARE: nonlinear core correction is not consistent with hybrid XC
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q points same as grid of k-points
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
Tot 1837 1837 459
@ -51,10 +54,11 @@ Warning: card / ignored
number of Kohn-Sham states= 8
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
convergence threshold = 1.0E-04
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = HSE ( 1 412 4 0)
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
@ -72,7 +76,7 @@ Warning: card / ignored
PseudoPot. # 1 for read from file:
/scratch/dalcorso_sissa/trunk/espresso/examples/EXX_example/Pseudo/NPBE1nlcc.RRKJ3
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/NPBE1nlcc.RRKJ3
MD5 check sum: 8c9de74fd816ad51f11d6d02916f6c56
Pseudo is Norm-conserving + core correction, Zval = 5.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
@ -101,17 +105,9 @@ Warning: card / ignored
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.27 Mb ( 10408, 8)
NL pseudopotentials 2.54 Mb ( 10408, 16)
Each V/rho on FFT grid 5.70 Mb ( 373248)
Each G-vector array 0.64 Mb ( 83519)
G-vector shells 0.01 Mb ( 975)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.54 Mb ( 10408, 32)
Each subspace H/S matrix 0.01 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 8)
Arrays for rho mixing 45.56 Mb ( 373248, 8)
Estimated max dynamical RAM per process > 57.80Mb
Estimated total allocated dynamical RAM > 231.20Mb
Check: negative/imaginary core charge= -0.000107 0.000000
@ -119,264 +115,267 @@ Warning: card / ignored
starting charge 9.99999, renormalised to 10.00000
negative rho (up, down): 0.346E-04 0.000E+00
Starting wfc are 8 atomic wfcs
negative rho (up, down): 3.460E-05 0.000E+00
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.5 secs
per-process dynamical memory: 23.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.0
negative rho (up, down): 5.276E-06 0.000E+00
total cpu time spent up to now is 0.9 secs
per-process dynamical memory: 56.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
negative rho (up, down): 0.579E-05 0.000E+00
total cpu time spent up to now is 1.8 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.5765 -14.4414 -12.6941 -12.6941 -11.6513 -2.8011 -2.8011 -1.2775
-30.5763 -14.4397 -12.6922 -12.6920 -11.6511 -2.7984 -2.7981 -1.2792
highest occupied, lowest unoccupied level (ev): -11.6513 -2.8011
highest occupied, lowest unoccupied level (ev): -11.6511 -2.7984
! total energy = -42.85094312 Ry
Harris-Foulkes estimate = -42.94419743 Ry
estimated scf accuracy < 0.15199183 Ry
The total energy is the sum of the following terms:
one-electron contribution = -64.27888378 Ry
hartree contribution = 33.27455809 Ry
xc contribution = -13.26143847 Ry
ewald contribution = 0.71134791 Ry
- averaged Fock potential = -0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = 0.70347313 Ry
total energy = -42.85244531 Ry
Harris-Foulkes estimate = -42.94329278 Ry
estimated scf accuracy < 0.14894834 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.52E-03, avg # of iterations = 2.0
ethr = 1.49E-03, avg # of iterations = 2.0
negative rho (up, down): 0.157E-07 0.000E+00
negative rho (up, down): 1.228E-08 0.000E+00
total cpu time spent up to now is 2.7 secs
total cpu time spent up to now is 1.2 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-26.9305 -12.3032 -10.3375 -10.3375 -9.1226 -1.2142 -0.8475 -0.8475
-26.9661 -12.3417 -10.3686 -10.3686 -9.1630 -1.2160 -0.8778 -0.8776
highest occupied, lowest unoccupied level (ev): -9.1226 -1.2142
highest occupied, lowest unoccupied level (ev): -9.1630 -1.2160
! total energy = -42.87826488 Ry
Harris-Foulkes estimate = -42.88493920 Ry
estimated scf accuracy < 0.01133639 Ry
The total energy is the sum of the following terms:
one-electron contribution = -62.89713942 Ry
hartree contribution = 32.74381068 Ry
xc contribution = -13.15436946 Ry
ewald contribution = 0.71134791 Ry
- averaged Fock potential = -0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.28191460 Ry
total energy = -42.87860402 Ry
Harris-Foulkes estimate = -42.88433601 Ry
estimated scf accuracy < 0.00975101 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.13E-04, avg # of iterations = 2.0
ethr = 9.75E-05, avg # of iterations = 2.0
total cpu time spent up to now is 3.6 secs
total cpu time spent up to now is 1.4 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-27.8059 -12.8597 -11.0319 -11.0319 -9.6969 -1.4074 -1.4074 -1.2306
-27.7971 -12.8584 -11.0274 -11.0274 -9.6949 -1.4054 -1.4054 -1.2307
highest occupied, lowest unoccupied level (ev): -9.6969 -1.4074
highest occupied, lowest unoccupied level (ev): -9.6949 -1.4054
! total energy = -42.88040140 Ry
Harris-Foulkes estimate = -42.88064219 Ry
estimated scf accuracy < 0.00051284 Ry
The total energy is the sum of the following terms:
one-electron contribution = -63.29401226 Ry
hartree contribution = 32.82355631 Ry
xc contribution = -13.16911475 Ry
ewald contribution = 0.71134791 Ry
- averaged Fock potential = -0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = 0.04782139 Ry
total energy = -42.88040410 Ry
Harris-Foulkes estimate = -42.88063547 Ry
estimated scf accuracy < 0.00048222 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.13E-06, avg # of iterations = 2.0
ethr = 4.82E-06, avg # of iterations = 2.0
total cpu time spent up to now is 4.3 secs
total cpu time spent up to now is 1.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-27.6571 -12.7775 -10.9499 -10.9499 -9.5902 -1.3431 -1.3431 -1.2269
-27.6553 -12.7754 -10.9480 -10.9480 -9.5883 -1.3414 -1.3413 -1.2268
highest occupied, lowest unoccupied level (ev): -9.5883 -1.3414
! total energy = -42.88046688 Ry
Harris-Foulkes estimate = -42.88047066 Ry
estimated scf accuracy < 0.00000622 Ry
convergence has been achieved in 4 iterations
highest occupied, lowest unoccupied level (ev): -9.5902 -1.3431
EXX: now go back to refine exchange calculation
-3.8673806718052566
total cpu time spent up to now is 2.2 secs
per-process dynamical memory: 29.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.13E-06, avg # of iterations = 5.0
ethr = 4.82E-06, avg # of iterations = 5.0
total cpu time spent up to now is 12.9 secs
total cpu time spent up to now is 4.5 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.4779 -14.4816 -12.0089 -12.0089 -10.9929 -1.0074 -0.3782 -0.3782
-30.4725 -14.4825 -12.0097 -12.0097 -10.9909 -1.0074 -0.3789 -0.3789
highest occupied, lowest unoccupied level (ev): -10.9929 -1.0074
highest occupied, lowest unoccupied level (ev): -10.9909 -1.0074
! total energy = -42.06936396 Ry
Harris-Foulkes estimate = -42.06988407 Ry
estimated scf accuracy < 0.00090262 Ry
The total energy is the sum of the following terms:
one-electron contribution = -67.03353759 Ry
hartree contribution = 32.74251910 Ry
xc contribution = -10.40037054 Ry
ewald contribution = 0.71134791 Ry
- averaged Fock potential = 3.86592991 Ry
+ Fock energy = -1.93369034 Ry
scf correction = -0.02301318 Ry
total energy = -42.06835509 Ry
Harris-Foulkes estimate = -42.06889434 Ry
estimated scf accuracy < 0.00092576 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.03E-06, avg # of iterations = 2.0
ethr = 9.26E-06, avg # of iterations = 2.0
total cpu time spent up to now is 17.3 secs
total cpu time spent up to now is 5.9 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.5723 -14.5836 -12.0946 -12.0946 -11.0974 -1.0091 -0.4563 -0.4563
highest occupied, lowest unoccupied level (ev): -11.0974 -1.0091
total energy = -42.06846719 Ry
Harris-Foulkes estimate = -42.06853238 Ry
estimated scf accuracy < 0.00011923 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.19E-06, avg # of iterations = 2.0
total cpu time spent up to now is 7.4 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.5043 -14.5364 -12.0432 -12.0432 -11.0463 -1.0082 -0.4185 -0.4185
highest occupied, lowest unoccupied level (ev): -11.0463 -1.0082
total energy = -42.06848570 Ry
Harris-Foulkes estimate = -42.06853399 Ry
estimated scf accuracy < 0.00010731 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.07E-06, avg # of iterations = 2.0
total cpu time spent up to now is 8.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-30.5761 -14.5831 -12.0935 -12.0935 -11.0995 -1.0092 -0.4558 -0.4558
-30.4998 -14.5312 -12.0391 -12.0391 -11.0414 -1.0081 -0.4152 -0.4152
highest occupied, lowest unoccupied level (ev): -11.0995 -1.0092
-3.8673806718052566 -3.8704837534791134 -3.8740009124941217
est. exchange err (dexx) = 0.00020704 Ry
highest occupied, lowest unoccupied level (ev): -11.0414 -1.0081
! total energy = -42.06970580 Ry
Harris-Foulkes estimate = -42.06971829 Ry
estimated scf accuracy < 0.00005522 Ry
! total energy = -42.06850931 Ry
Harris-Foulkes estimate = -42.06851321 Ry
estimated scf accuracy < 0.00000660 Ry
The total energy is the sum of the following terms:
convergence has been achieved in 4 iterations
one-electron contribution = -67.11692706 Ry
hartree contribution = 32.81161961 Ry
xc contribution = -10.40922956 Ry
ewald contribution = 0.71134791 Ry
- averaged Fock potential = 3.87048375 Ry
+ Fock energy = -1.93700046 Ry
NOW GO BACK TO REFINE HYBRID CALCULATION
total energy = -42.06871554 Ry
Harris-Foulkes estimate = -42.06871944 Ry
est. exchange err (dexx) = 0.00020623 Ry
- averaged Fock potential = 3.86910504 Ry
+ Fock energy = -1.93565370 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 9.1 secs
per-process dynamical memory: 26.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.03E-06, avg # of iterations = 1.0
ethr = 1.07E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.89E-07, avg # of iterations = 1.0
total cpu time spent up to now is 24.4 secs
total cpu time spent up to now is 10.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-30.4731 -14.5130 -12.0042 -12.0042 -11.0297 -1.0077 -0.3809 -0.3809
-30.5168 -14.5418 -12.0399 -12.0399 -11.0593 -1.0081 -0.4070 -0.4070
highest occupied, lowest unoccupied level (ev): -11.0297 -1.0077
-3.8740009124941217 -3.8721040771666040 -3.8702160724524322
est. exchange err (dexx) = 0.00000442 Ry
highest occupied, lowest unoccupied level (ev): -11.0593 -1.0081
! total energy = -42.06972077 Ry
Harris-Foulkes estimate = -42.06974974 Ry
estimated scf accuracy < 0.00002920 Ry
The total energy is the sum of the following terms:
one-electron contribution = -67.08097970 Ry
hartree contribution = 32.76481254 Ry
xc contribution = -10.40189756 Ry
ewald contribution = 0.71134791 Ry
- averaged Fock potential = 3.87210408 Ry
+ Fock energy = -1.93510804 Ry
! total energy = -42.06871144 Ry
Harris-Foulkes estimate = -42.06874195 Ry
estimated scf accuracy < 0.00003918 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
!! total energy = -42.06871688 Ry
Harris-Foulkes estimate = -42.06874740 Ry
est. exchange err (dexx) = 0.00000545 Ry
- averaged Fock potential = 3.87156881 Ry
+ Fock energy = -1.93592055 Ry
atom 1 type 1 force = -0.02200006 -0.02200006 -0.02200006
atom 2 type 1 force = 0.02200006 0.02200006 0.02200006
EXX self-consistency reached
Total force = 0.053889 Total SCF correction = 0.009336
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.02264163 -0.02264163 -0.02264163
atom 2 type 1 force = 0.02264163 0.02264163 0.02264163
Total force = 0.055460 Total SCF correction = 0.013960
SCF correction compared to forces is large: reduce conv_thr to get better values
Writing output data file n2.save
init_run : 0.82s CPU 0.84s WALL ( 1 calls)
electrons : 23.76s CPU 24.24s WALL ( 1 calls)
forces : 1.03s CPU 1.03s WALL ( 1 calls)
init_run : 0.35s CPU 0.45s WALL ( 1 calls)
electrons : 7.44s CPU 9.29s WALL ( 3 calls)
forces : 0.32s CPU 0.41s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.10s CPU 0.10s WALL ( 1 calls)
potinit : 0.44s CPU 0.45s WALL ( 1 calls)
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
potinit : 0.15s CPU 0.20s WALL ( 1 calls)
Called by electrons:
c_bands : 13.91s CPU 14.02s WALL ( 8 calls)
sum_band : 0.58s CPU 0.58s WALL ( 8 calls)
v_of_rho : 5.41s CPU 5.47s WALL ( 9 calls)
mix_rho : 0.09s CPU 0.10s WALL ( 8 calls)
c_bands : 5.50s CPU 6.92s WALL ( 9 calls)
sum_band : 0.19s CPU 0.26s WALL ( 9 calls)
v_of_rho : 1.96s CPU 2.35s WALL ( 11 calls)
mix_rho : 0.05s CPU 0.06s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.05s CPU 0.05s WALL ( 17 calls)
regterg : 13.84s CPU 13.95s WALL ( 8 calls)
init_us_2 : 0.02s CPU 0.02s WALL ( 24 calls)
regterg : 5.46s CPU 6.90s WALL ( 9 calls)
Called by sum_band:
Called by *egterg:
h_psi : 13.67s CPU 13.76s WALL ( 30 calls)
g_psi : 0.01s CPU 0.01s WALL ( 21 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 26 calls)
h_psi : 5.36s CPU 6.78s WALL ( 36 calls)
g_psi : 0.00s CPU 0.00s WALL ( 26 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 33 calls)
Called by h_psi:
add_vuspsi : 0.07s CPU 0.07s WALL ( 30 calls)
h_psi:pot : 0.66s CPU 0.86s WALL ( 36 calls)
h_psi:calbec : 0.05s CPU 0.05s WALL ( 36 calls)
vloc_psi : 0.59s CPU 0.78s WALL ( 36 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 36 calls)
General routines
calbec : 0.08s CPU 0.08s WALL ( 34 calls)
fft : 1.27s CPU 1.28s WALL ( 106 calls)
ffts : 8.11s CPU 8.12s WALL ( 672 calls)
fftw : 4.22s CPU 4.21s WALL ( 466 calls)
davcio : 0.00s CPU 0.01s WALL ( 7 calls)
calbec : 0.06s CPU 0.07s WALL ( 45 calls)
fft : 0.66s CPU 1.03s WALL ( 126 calls)
fftw : 0.60s CPU 0.81s WALL ( 264 calls)
fftc : 3.57s CPU 4.64s WALL ( 765 calls)
fftcw : 0.53s CPU 0.69s WALL ( 197 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 2.73s CPU 4.20s WALL ( 1352 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.24s CPU 0.26s WALL ( 3 calls)
vexx : 11.55s CPU 11.65s WALL ( 13 calls)
exxen2 : 3.81s CPU 3.81s WALL ( 6 calls)
exxinit : 0.08s CPU 0.09s WALL ( 3 calls)
vexx : 4.70s CPU 5.92s WALL ( 18 calls)
exxenergy : 0.60s CPU 0.74s WALL ( 5 calls)
PWSCF : 25.67s CPU 36.40s WALL
PWSCF : 9.14s CPU 11.41s WALL
This run was terminated on: 17:56:57 21Nov2011
This run was terminated on: 17:41:27 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

429
PW/examples/EXX_example/reference/n2.pbe0.1nlcc.out-80
View File

@ -1,34 +1,52 @@
Program PWSCF v.4.1CVS starts ...
Today is 6Mar2009 at 23: 3:16
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:40:21
!!! EXPERIMENTAL VERSION WITH EXX STUFF !!!
!!! DO NOT USE IT FOR ANY PRODUCTION RUN !!!
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
Warning: card / ignored
Current dimensions of program pwscf are:
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
!!! XC functional enforced from input :
Exchange-correlation = PBE0 (6484)
!!! Any further DFT definition will be discarded
!!! Please, verify this is what you really want !
Warning: card &IONS ignored
Warning: card / ignored
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
gamma-point specific algorithms are used
Message from routine setup :
BEWARE: nonlinear core correction is not consistent with hybrid XC
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q points same as grid of k-points
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
tcpu = 0.1 self-consistency for image 0
EXX : q-grid dimensions are 1 1 1
EXX : q->0 dealt with 8/7 -1/7 trick
EXX GRID CHECK SUCCESSFUL
bravais-lattice index = 1
lattice parameter (a_0) = 12.0000 a.u.
lattice parameter (alat) = 12.0000 a.u.
unit-cell volume = 1728.0000 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
@ -36,26 +54,30 @@ Warning: card / ignored
number of Kohn-Sham states= 8
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
convergence threshold = 1.0E-04
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE0 (6484)
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for read from file NPBE1nlcc.RRKJ3
PseudoPot. # 1 for read from file:
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/NPBE1nlcc.RRKJ3
MD5 check sum: 8c9de74fd816ad51f11d6d02916f6c56
Pseudo is Norm-conserving + core correction, Zval = 5.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
Using radial grid of 1085 points, 4 beta functions with:
@ -67,32 +89,25 @@ Warning: card / ignored
atomic species valence mass pseudopotential
N 5.00 16.00000 ( 1.00)
12 Sym.Ops. (with inversion)
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (a_0 units)
1 N tau( 1) = ( 0.0499045 0.0499045 0.0499045 )
2 N tau( 2) = ( -0.0499045 -0.0499045 -0.0499045 )
site n. atom positions (alat units)
1 N tau( 1) = ( 0.0499045 0.0499045 0.0499045 )
2 N tau( 2) = ( -0.0499045 -0.0499045 -0.0499045 )
number of k points= 1
cart. coord. in units 2pi/a_0
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
G cutoff = 1167.2200 ( 83519 G-vectors) FFT grid: ( 72, 72, 72)
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.27 Mb ( 10408, 8)
NL pseudopotentials 2.54 Mb ( 10408, 16)
Each V/rho on FFT grid 5.70 Mb ( 373248)
Each G-vector array 0.64 Mb ( 83519)
G-vector shells 0.01 Mb ( 975)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.54 Mb ( 10408, 32)
Each subspace H/S matrix 0.01 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 8)
Arrays for rho mixing 45.56 Mb ( 373248, 8)
Estimated max dynamical RAM per process > 57.80Mb
Estimated total allocated dynamical RAM > 231.20Mb
Check: negative/imaginary core charge= -0.000107 0.000000
@ -100,261 +115,283 @@ Warning: card / ignored
starting charge 9.99999, renormalised to 10.00000
negative rho (up, down): 0.346E-04 0.000E+00
Starting wfc are 8 atomic wfcs
negative rho (up, down): 3.460E-05 0.000E+00
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 3.86 secs
total cpu time spent up to now is 0.5 secs
per-process dynamical memory: 42.2 Mb
per-process dynamical memory: 23.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
ethr = 1.00E-02, avg # of iterations = 7.0
negative rho (up, down): 0.579E-05 0.000E+00
negative rho (up, down): 5.276E-06 0.000E+00
total cpu time spent up to now is 7.97 secs
total cpu time spent up to now is 0.8 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.5765 -14.4414 -12.6941 -12.6941 -11.6513 -2.8011 -2.8011 -1.2775
-30.5763 -14.4397 -12.6922 -12.6920 -11.6511 -2.7984 -2.7981 -1.2792
highest occupied, lowest unoccupied level (ev): -11.6513 -2.8011
highest occupied, lowest unoccupied level (ev): -11.6511 -2.7984
! total energy = -42.85094312 Ry
Harris-Foulkes estimate = -42.94419743 Ry
estimated scf accuracy < 0.15199183 Ry
The total energy is the sum of the following terms:
one-electron contribution = -64.27888378 Ry
hartree contribution = 33.27455809 Ry
xc contribution = -13.26143847 Ry
ewald contribution = 0.71134791 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = 0.70347313 Ry
total energy = -42.85244531 Ry
Harris-Foulkes estimate = -42.94329278 Ry
estimated scf accuracy < 0.14894834 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.52E-03, avg # of iterations = 2.0
ethr = 1.49E-03, avg # of iterations = 2.0
negative rho (up, down): 0.157E-07 0.000E+00
negative rho (up, down): 1.228E-08 0.000E+00
total cpu time spent up to now is 11.48 secs
total cpu time spent up to now is 1.1 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-26.9305 -12.3032 -10.3375 -10.3375 -9.1226 -1.2142 -0.8475 -0.8475
-26.9661 -12.3417 -10.3686 -10.3686 -9.1630 -1.2160 -0.8778 -0.8776
highest occupied, lowest unoccupied level (ev): -9.1226 -1.2142
highest occupied, lowest unoccupied level (ev): -9.1630 -1.2160
! total energy = -42.87826488 Ry
Harris-Foulkes estimate = -42.88493920 Ry
estimated scf accuracy < 0.01133639 Ry
The total energy is the sum of the following terms:
one-electron contribution = -62.89713942 Ry
hartree contribution = 32.74381068 Ry
xc contribution = -13.15436946 Ry
ewald contribution = 0.71134791 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.28191460 Ry
total energy = -42.87860402 Ry
Harris-Foulkes estimate = -42.88433601 Ry
estimated scf accuracy < 0.00975101 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.13E-04, avg # of iterations = 2.0
ethr = 9.75E-05, avg # of iterations = 2.0
total cpu time spent up to now is 14.96 secs
total cpu time spent up to now is 1.4 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-27.8059 -12.8597 -11.0319 -11.0319 -9.6969 -1.4074 -1.4074 -1.2306
-27.7971 -12.8584 -11.0274 -11.0274 -9.6949 -1.4054 -1.4054 -1.2307
highest occupied, lowest unoccupied level (ev): -9.6969 -1.4074
highest occupied, lowest unoccupied level (ev): -9.6949 -1.4054
! total energy = -42.88040140 Ry
Harris-Foulkes estimate = -42.88064219 Ry
estimated scf accuracy < 0.00051284 Ry
The total energy is the sum of the following terms:
one-electron contribution = -63.29401226 Ry
hartree contribution = 32.82355631 Ry
xc contribution = -13.16911475 Ry
ewald contribution = 0.71134791 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = 0.04782139 Ry
total energy = -42.88040410 Ry
Harris-Foulkes estimate = -42.88063547 Ry
estimated scf accuracy < 0.00048222 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.13E-06, avg # of iterations = 2.0
ethr = 4.82E-06, avg # of iterations = 2.0
total cpu time spent up to now is 18.25 secs
total cpu time spent up to now is 1.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-27.6571 -12.7775 -10.9499 -10.9499 -9.5902 -1.3431 -1.3431 -1.2269
-27.6553 -12.7754 -10.9480 -10.9480 -9.5883 -1.3414 -1.3413 -1.2268
highest occupied, lowest unoccupied level (ev): -9.5902 -1.3431
1.59576912160573 1.59576912160573
EXX divergence ( 1)= -700.4071 0.1250
exx_div : 0.02s CPU
! EXXALFA SET TO 0.250000000000000
NOW GO BACK TO REFINE HYBRID CALCULATION
-4.46351452937178
highest occupied, lowest unoccupied level (ev): -9.5883 -1.3414
! total energy = -42.88046688 Ry
Harris-Foulkes estimate = -42.88047066 Ry
estimated scf accuracy < 0.00000622 Ry
convergence has been achieved in 4 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 2.1 secs
per-process dynamical memory: 29.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.13E-06, avg # of iterations = 5.0
ethr = 4.82E-06, avg # of iterations = 5.0
total cpu time spent up to now is 61.50 secs
total cpu time spent up to now is 4.6 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.8728 -14.8865 -12.4152 -12.4152 -11.3908 -0.6106 0.0258 0.0258
-30.8737 -14.8873 -12.4160 -12.4160 -11.3915 -0.6106 0.0252 0.0252
highest occupied, lowest unoccupied level (ev): -11.3908 -0.6106
highest occupied, lowest unoccupied level (ev): -11.3915 -0.6106
! total energy = -42.03042318 Ry
Harris-Foulkes estimate = -42.03099798 Ry
estimated scf accuracy < 0.00092756 Ry
The total energy is the sum of the following terms:
one-electron contribution = -67.62107980 Ry
hartree contribution = 32.73549986 Ry
xc contribution = -10.06237382 Ry
ewald contribution = 0.71134791 Ry
- averaged Fock potential = 4.46147466 Ry
+ Fock energy = -2.23175726 Ry
scf correction = -0.02557460 Ry
total energy = -42.03041159 Ry
Harris-Foulkes estimate = -42.03100124 Ry
estimated scf accuracy < 0.00094538 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.28E-06, avg # of iterations = 2.0
ethr = 9.45E-06, avg # of iterations = 2.0
total cpu time spent up to now is 84.85 secs
total cpu time spent up to now is 5.9 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.9830 -14.9964 -12.5088 -12.5088 -11.5062 -0.6126 -0.0584 -0.0584
highest occupied, lowest unoccupied level (ev): -11.5062 -0.6126
total energy = -42.03052235 Ry
Harris-Foulkes estimate = -42.03059330 Ry
estimated scf accuracy < 0.00010384 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-06, avg # of iterations = 2.0
total cpu time spent up to now is 7.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-30.9830 -14.9963 -12.5088 -12.5088 -11.5064 -0.6126 -0.0585 -0.0585
-30.9144 -14.9493 -12.4572 -12.4572 -11.4553 -0.6116 -0.0206 -0.0206
highest occupied, lowest unoccupied level (ev): -11.5064 -0.6126
-4.46351452937178 -4.46614618966420 -4.46928987040768
dexx = 0.00025601 Ry
highest occupied, lowest unoccupied level (ev): -11.4553 -0.6116
! total energy = -42.03079797 Ry
Harris-Foulkes estimate = -42.03083699 Ry
estimated scf accuracy < 0.00005409 Ry
! total energy = -42.03050698 Ry
Harris-Foulkes estimate = -42.03057567 Ry
estimated scf accuracy < 0.00007763 Ry
The total energy is the sum of the following terms:
convergence has been achieved in 3 iterations
one-electron contribution = -67.70672931 Ry
hartree contribution = 32.80421297 Ry
xc contribution = -10.07113080 Ry
ewald contribution = 0.71134791 Ry
- averaged Fock potential = 4.46614619 Ry
+ Fock energy = -2.23464494 Ry
NOW GO BACK TO REFINE HYBRID CALCULATION
total energy = -42.03076963 Ry
Harris-Foulkes estimate = -42.03083832 Ry
est. exchange err (dexx) = 0.00026265 Ry
- averaged Fock potential = 4.46485321 Ry
+ Fock energy = -2.23339137 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 7.5 secs
per-process dynamical memory: 26.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.28E-06, avg # of iterations = 1.0
ethr = 1.04E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
total cpu time spent up to now is 9.4 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.9271 -14.9544 -12.4543 -12.4543 -11.4660 -0.6114 -0.0091 -0.0091
highest occupied, lowest unoccupied level (ev): -11.4660 -0.6114
total energy = -42.03058338 Ry
Harris-Foulkes estimate = -42.03093037 Ry
estimated scf accuracy < 0.00042476 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.65E-07, avg # of iterations = 2.0
ethr = 4.25E-06, avg # of iterations = 2.0
total cpu time spent up to now is 126.42 secs
total cpu time spent up to now is 10.8 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.9264 -14.9537 -12.4536 -12.4536 -11.4635 -0.6113 -0.0081 -0.0081
highest occupied, lowest unoccupied level (ev): -11.4635 -0.6113
total energy = -42.03063461 Ry
Harris-Foulkes estimate = -42.03108979 Ry
estimated scf accuracy < 0.00108600 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.25E-06, avg # of iterations = 2.0
total cpu time spent up to now is 12.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-30.8796 -14.9262 -12.4200 -12.4200 -11.4361 -0.6111 0.0158 0.0158
-30.9254 -14.9513 -12.4524 -12.4524 -11.4645 -0.6113 -0.0080 -0.0080
highest occupied, lowest unoccupied level (ev): -11.4361 -0.6111
-4.46928987040768 -4.46760219969705 -4.46592675302079
dexx = 0.00000611 Ry
highest occupied, lowest unoccupied level (ev): -11.4645 -0.6113
! total energy = -42.03082602 Ry
Harris-Foulkes estimate = -42.03084966 Ry
estimated scf accuracy < 0.00002944 Ry
! total energy = -42.03082671 Ry
Harris-Foulkes estimate = -42.03082675 Ry
estimated scf accuracy < 0.00000009 Ry
The total energy is the sum of the following terms:
convergence has been achieved in 3 iterations
one-electron contribution = -67.67258250 Ry
hartree contribution = 32.75991035 Ry
xc contribution = -10.06414060 Ry
ewald contribution = 0.71134791 Ry
- averaged Fock potential = 4.46760220 Ry
+ Fock energy = -2.23296338 Ry
!! total energy = -42.03083258 Ry
Harris-Foulkes estimate = -42.03083262 Ry
est. exchange err (dexx) = 0.00000587 Ry
- averaged Fock potential = 4.46717473 Ry
+ Fock energy = -2.23378923 Ry
convergence has been achieved in 1 iterations
EXX self-consistency reached
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.01952757 -0.01952757 -0.01952757
atom 2 type 1 force = 0.01952757 0.01952757 0.01952757
atom 1 type 1 force = -0.02085230 -0.02085230 -0.02085230
atom 2 type 1 force = 0.02085230 0.02085230 0.02085230
Total force = 0.047833 Total SCF correction = 0.009935
Total force = 0.051077 Total SCF correction = 0.000178
Writing output data file o2.save
Writing output data file n2.save
Writing output data file o2.save
PWSCF : 2m13.02s CPU time, 2m15.38s wall time
init_run : 3.79s CPU
electrons : 126.49s CPU
forces : 1.98s CPU
init_run : 0.35s CPU 0.43s WALL ( 1 calls)
electrons : 8.03s CPU 10.92s WALL ( 3 calls)
forces : 0.22s CPU 0.25s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.49s CPU
potinit : 1.95s CPU
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
potinit : 0.15s CPU 0.19s WALL ( 1 calls)
Called by electrons:
c_bands : 87.11s CPU ( 8 calls, 10.888 s avg)
sum_band : 3.51s CPU ( 8 calls, 0.439 s avg)
v_of_rho : 13.37s CPU ( 9 calls, 1.485 s avg)
mix_rho : 0.62s CPU ( 8 calls, 0.077 s avg)
c_bands : 6.56s CPU 9.00s WALL ( 10 calls)
sum_band : 0.23s CPU 0.32s WALL ( 10 calls)
v_of_rho : 1.34s CPU 1.73s WALL ( 12 calls)
mix_rho : 0.07s CPU 0.08s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.23s CPU ( 17 calls, 0.014 s avg)
regterg : 86.79s CPU ( 8 calls, 10.849 s avg)
init_us_2 : 0.04s CPU 0.02s WALL ( 26 calls)
regterg : 6.52s CPU 8.96s WALL ( 10 calls)
Called by sum_band:
Called by *egterg:
h_psi : 86.48s CPU ( 31 calls, 2.790 s avg)
g_psi : 0.16s CPU ( 22 calls, 0.007 s avg)
rdiaghg : 0.01s CPU ( 27 calls, 0.001 s avg)
h_psi : 6.38s CPU 8.80s WALL ( 40 calls)
g_psi : 0.00s CPU 0.00s WALL ( 29 calls)
rdiaghg : 0.00s CPU 0.01s WALL ( 37 calls)
Called by h_psi:
add_vuspsi : 0.12s CPU ( 31 calls, 0.004 s avg)
h_psi:pot : 0.70s CPU 1.01s WALL ( 40 calls)
h_psi:calbec : 0.05s CPU 0.06s WALL ( 40 calls)
vloc_psi : 0.64s CPU 0.92s WALL ( 40 calls)
add_vuspsi : 0.01s CPU 0.03s WALL ( 40 calls)
General routines
calbec : 0.16s CPU ( 35 calls, 0.005 s avg)
cft3 : 8.68s CPU ( 98 calls, 0.089 s avg)
cft3s : 83.34s CPU ( 1174 calls, 0.071 s avg)
davcio : 0.00s CPU ( 7 calls, 0.000 s avg)
calbec : 0.05s CPU 0.07s WALL ( 49 calls)
fft : 0.61s CPU 0.96s WALL ( 137 calls)
fftw : 0.66s CPU 0.95s WALL ( 298 calls)
fftc : 4.27s CPU 6.04s WALL ( 939 calls)
fftcw : 0.58s CPU 0.84s WALL ( 241 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 2.77s CPU 4.98s WALL ( 1615 calls)
EXX routines
exx_grid : 0.00s CPU
exxinit : 0.97s CPU ( 3 calls, 0.323 s avg)
vexx : 75.72s CPU ( 14 calls, 5.408 s avg)
exxen2 : 21.97s CPU ( 6 calls, 3.661 s avg)
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.07s CPU 0.10s WALL ( 3 calls)
vexx : 5.67s CPU 7.79s WALL ( 22 calls)
exxenergy : 0.58s CPU 0.77s WALL ( 5 calls)
PWSCF : 9.49s CPU 12.79s WALL
This run was terminated on: 17:40:34 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

279
PW/examples/EXX_example/reference/o.gaupbe.1nlcc.out-80
View File

@ -1,15 +1,15 @@
Program PWSCF v.5.0.2 starts on 26Apr2013 at 18:31:40
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:41:48
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
@ -19,7 +19,7 @@
Max angular momentum in pseudopotentials (lmaxx) = 3
IMPORTANT: XC functional enforced from input :
Exchange-correlation = GAUPBE ( 1 420 4 0)
Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
EXX-fraction = 0.24
Any further DFT definition will be discarded
Please, verify this is what you really want
@ -32,18 +32,15 @@
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q point setup nkqs = 1
EXX: grid of k+q points same as grid of k-points
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1836 1836 457 83516 83516 10407
Max 1837 1837 460 83521 83521 10408
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
Tot 1837 1837 459
Generating pointlists ...
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
bravais-lattice index = 1
@ -55,10 +52,11 @@
number of Kohn-Sham states= 4
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
convergence threshold = 5.0E-04
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = GAUPBE ( 1 420 4 0)
Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
EXX-fraction = 0.24
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
@ -76,7 +74,7 @@
PseudoPot. # 1 for read from file:
/home/sjoshua/espresso.20130425/PW/examples/EXX_example/Pseudo/OPBE1nlcc.RRKJ3
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/OPBE1nlcc.RRKJ3
MD5 check sum: 98aaa840951d4fb4252d2544928e2f2f
Pseudo is Norm-conserving + core correction, Zval = 6.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
@ -94,8 +92,7 @@
O 0.200
No symmetry found
(note: 47 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
@ -103,24 +100,17 @@
site n. atom positions (alat units)
1 O tau( 1) = ( 0.0157477 0.0314954 0.0472432 )
number of k points= 2
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.32 Mb ( 5204, 4)
NL pseudopotentials 0.64 Mb ( 5204, 8)
Each V/rho on FFT grid 5.70 Mb ( 186624, 2)
Each G-vector array 0.32 Mb ( 41761)
G-vector shells 0.01 Mb ( 975)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.64 Mb ( 5204, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 22.78 Mb ( 186624, 8)
Estimated max dynamical RAM per process > 66.92Mb
Estimated total allocated dynamical RAM > 267.69Mb
Generating pointlists ...
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000167 0.000000
@ -133,7 +123,9 @@
negative rho (up, down): 3.292E-04 2.194E-04
Starting wfc are 4 randomized atomic wfcs
total cpu time spent up to now is 1.3 secs
total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 26.5 Mb
Self-consistent Calculation
@ -141,42 +133,29 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
negative rho (up, down): 4.734E-05 4.702E-05
Magnetic moment per site:
atom: 1 charge: 5.9976 magn: 1.7591 constr: 0.0000
negative rho (up, down): 4.531E-05 3.906E-05
total cpu time spent up to now is 2.2 secs
total cpu time spent up to now is 1.3 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-24.3438 -9.3507 -9.3505 -9.3491
-24.3436 -9.3506 -9.3505 -9.3490
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-22.3557 -7.5296 -7.5260 -7.5232
-22.3559 -7.5319 -7.5258 -7.5234
highest occupied level (ev): -7.5296
highest occupied, lowest unoccupied level (ev): -7.5319 -7.5258
! total energy = -33.74775969 Ry
Harris-Foulkes estimate = -33.71073017 Ry
estimated scf accuracy < 0.08118253 Ry
The total energy is the sum of the following terms:
one-electron contribution = -35.13471931 Ry
hartree contribution = 18.88085993 Ry
xc contribution = -8.92934225 Ry
ewald contribution = -8.51189244 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.05266561 Ry
total energy = -33.74791411 Ry
Harris-Foulkes estimate = -33.71089232 Ry
estimated scf accuracy < 0.08119133 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
@ -185,54 +164,41 @@
Davidson diagonalization with overlap
ethr = 1.35E-03, avg # of iterations = 1.5
negative rho (up, down): 1.369E-07 3.687E-07
Magnetic moment per site:
atom: 1 charge: 5.9976 magn: 1.9873 constr: 0.0000
negative rho (up, down): 1.454E-07 3.537E-07
total cpu time spent up to now is 3.2 secs
total cpu time spent up to now is 1.8 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-24.8886 -10.3748 -10.3738 -8.8947
-24.9121 -10.3964 -10.3958 -8.9185
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-21.8461 -7.4274 -6.8769 -6.8697
-21.8668 -7.4463 -6.8959 -6.8896
highest occupied level (ev): -7.4274
highest occupied, lowest unoccupied level (ev): -7.4463 -6.8959
! total energy = -33.76083178 Ry
Harris-Foulkes estimate = -33.75255055 Ry
estimated scf accuracy < 0.00677362 Ry
The total energy is the sum of the following terms:
one-electron contribution = -35.19061288 Ry
hartree contribution = 18.94926573 Ry
xc contribution = -9.00671235 Ry
ewald contribution = -8.51189244 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.00087985 Ry
total energy = -33.76087932 Ry
Harris-Foulkes estimate = -33.75261368 Ry
estimated scf accuracy < 0.00682617 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.01 Bohr mag/cell
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.13E-04, avg # of iterations = 2.0
ethr = 1.14E-04, avg # of iterations = 2.0
Magnetic moment per site:
atom: 1 charge: 5.9974 magn: 1.9998 constr: 0.0000
total cpu time spent up to now is 4.3 secs
total cpu time spent up to now is 2.2 secs
End of self-consistent calculation
@ -241,92 +207,71 @@
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-24.9722 -10.6471 -10.6464 -8.5830
-24.9613 -10.6357 -10.6352 -8.5740
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-21.3251 -7.2628 -6.2588 -6.2504
-21.3136 -7.2515 -6.2488 -6.2407
highest occupied level (ev): -7.2628
highest occupied, lowest unoccupied level (ev): -7.2515 -6.2488
! total energy = -33.76217883 Ry
Harris-Foulkes estimate = -33.76198681 Ry
estimated scf accuracy < 0.00017182 Ry
The total energy is the sum of the following terms:
one-electron contribution = -35.17246610 Ry
hartree contribution = 18.93487047 Ry
xc contribution = -9.01269076 Ry
ewald contribution = -8.51189244 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
! total energy = -33.76217431 Ry
Harris-Foulkes estimate = -33.76199144 Ry
estimated scf accuracy < 0.00017288 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
convergence has been achieved in 3 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 5.5 secs
total cpu time spent up to now is 2.8 secs
per-process dynamical memory: 30.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.13E-04, avg # of iterations = 2.0
Magnetic moment per site:
atom: 1 charge: 5.9982 magn: 1.9998 constr: 0.0000
ethr = 1.14E-04, avg # of iterations = 2.0
total cpu time spent up to now is 8.9 secs
total cpu time spent up to now is 4.0 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-28.6425 -13.3150 -13.3142 -11.1106
-28.6571 -13.3290 -13.3283 -11.1248
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-24.2637 -9.7754 -5.2435 -5.2393
-24.2780 -9.7882 -5.2561 -5.2524
highest occupied level (ev): -9.7754
highest occupied, lowest unoccupied level (ev): -9.7882 -5.2561
! total energy = -33.62910436 Ry
Harris-Foulkes estimate = -33.63093527 Ry
estimated scf accuracy < 0.00096663 Ry
The total energy is the sum of the following terms:
one-electron contribution = -37.48613787 Ry
hartree contribution = 19.10731946 Ry
xc contribution = -7.85535061 Ry
ewald contribution = -8.51189244 Ry
- averaged Fock potential = 2.12564617 Ry
+ Fock energy = -1.05809951 Ry
scf correction = 0.05885759 Ry
total energy = -33.62906453 Ry
Harris-Foulkes estimate = -33.63099948 Ry
estimated scf accuracy < 0.00107205 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.61E-05, avg # of iterations = 2.0
ethr = 1.79E-05, avg # of iterations = 2.0
Magnetic moment per site:
atom: 1 charge: 5.9984 magn: 1.9998 constr: 0.0000
total cpu time spent up to now is 12.3 secs
total cpu time spent up to now is 5.3 secs
End of self-consistent calculation
@ -335,90 +280,94 @@
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-28.2691 -12.9610 -12.9604 -10.7356
-28.2650 -12.9567 -12.9561 -10.7314
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-23.8941 -9.4245 -4.9277 -4.9235
-23.8900 -9.4197 -4.9245 -4.9214
highest occupied level (ev): -9.4245
highest occupied, lowest unoccupied level (ev): -9.4197 -4.9245
! total energy = -33.62925914 Ry
Harris-Foulkes estimate = -33.62944699 Ry
estimated scf accuracy < 0.00014819 Ry
The total energy is the sum of the following terms:
one-electron contribution = -37.37668619 Ry
hartree contribution = 19.03935922 Ry
xc contribution = -7.83813924 Ry
ewald contribution = -8.51189244 Ry
- averaged Fock potential = 2.12211950 Ry
+ Fock energy = -1.05809951 Ry
! total energy = -33.62926169 Ry
Harris-Foulkes estimate = -33.62944973 Ry
estimated scf accuracy < 0.00016534 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
convergence has been achieved in 2 iterations
est. exchange err (dexx) = 0.00010775 Ry
End of self-consistent calculation
!! total energy = -33.62937117 Ry
Harris-Foulkes estimate = -33.62955921 Ry
est. exchange err (dexx) = 0.00010948 Ry
- averaged Fock potential = 2.12186279 Ry
+ Fock energy = -1.06405043 Ry
Forces acting on atoms (Ry/au):
EXX self-consistency reached
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000057
Total force = 0.000000 Total SCF correction = 0.000212
Writing output data file o.save
init_run : 1.11s CPU 1.19s WALL ( 1 calls)
electrons : 8.91s CPU 9.79s WALL ( 2 calls)
forces : 0.73s CPU 0.77s WALL ( 1 calls)
init_run : 0.57s CPU 0.74s WALL ( 1 calls)
electrons : 3.24s CPU 4.01s WALL ( 2 calls)
forces : 0.40s CPU 0.50s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.07s CPU 0.09s WALL ( 1 calls)
potinit : 0.65s CPU 0.70s WALL ( 1 calls)
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
potinit : 0.34s CPU 0.44s WALL ( 1 calls)
Called by electrons:
c_bands : 4.51s CPU 5.00s WALL ( 5 calls)
sum_band : 0.52s CPU 0.57s WALL ( 5 calls)
v_of_rho : 4.10s CPU 4.38s WALL ( 7 calls)
mix_rho : 0.15s CPU 0.19s WALL ( 5 calls)
c_bands : 1.42s CPU 1.82s WALL ( 5 calls)
sum_band : 0.18s CPU 0.20s WALL ( 5 calls)
v_of_rho : 2.10s CPU 2.50s WALL ( 7 calls)
mix_rho : 0.06s CPU 0.09s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.05s WALL ( 24 calls)
regterg : 4.47s CPU 4.96s WALL ( 10 calls)
init_us_2 : 0.04s CPU 0.02s WALL ( 30 calls)
regterg : 1.40s CPU 1.79s WALL ( 10 calls)
Called by sum_band:
Called by *egterg:
h_psi : 4.48s CPU 4.97s WALL ( 29 calls)
g_psi : 0.01s CPU 0.01s WALL ( 17 calls)
rdiaghg : 0.01s CPU 0.00s WALL ( 25 calls)
h_psi : 1.40s CPU 1.78s WALL ( 29 calls)
g_psi : 0.00s CPU 0.00s WALL ( 17 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 25 calls)
Called by h_psi:
add_vuspsi : 0.01s CPU 0.01s WALL ( 29 calls)
h_psi:pot : 0.32s CPU 0.39s WALL ( 29 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 29 calls)
vloc_psi : 0.31s CPU 0.38s WALL ( 29 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 29 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 37 calls)
fft : 2.07s CPU 2.26s WALL ( 154 calls)
fftw : 1.02s CPU 1.16s WALL ( 134 calls)
calbec : 0.01s CPU 0.01s WALL ( 43 calls)
fft : 0.72s CPU 1.00s WALL ( 154 calls)
fftw : 0.32s CPU 0.40s WALL ( 134 calls)
fftc : 0.81s CPU 1.02s WALL ( 170 calls)
fftcw : 0.26s CPU 0.36s WALL ( 88 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 2.33s CPU 2.81s WALL ( 610 calls)
fft_scatter : 0.97s CPU 1.58s WALL ( 546 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.34s CPU 0.38s WALL ( 2 calls)
vexx : 3.50s CPU 3.86s WALL ( 12 calls)
exxen2 : 1.24s CPU 1.37s WALL ( 4 calls)
PWSCF : 12.53s CPU 13.70s WALL
exxinit : 0.06s CPU 0.07s WALL ( 2 calls)
vexx : 1.07s CPU 1.38s WALL ( 12 calls)
exxenergy : 0.27s CPU 0.35s WALL ( 3 calls)
This run was terminated on: 18:31:54 26Apr2013
PWSCF : 4.96s CPU 6.19s WALL
This run was terminated on: 17:41:55 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

278
PW/examples/EXX_example/reference/o.hse.1nlcc.out-80
View File

@ -1,42 +1,45 @@
Program PWSCF v.4.3.2 starts on 21Nov2011 at 17:55:21
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:40:54
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
EXPERIMENTAL VERSION WITH EXACT EXCHANGE
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Reading input from stdin
IMPORTANT: XC functional enforced from input :
Exchange-correlation = HSE ( 1 412 4 0)
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
gamma-point specific algorithms are used
Message from routine setup :
BEWARE: nonlinear core correction is not consistent with hybrid XC
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q points same as grid of k-points
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
Tot 1837 1837 459
@ -49,10 +52,11 @@
number of Kohn-Sham states= 4
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
convergence threshold = 5.0E-04
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = HSE ( 1 412 4 0)
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
@ -70,7 +74,7 @@
PseudoPot. # 1 for read from file:
/scratch/dalcorso_sissa/trunk/espresso/examples/EXX_example/Pseudo/OPBE1nlcc.RRKJ3
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/OPBE1nlcc.RRKJ3
MD5 check sum: 98aaa840951d4fb4252d2544928e2f2f
Pseudo is Norm-conserving + core correction, Zval = 6.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
@ -88,8 +92,7 @@
O 0.200
No symmetry found
(note: 47 additional sym.ops. were found but ignored
their fractional transations are incommensurate with FFT grid)
Cartesian axes
@ -97,24 +100,17 @@
site n. atom positions (alat units)
1 O tau( 1) = ( 0.0157477 0.0314954 0.0472432 )
number of k points= 2
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.64 Mb ( 10408, 4)
NL pseudopotentials 1.27 Mb ( 10408, 8)
Each V/rho on FFT grid 11.39 Mb ( 373248, 2)
Each G-vector array 0.64 Mb ( 83519)
G-vector shells 0.01 Mb ( 975)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.27 Mb ( 10408, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 45.56 Mb ( 373248, 8)
Estimated max dynamical RAM per process > 66.92Mb
Estimated total allocated dynamical RAM > 267.69Mb
Generating pointlists ...
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000167 0.000000
@ -124,12 +120,12 @@
starting charge 6.00000, renormalised to 6.00000
negative rho (up, down): 0.329E-03 0.219E-03
Starting wfc are 4 atomic wfcs
negative rho (up, down): 3.292E-04 2.194E-04
Starting wfc are 4 randomized atomic wfcs
total cpu time spent up to now is 1.4 secs
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 83.7 Mb
per-process dynamical memory: 26.5 Mb
Self-consistent Calculation
@ -137,85 +133,72 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
negative rho (up, down): 0.532E-04 0.426E-04
negative rho (up, down): 4.531E-05 3.906E-05
total cpu time spent up to now is 2.9 secs
total cpu time spent up to now is 1.3 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-24.3441 -9.3514 -9.3512 -9.3499
-24.3436 -9.3506 -9.3505 -9.3490
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-22.3562 -7.5362 -7.5323 -7.5290
-22.3559 -7.5319 -7.5258 -7.5234
! total energy = -33.74873854 Ry
Harris-Foulkes estimate = -33.71144360 Ry
estimated scf accuracy < 0.08079053 Ry
highest occupied, lowest unoccupied level (ev): -7.5319 -7.5258
The total energy is the sum of the following terms:
total energy = -33.74791411 Ry
Harris-Foulkes estimate = -33.71089232 Ry
estimated scf accuracy < 0.08119133 Ry
one-electron contribution = -35.08684301 Ry
hartree contribution = 18.83758725 Ry
xc contribution = -8.92021244 Ry
ewald contribution = -8.51189244 Ry
- averaged Fock potential = -0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.06737790 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.35E-03, avg # of iterations = 1.5
negative rho (up, down): 1.454E-07 3.537E-07
total cpu time spent up to now is 1.8 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-24.9121 -10.3964 -10.3958 -8.9185
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-21.8668 -7.4463 -6.8959 -6.8896
highest occupied, lowest unoccupied level (ev): -7.4463 -6.8959
total energy = -33.76087932 Ry
Harris-Foulkes estimate = -33.75261368 Ry
estimated scf accuracy < 0.00682617 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.01 Bohr mag/cell
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.35E-03, avg # of iterations = 1.0
negative rho (up, down): 0.191E-06 0.417E-06
total cpu time spent up to now is 4.3 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-24.9929 -10.4693 -10.4690 -9.0028
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-21.9270 -7.5043 -6.9550 -6.9482
! total energy = -33.76095363 Ry
Harris-Foulkes estimate = -33.75290383 Ry
estimated scf accuracy < 0.00711496 Ry
The total energy is the sum of the following terms:
one-electron contribution = -35.20872408 Ry
hartree contribution = 18.96970121 Ry
xc contribution = -9.01197336 Ry
ewald contribution = -8.51189244 Ry
- averaged Fock potential = -0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = 0.00193504 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.19E-04, avg # of iterations = 2.0
ethr = 1.14E-04, avg # of iterations = 2.0
total cpu time spent up to now is 5.5 secs
Magnetic moment per site:
atom: 1 charge: 5.9974 magn: 1.9998 constr: 0.0000
total cpu time spent up to now is 2.2 secs
End of self-consistent calculation
@ -224,30 +207,48 @@
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-24.9314 -10.6042 -10.6037 -8.5501
-24.9613 -10.6357 -10.6352 -8.5740
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-21.2771 -7.2153 -6.2178 -6.2098
-21.3136 -7.2515 -6.2488 -6.2407
highest occupied, lowest unoccupied level (ev): -7.2515 -6.2488
! total energy = -33.76217431 Ry
Harris-Foulkes estimate = -33.76199144 Ry
estimated scf accuracy < 0.00017288 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
convergence has been achieved in 3 iterations
EXX: now go back to refine exchange calculation
-2.8021320627752750
total cpu time spent up to now is 3.0 secs
per-process dynamical memory: 30.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.19E-04, avg # of iterations = 2.0
ethr = 1.14E-04, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.60E-06, avg # of iterations = 1.0
ethr = 5.00E-06, avg # of iterations = 1.0
total cpu time spent up to now is 13.2 secs
Magnetic moment per site:
atom: 1 charge: 5.9981 magn: 1.9999 constr: 0.0000
total cpu time spent up to now is 4.9 secs
End of self-consistent calculation
@ -256,87 +257,94 @@
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-28.4113 -12.6356 -12.6350 -10.4066
-28.3739 -12.6009 -12.6003 -10.3708
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-23.3589 -8.8895 -4.6379 -4.6324
-2.8021320627752750 -2.8123811852723186 -2.8229343137898226
est. exchange err (dexx) = 0.00015200 Ry
-23.3202 -8.8519 -4.6050 -4.5997
! total energy = -33.22330351 Ry
Harris-Foulkes estimate = -33.22346150 Ry
estimated scf accuracy < 0.00038453 Ry
highest occupied, lowest unoccupied level (ev): -8.8519 -4.6050
The total energy is the sum of the following terms:
one-electron contribution = -38.06993583 Ry
hartree contribution = 19.04408357 Ry
xc contribution = -7.08647284 Ry
ewald contribution = -8.51189244 Ry
- averaged Fock potential = 2.81238119 Ry
+ Fock energy = -1.41146716 Ry
! total energy = -33.22319378 Ry
Harris-Foulkes estimate = -33.22327837 Ry
estimated scf accuracy < 0.00029185 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
!! total energy = -33.22332779 Ry
Harris-Foulkes estimate = -33.22341238 Ry
est. exchange err (dexx) = 0.00013401 Ry
- averaged Fock potential = 2.81259360 Ry
+ Fock energy = -1.41052966 Ry
EXX self-consistency reached
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000358
Total force = 0.000000 Total SCF correction = 0.001799
Writing output data file o.save
init_run : 1.36s CPU 1.40s WALL ( 1 calls)
electrons : 11.81s CPU 12.29s WALL ( 1 calls)
forces : 1.58s CPU 1.59s WALL ( 1 calls)
init_run : 0.56s CPU 0.70s WALL ( 1 calls)
electrons : 2.80s CPU 3.51s WALL ( 2 calls)
forces : 0.51s CPU 0.60s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.10s CPU 0.10s WALL ( 1 calls)
potinit : 0.98s CPU 1.00s WALL ( 1 calls)
wfcinit : 0.03s CPU 0.05s WALL ( 1 calls)
potinit : 0.32s CPU 0.42s WALL ( 1 calls)
Called by electrons:
c_bands : 4.23s CPU 4.31s WALL ( 5 calls)
sum_band : 0.52s CPU 0.52s WALL ( 5 calls)
v_of_rho : 6.43s CPU 6.51s WALL ( 6 calls)
mix_rho : 0.09s CPU 0.10s WALL ( 5 calls)
c_bands : 1.22s CPU 1.63s WALL ( 5 calls)
sum_band : 0.16s CPU 0.21s WALL ( 5 calls)
v_of_rho : 1.98s CPU 2.34s WALL ( 6 calls)
mix_rho : 0.03s CPU 0.05s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.07s WALL ( 24 calls)
regterg : 4.18s CPU 4.25s WALL ( 10 calls)
init_us_2 : 0.02s CPU 0.02s WALL ( 30 calls)
regterg : 1.20s CPU 1.60s WALL ( 10 calls)
Called by sum_band:
Called by *egterg:
h_psi : 4.19s CPU 4.27s WALL ( 26 calls)
g_psi : 0.00s CPU 0.01s WALL ( 14 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 20 calls)
h_psi : 1.20s CPU 1.60s WALL ( 27 calls)
g_psi : 0.00s CPU 0.00s WALL ( 15 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 21 calls)
Called by h_psi:
add_vuspsi : 0.01s CPU 0.02s WALL ( 26 calls)
h_psi:pot : 0.30s CPU 0.42s WALL ( 27 calls)
h_psi:calbec : 0.01s CPU 0.02s WALL ( 27 calls)
vloc_psi : 0.29s CPU 0.40s WALL ( 27 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 27 calls)
General routines
calbec : 0.02s CPU 0.03s WALL ( 34 calls)
fft : 1.63s CPU 1.65s WALL ( 137 calls)
ffts : 1.88s CPU 1.89s WALL ( 156 calls)
fftw : 2.12s CPU 2.12s WALL ( 234 calls)
davcio : 0.00s CPU 0.01s WALL ( 44 calls)
calbec : 0.02s CPU 0.04s WALL ( 41 calls)
fft : 0.62s CPU 0.89s WALL ( 137 calls)
fftw : 0.31s CPU 0.42s WALL ( 126 calls)
fftc : 0.70s CPU 0.92s WALL ( 150 calls)
fftcw : 0.19s CPU 0.28s WALL ( 77 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 0.92s CPU 1.51s WALL ( 490 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.16s CPU 0.18s WALL ( 2 calls)
vexx : 3.13s CPU 3.20s WALL ( 10 calls)
exxen2 : 1.15s CPU 1.15s WALL ( 3 calls)
exxinit : 0.07s CPU 0.08s WALL ( 2 calls)
vexx : 0.90s CPU 1.17s WALL ( 10 calls)
exxenergy : 0.26s CPU 0.32s WALL ( 3 calls)
PWSCF : 14.83s CPU 15.54s WALL
PWSCF : 4.73s CPU 5.88s WALL
This run was terminated on: 17:55:37 21Nov2011
This run was terminated on: 17:41: 0 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

441
PW/examples/EXX_example/reference/o.pbe0.1nlcc.out-80
View File

@ -1,127 +1,50 @@
Program PWSCF v.4.1CVS starts ...
Today is 6Mar2009 at 22:59:17
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:40: 2
!!! EXPERIMENTAL VERSION WITH EXX STUFF !!!
!!! DO NOT USE IT FOR ANY PRODUCTION RUN !!!
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Current dimensions of program pwscf are:
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
!!! XC functional enforced from input :
Exchange-correlation = PBE0 (6484)
!!! Any further DFT definition will be discarded
!!! Please, verify this is what you really want !
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
gamma-point specific algorithms are used
Message from routine setup :
BEWARE: nonlinear core correction is not consistent with hybrid XC
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q points same as grid of k-points
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
tcpu = 0.1 self-consistency for image 0
warning: symmetry operation # 2 not allowed. fractional translation:
-0.0314954 -0.0629909 0.0000000 in crystal coordinates
warning: symmetry operation # 3 not allowed. fractional translation:
-0.0314954 0.0000000 -0.0944863 in crystal coordinates
warning: symmetry operation # 4 not allowed. fractional translation:
0.0000000 -0.0629909 -0.0944863 in crystal coordinates
warning: symmetry operation # 5 not allowed. fractional translation:
0.0157477 -0.0157477 -0.0944863 in crystal coordinates
warning: symmetry operation # 6 not allowed. fractional translation:
-0.0472432 -0.0472432 -0.0944863 in crystal coordinates
warning: symmetry operation # 7 not allowed. fractional translation:
0.0157477 -0.0472432 0.0000000 in crystal coordinates
warning: symmetry operation # 8 not allowed. fractional translation:
-0.0472432 -0.0157477 0.0000000 in crystal coordinates
warning: symmetry operation # 9 not allowed. fractional translation:
0.0314954 -0.0629909 -0.0314954 in crystal coordinates
warning: symmetry operation # 10 not allowed. fractional translation:
-0.0629909 -0.0629909 -0.0629909 in crystal coordinates
warning: symmetry operation # 11 not allowed. fractional translation:
0.0314954 0.0000000 -0.0629909 in crystal coordinates
warning: symmetry operation # 12 not allowed. fractional translation:
-0.0629909 0.0000000 -0.0314954 in crystal coordinates
warning: symmetry operation # 13 not allowed. fractional translation:
-0.0314954 0.0157477 -0.0157477 in crystal coordinates
warning: symmetry operation # 14 not allowed. fractional translation:
-0.0314954 -0.0787386 -0.0787386 in crystal coordinates
warning: symmetry operation # 15 not allowed. fractional translation:
0.0000000 0.0157477 -0.0787386 in crystal coordinates
warning: symmetry operation # 16 not allowed. fractional translation:
0.0000000 -0.0787386 -0.0157477 in crystal coordinates
warning: symmetry operation # 17 not allowed. fractional translation:
0.0157477 0.0157477 -0.0314954 in crystal coordinates
warning: symmetry operation # 18 not allowed. fractional translation:
-0.0472432 0.0157477 -0.0629909 in crystal coordinates
warning: symmetry operation # 19 not allowed. fractional translation:
0.0157477 -0.0787386 -0.0629909 in crystal coordinates
warning: symmetry operation # 20 not allowed. fractional translation:
-0.0472432 -0.0787386 -0.0314954 in crystal coordinates
warning: symmetry operation # 21 not allowed. fractional translation:
0.0314954 -0.0157477 -0.0157477 in crystal coordinates
warning: symmetry operation # 22 not allowed. fractional translation:
0.0314954 -0.0472432 -0.0787386 in crystal coordinates
warning: symmetry operation # 23 not allowed. fractional translation:
-0.0629909 -0.0472432 -0.0157477 in crystal coordinates
warning: symmetry operation # 24 not allowed. fractional translation:
-0.0629909 -0.0157477 -0.0787386 in crystal coordinates
warning: symmetry operation # 25 not allowed. fractional translation:
-0.0314954 -0.0629909 -0.0944863 in crystal coordinates
warning: symmetry operation # 26 not allowed. fractional translation:
0.0000000 0.0000000 -0.0944863 in crystal coordinates
warning: symmetry operation # 27 not allowed. fractional translation:
0.0000000 -0.0629909 0.0000000 in crystal coordinates
warning: symmetry operation # 28 not allowed. fractional translation:
-0.0314954 0.0000000 0.0000000 in crystal coordinates
warning: symmetry operation # 29 not allowed. fractional translation:
-0.0472432 -0.0472432 0.0000000 in crystal coordinates
warning: symmetry operation # 30 not allowed. fractional translation:
0.0157477 -0.0157477 0.0000000 in crystal coordinates
warning: symmetry operation # 31 not allowed. fractional translation:
-0.0472432 -0.0157477 -0.0944863 in crystal coordinates
warning: symmetry operation # 32 not allowed. fractional translation:
0.0157477 -0.0472432 -0.0944863 in crystal coordinates
warning: symmetry operation # 33 not allowed. fractional translation:
-0.0629909 0.0000000 -0.0629909 in crystal coordinates
warning: symmetry operation # 34 not allowed. fractional translation:
0.0314954 0.0000000 -0.0314954 in crystal coordinates
warning: symmetry operation # 35 not allowed. fractional translation:
-0.0629909 -0.0629909 -0.0314954 in crystal coordinates
warning: symmetry operation # 36 not allowed. fractional translation:
0.0314954 -0.0629909 -0.0629909 in crystal coordinates
warning: symmetry operation # 37 not allowed. fractional translation:
0.0000000 -0.0787386 -0.0787386 in crystal coordinates
warning: symmetry operation # 38 not allowed. fractional translation:
0.0000000 0.0157477 -0.0157477 in crystal coordinates
warning: symmetry operation # 39 not allowed. fractional translation:
-0.0314954 -0.0787386 -0.0157477 in crystal coordinates
warning: symmetry operation # 40 not allowed. fractional translation:
-0.0314954 0.0157477 -0.0787386 in crystal coordinates
warning: symmetry operation # 41 not allowed. fractional translation:
-0.0472432 -0.0787386 -0.0629909 in crystal coordinates
warning: symmetry operation # 42 not allowed. fractional translation:
0.0157477 -0.0787386 -0.0314954 in crystal coordinates
warning: symmetry operation # 43 not allowed. fractional translation:
-0.0472432 0.0157477 -0.0314954 in crystal coordinates
warning: symmetry operation # 44 not allowed. fractional translation:
0.0157477 0.0157477 -0.0629909 in crystal coordinates
warning: symmetry operation # 45 not allowed. fractional translation:
-0.0629909 -0.0472432 -0.0787386 in crystal coordinates
warning: symmetry operation # 46 not allowed. fractional translation:
-0.0629909 -0.0157477 -0.0157477 in crystal coordinates
warning: symmetry operation # 47 not allowed. fractional translation:
0.0314954 -0.0157477 -0.0787386 in crystal coordinates
warning: symmetry operation # 48 not allowed. fractional translation:
0.0314954 -0.0472432 -0.0157477 in crystal coordinates
EXX : q-grid dimensions are 1 1 1
EXX : q->0 dealt with 8/7 -1/7 trick
EXX GRID CHECK SUCCESSFUL
EXX GRID CHECK SUCCESSFUL
bravais-lattice index = 1
lattice parameter (a_0) = 12.0000 a.u.
lattice parameter (alat) = 12.0000 a.u.
unit-cell volume = 1728.0000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
@ -129,26 +52,30 @@
number of Kohn-Sham states= 4
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
convergence threshold = 5.0E-04
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE0 (6484)
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for read from file OPBE1nlcc.RRKJ3
PseudoPot. # 1 for read from file:
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/OPBE1nlcc.RRKJ3
MD5 check sum: 98aaa840951d4fb4252d2544928e2f2f
Pseudo is Norm-conserving + core correction, Zval = 6.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
Using radial grid of 1095 points, 4 beta functions with:
@ -164,31 +91,26 @@
atomic species magnetization
O 0.200
No symmetry!
No symmetry found
Cartesian axes
site n. atom positions (a_0 units)
1 O tau( 1) = ( 0.0157477 0.0314954 0.0472432 )
site n. atom positions (alat units)
1 O tau( 1) = ( 0.0157477 0.0314954 0.0472432 )
number of k points= 2
cart. coord. in units 2pi/a_0
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
G cutoff = 1167.2200 ( 83519 G-vectors) FFT grid: ( 72, 72, 72)
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.64 Mb ( 10408, 4)
NL pseudopotentials 1.27 Mb ( 10408, 8)
Each V/rho on FFT grid 11.39 Mb ( 373248, 2)
Each G-vector array 0.64 Mb ( 83519)
G-vector shells 0.01 Mb ( 975)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.27 Mb ( 10408, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 45.56 Mb ( 373248, 8)
Estimated max dynamical RAM per process > 66.92Mb
Estimated total allocated dynamical RAM > 267.69Mb
Generating pointlists ...
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000167 0.000000
@ -198,12 +120,12 @@
starting charge 6.00000, renormalised to 6.00000
negative rho (up, down): 0.329E-03 0.219E-03
Starting wfc are 4 atomic wfcs
negative rho (up, down): 3.292E-04 2.194E-04
Starting wfc are 4 randomized atomic wfcs
total cpu time spent up to now is 6.23 secs
total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 54.6 Mb
per-process dynamical memory: 26.5 Mb
Self-consistent Calculation
@ -211,85 +133,72 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
negative rho (up, down): 0.532E-04 0.426E-04
negative rho (up, down): 4.531E-05 3.906E-05
total cpu time spent up to now is 10.90 secs
total cpu time spent up to now is 1.2 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-24.3441 -9.3514 -9.3512 -9.3499
-24.3436 -9.3506 -9.3505 -9.3490
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-22.3562 -7.5362 -7.5323 -7.5290
-22.3559 -7.5319 -7.5258 -7.5234
! total energy = -33.74873854 Ry
Harris-Foulkes estimate = -33.71144360 Ry
estimated scf accuracy < 0.08079053 Ry
highest occupied, lowest unoccupied level (ev): -7.5319 -7.5258
The total energy is the sum of the following terms:
total energy = -33.74791411 Ry
Harris-Foulkes estimate = -33.71089232 Ry
estimated scf accuracy < 0.08119133 Ry
one-electron contribution = -35.08684301 Ry
hartree contribution = 18.83758725 Ry
xc contribution = -8.92021244 Ry
ewald contribution = -8.51189244 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.06737790 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.35E-03, avg # of iterations = 1.5
negative rho (up, down): 1.454E-07 3.537E-07
total cpu time spent up to now is 1.7 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-24.9121 -10.3964 -10.3958 -8.9185
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-21.8668 -7.4463 -6.8959 -6.8896
highest occupied, lowest unoccupied level (ev): -7.4463 -6.8959
total energy = -33.76087932 Ry
Harris-Foulkes estimate = -33.75261368 Ry
estimated scf accuracy < 0.00682617 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.01 Bohr mag/cell
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.35E-03, avg # of iterations = 1.0
negative rho (up, down): 0.191E-06 0.417E-06
total cpu time spent up to now is 15.61 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-24.9929 -10.4693 -10.4690 -9.0028
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-21.9270 -7.5043 -6.9550 -6.9482
! total energy = -33.76095363 Ry
Harris-Foulkes estimate = -33.75290383 Ry
estimated scf accuracy < 0.00711496 Ry
The total energy is the sum of the following terms:
one-electron contribution = -35.20872408 Ry
hartree contribution = 18.96970121 Ry
xc contribution = -9.01197336 Ry
ewald contribution = -8.51189244 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = 0.00193504 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.19E-04, avg # of iterations = 2.0
ethr = 1.14E-04, avg # of iterations = 2.0
total cpu time spent up to now is 20.34 secs
Magnetic moment per site:
atom: 1 charge: 5.9974 magn: 1.9998 constr: 0.0000
total cpu time spent up to now is 2.2 secs
End of self-consistent calculation
@ -298,34 +207,48 @@
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-24.9314 -10.6042 -10.6037 -8.5501
-24.9613 -10.6357 -10.6352 -8.5740
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-21.2771 -7.2153 -6.2178 -6.2098
1.59576912160573 1.59576912160573
EXX divergence ( 1)= -700.4071 0.1250
exx_div : 0.02s CPU
! EXXALFA SET TO 0.250000000000000
NOW GO BACK TO REFINE HYBRID CALCULATION
-3.15985796672814
-21.3136 -7.2515 -6.2488 -6.2407
highest occupied, lowest unoccupied level (ev): -7.2515 -6.2488
! total energy = -33.76217431 Ry
Harris-Foulkes estimate = -33.76199144 Ry
estimated scf accuracy < 0.00017288 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
convergence has been achieved in 3 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 2.7 secs
per-process dynamical memory: 30.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.19E-04, avg # of iterations = 2.0
ethr = 1.14E-04, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.94E-06, avg # of iterations = 1.0
ethr = 4.59E-06, avg # of iterations = 1.0
total cpu time spent up to now is 51.81 secs
Magnetic moment per site:
atom: 1 charge: 5.9981 magn: 1.9999 constr: 0.0000
total cpu time spent up to now is 4.5 secs
End of self-consistent calculation
@ -334,81 +257,95 @@ EXX divergence ( 1)= -700.4071 0.1250
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-28.8089 -13.0294 -13.0288 -10.8006
-28.7715 -12.9948 -12.9941 -10.7648
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-23.7646 -9.2970 -4.2355 -4.2298
-3.15985796672814 -3.16932838530962 -3.17917890986216
dexx = 0.00019005 Ry
-23.7259 -9.2593 -4.2028 -4.1971
! total energy = -33.20114402 Ry
Harris-Foulkes estimate = -33.20134902 Ry
estimated scf accuracy < 0.00034305 Ry
highest occupied, lowest unoccupied level (ev): -9.2593 -4.2028
The total energy is the sum of the following terms:
one-electron contribution = -38.41841547 Ry
hartree contribution = 19.03268094 Ry
xc contribution = -6.88325598 Ry
ewald contribution = -8.51189244 Ry
- averaged Fock potential = 3.16932839 Ry
+ Fock energy = -1.58958945 Ry
! total energy = -33.20099302 Ry
Harris-Foulkes estimate = -33.20113257 Ry
estimated scf accuracy < 0.00026757 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
!! total energy = -33.20116229 Ry
Harris-Foulkes estimate = -33.20130184 Ry
est. exchange err (dexx) = 0.00016927 Ry
- averaged Fock potential = 3.16961066 Ry
+ Fock energy = -1.58871892 Ry
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
EXX self-consistency reached
Total force = 0.000000 Total SCF correction = 0.000253
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.002048
Writing output data file o.save
Writing output data file o.save
PWSCF : 0m58.60s CPU time, 1m 0.63s wall time
init_run : 6.16s CPU
electrons : 47.99s CPU
forces : 3.21s CPU
init_run : 0.58s CPU 0.73s WALL ( 1 calls)
electrons : 2.63s CPU 3.22s WALL ( 2 calls)
forces : 0.35s CPU 0.45s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.50s CPU
potinit : 4.24s CPU
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
potinit : 0.35s CPU 0.42s WALL ( 1 calls)
Called by electrons:
c_bands : 23.69s CPU ( 5 calls, 4.737 s avg)
sum_band : 2.23s CPU ( 5 calls, 0.447 s avg)
v_of_rho : 17.61s CPU ( 6 calls, 2.936 s avg)
mix_rho : 0.61s CPU ( 5 calls, 0.123 s avg)
c_bands : 1.26s CPU 1.55s WALL ( 5 calls)
sum_band : 0.17s CPU 0.22s WALL ( 5 calls)
v_of_rho : 1.64s CPU 1.99s WALL ( 6 calls)
mix_rho : 0.04s CPU 0.05s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.28s CPU ( 24 calls, 0.012 s avg)
regterg : 23.44s CPU ( 10 calls, 2.344 s avg)
init_us_2 : 0.01s CPU 0.02s WALL ( 30 calls)
regterg : 1.24s CPU 1.52s WALL ( 10 calls)
Called by sum_band:
Called by *egterg:
h_psi : 23.65s CPU ( 26 calls, 0.910 s avg)
g_psi : 0.07s CPU ( 14 calls, 0.005 s avg)
rdiaghg : 0.00s CPU ( 20 calls, 0.000 s avg)
h_psi : 1.24s CPU 1.51s WALL ( 27 calls)
g_psi : 0.00s CPU 0.00s WALL ( 15 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 21 calls)
Called by h_psi:
add_vuspsi : 0.03s CPU ( 26 calls, 0.001 s avg)
h_psi:pot : 0.32s CPU 0.39s WALL ( 27 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 27 calls)
vloc_psi : 0.30s CPU 0.38s WALL ( 27 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 27 calls)
General routines
calbec : 0.06s CPU ( 34 calls, 0.002 s avg)
cft3 : 11.95s CPU ( 127 calls, 0.094 s avg)
cft3s : 24.39s CPU ( 390 calls, 0.063 s avg)
davcio : 0.00s CPU ( 44 calls, 0.000 s avg)
calbec : 0.02s CPU 0.01s WALL ( 41 calls)
fft : 0.61s CPU 0.83s WALL ( 137 calls)
fftw : 0.33s CPU 0.39s WALL ( 126 calls)
fftc : 0.70s CPU 0.89s WALL ( 150 calls)
fftcw : 0.20s CPU 0.25s WALL ( 77 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 0.91s CPU 1.33s WALL ( 490 calls)
EXX routines
exx_grid : 0.00s CPU
exxinit : 0.65s CPU ( 2 calls, 0.323 s avg)
vexx : 17.89s CPU ( 10 calls, 1.789 s avg)
exxen2 : 6.34s CPU ( 3 calls, 2.113 s avg)
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.06s CPU 0.08s WALL ( 2 calls)
vexx : 0.92s CPU 1.12s WALL ( 10 calls)
exxenergy : 0.23s CPU 0.32s WALL ( 3 calls)
PWSCF : 4.23s CPU 5.32s WALL
This run was terminated on: 17:40: 7 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

301
PW/examples/EXX_example/reference/o2.gaupbe.1nlcc.out-80
View File

@ -1,15 +1,15 @@
Program PWSCF v.5.0.2 starts on 26Apr2013 at 18:33:48
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:42:31
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
@ -21,7 +21,7 @@ Warning: card / ignored
Max angular momentum in pseudopotentials (lmaxx) = 3
IMPORTANT: XC functional enforced from input :
Exchange-correlation = GAUPBE ( 1 420 4 0)
Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
EXX-fraction = 0.24
Any further DFT definition will be discarded
Please, verify this is what you really want
@ -34,18 +34,15 @@ Warning: card / ignored
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q point setup nkqs = 1
EXX: grid of k+q points same as grid of k-points
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1836 1836 457 83516 83516 10407
Max 1837 1837 460 83521 83521 10408
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
Tot 1837 1837 459
Generating pointlists ...
new r_m : 0.0783 (alat units) 0.9392 (a.u.) for type 1
bravais-lattice index = 1
@ -57,10 +54,11 @@ Warning: card / ignored
number of Kohn-Sham states= 8
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
convergence threshold = 5.0E-04
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = GAUPBE ( 1 420 4 0)
Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
EXX-fraction = 0.24
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
@ -78,7 +76,7 @@ Warning: card / ignored
PseudoPot. # 1 for read from file:
/home/sjoshua/espresso.20130425/PW/examples/EXX_example/Pseudo/OPBE1nlcc.RRKJ3
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/OPBE1nlcc.RRKJ3
MD5 check sum: 98aaa840951d4fb4252d2544928e2f2f
Pseudo is Norm-conserving + core correction, Zval = 6.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
@ -105,24 +103,17 @@ Warning: card / ignored
1 O tau( 1) = ( 0.0547706 0.0547706 0.0547706 )
2 O tau( 2) = ( -0.0547706 -0.0547706 -0.0547706 )
number of k points= 2
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.64 Mb ( 5204, 8)
NL pseudopotentials 1.27 Mb ( 5204, 16)
Each V/rho on FFT grid 5.70 Mb ( 186624, 2)
Each G-vector array 0.32 Mb ( 41761)
G-vector shells 0.01 Mb ( 975)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.27 Mb ( 5204, 32)
Each subspace H/S matrix 0.01 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 8)
Arrays for rho mixing 22.78 Mb ( 186624, 8)
Estimated max dynamical RAM per process > 109.15Mb
Estimated total allocated dynamical RAM > 436.60Mb
Generating pointlists ...
new r_m : 0.0783 (alat units) 0.9392 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000243 0.000000
@ -135,7 +126,9 @@ Warning: card / ignored
negative rho (up, down): 3.227E-04 2.151E-04
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 1.7 secs
total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 27.0 Mb
Self-consistent Calculation
@ -147,45 +140,31 @@ Warning: card / ignored
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.63E-04, avg # of iterations = 3.5
ethr = 4.64E-04, avg # of iterations = 3.5
negative rho (up, down): 4.913E-05 3.534E-05
Magnetic moment per site:
atom: 1 charge: 2.8888 magn: 0.5544 constr: 0.0000
atom: 2 charge: 2.8889 magn: 0.5545 constr: 0.0000
negative rho (up, down): 4.955E-05 3.489E-05
total cpu time spent up to now is 4.2 secs
total cpu time spent up to now is 1.8 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-32.6923 -20.7799 -14.1740 -13.2354 -13.2354 -6.4849 -6.4849 1.3975
-32.6923 -20.7799 -14.1739 -13.2354 -13.2354 -6.4849 -6.4849 1.4054
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.5093 -18.7553 -12.1688 -11.3460 -11.3460 -4.5457 -4.5457 -1.6724
-30.5093 -18.7553 -12.1688 -11.3460 -11.3460 -4.5457 -4.5457 -1.6747
highest occupied level (ev): -6.4849
highest occupied, lowest unoccupied level (ev): -6.4849 -4.5457
! total energy = -67.95768530 Ry
Harris-Foulkes estimate = -67.95565518 Ry
estimated scf accuracy < 0.05496130 Ry
The total energy is the sum of the following terms:
one-electron contribution = -99.67134637 Ry
hartree contribution = 51.91236283 Ry
xc contribution = -18.29183467 Ry
ewald contribution = -1.98727073 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = 0.08040364 Ry
total energy = -67.95768707 Ry
Harris-Foulkes estimate = -67.95565441 Ry
estimated scf accuracy < 0.05495672 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
@ -194,56 +173,42 @@ Warning: card / ignored
Davidson diagonalization with overlap
ethr = 4.58E-04, avg # of iterations = 2.0
negative rho (up, down): 3.417E-06 2.089E-06
Magnetic moment per site:
atom: 1 charge: 2.8845 magn: 0.5536 constr: 0.0000
atom: 2 charge: 2.8844 magn: 0.5538 constr: 0.0000
negative rho (up, down): 3.503E-06 2.069E-06
total cpu time spent up to now is 5.7 secs
total cpu time spent up to now is 2.4 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-32.8240 -19.9720 -13.1684 -13.0926 -13.0925 -6.1952 -6.1951 1.4783
-32.8249 -19.9727 -13.1691 -13.0931 -13.0931 -6.1958 -6.1958 1.5018
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-31.2625 -18.0517 -11.8377 -11.1943 -11.1943 -3.9948 -3.9947 -1.6509
-31.2635 -18.0524 -11.8385 -11.1950 -11.1950 -3.9955 -3.9954 -1.6520
highest occupied level (ev): -6.1951
highest occupied, lowest unoccupied level (ev): -6.1958 -3.9955
! total energy = -67.96920527 Ry
Harris-Foulkes estimate = -67.96567598 Ry
estimated scf accuracy < 0.00293409 Ry
The total energy is the sum of the following terms:
one-electron contribution = -99.60031686 Ry
hartree contribution = 51.90985370 Ry
xc contribution = -18.29036648 Ry
ewald contribution = -1.98727073 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.00110490 Ry
total energy = -67.96920647 Ry
Harris-Foulkes estimate = -67.96567941 Ry
estimated scf accuracy < 0.00293416 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.04 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.45E-05, avg # of iterations = 5.0
Magnetic moment per site:
atom: 1 charge: 2.8863 magn: 0.5564 constr: 0.0000
atom: 2 charge: 2.8868 magn: 0.5561 constr: 0.0000
ethr = 2.45E-05, avg # of iterations = 5.5
total cpu time spent up to now is 7.4 secs
Magnetic moment per site:
atom: 1 charge: 2.8857 magn: 0.5566 constr: 0.0000
atom: 2 charge: 2.8874 magn: 0.5559 constr: 0.0000
total cpu time spent up to now is 3.0 secs
End of self-consistent calculation
@ -252,51 +217,72 @@ Warning: card / ignored
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-32.6789 -19.9901 -13.0947 -13.0880 -13.0879 -6.2611 -6.2610 -1.7576
-32.6782 -19.9898 -13.0944 -13.0875 -13.0875 -6.2606 -6.2606 -1.7574
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-31.3276 -18.1043 -12.0184 -11.1604 -11.1604 -3.9299 -3.9299 -1.6555
-31.3269 -18.1041 -12.0181 -11.1600 -11.1600 -3.9296 -3.9296 -1.6556
highest occupied level (ev): -6.2610
highest occupied, lowest unoccupied level (ev): -6.2606 -3.9296
! total energy = -67.96998271 Ry
Harris-Foulkes estimate = -67.96959217 Ry
estimated scf accuracy < 0.00026997 Ry
The total energy is the sum of the following terms:
one-electron contribution = -99.63843878 Ry
hartree contribution = 51.95885185 Ry
xc contribution = -18.30312505 Ry
ewald contribution = -1.98727073 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
! total energy = -67.96998179 Ry
Harris-Foulkes estimate = -67.96959227 Ry
estimated scf accuracy < 0.00027622 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.04 Bohr mag/cell
convergence has been achieved in 3 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 10.1 secs
total cpu time spent up to now is 3.9 secs
per-process dynamical memory: 37.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.45E-05, avg # of iterations = 3.0
Magnetic moment per site:
atom: 1 charge: 2.8902 magn: 0.5631 constr: 0.0000
atom: 2 charge: 2.8890 magn: 0.5634 constr: 0.0000
total cpu time spent up to now is 23.8 secs
total cpu time spent up to now is 7.9 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-36.2147 -23.2598 -15.8239 -15.8239 -15.3463 -8.6508 -8.6508 -1.6737
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-34.8113 -20.8536 -14.2873 -12.9596 -12.9596 -3.3860 -3.3860 -1.5852
highest occupied, lowest unoccupied level (ev): -8.6508 -3.3860
total energy = -67.64314427 Ry
Harris-Foulkes estimate = -67.64454425 Ry
estimated scf accuracy < 0.00050041 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.17E-06, avg # of iterations = 2.0
Magnetic moment per site:
atom: 1 charge: 2.8796 magn: 0.5647 constr: 0.0000
atom: 2 charge: 2.8869 magn: 0.5616 constr: 0.0000
total cpu time spent up to now is 11.3 secs
End of self-consistent calculation
@ -305,91 +291,96 @@ Warning: card / ignored
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-36.2164 -23.2594 -15.8248 -15.8248 -15.3472 -8.6512 -8.6512 -1.6733
-36.0347 -23.0702 -15.6558 -15.6558 -15.1479 -8.4815 -8.4815 -1.6630
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-34.8140 -20.8528 -14.2863 -12.9608 -12.9608 -3.3866 -3.3866 -1.5852
-34.6275 -20.6530 -14.0972 -12.7822 -12.7822 -3.2035 -3.2035 -1.5883
highest occupied level (ev): -8.6512
highest occupied, lowest unoccupied level (ev): -8.4815 -3.2035
! total energy = -67.64264313 Ry
Harris-Foulkes estimate = -67.64453501 Ry
estimated scf accuracy < 0.00047354 Ry
The total energy is the sum of the following terms:
one-electron contribution = -104.02574638 Ry
hartree contribution = 52.20211936 Ry
xc contribution = -15.92029411 Ry
ewald contribution = -1.98727073 Ry
- averaged Fock potential = 4.18789718 Ry
+ Fock energy = -2.08854873 Ry
! total energy = -67.64294486 Ry
Harris-Foulkes estimate = -67.64327122 Ry
estimated scf accuracy < 0.00011362 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
absolute magnetization = 2.07 Bohr mag/cell
convergence has been achieved in 1 iterations
est. exchange err (dexx) = 0.00027604 Ry
convergence has been achieved in 2 iterations
End of self-consistent calculation
!! total energy = -67.64319328 Ry
Harris-Foulkes estimate = -67.64351964 Ry
est. exchange err (dexx) = 0.00024842 Ry
- averaged Fock potential = 4.18585849 Ry
+ Fock energy = -2.09757826 Ry
Forces acting on atoms (Ry/au):
EXX self-consistency reached
atom 1 type 1 force = -0.01770948 -0.01770948 -0.01770948
atom 2 type 1 force = 0.01770948 0.01770948 0.01770948
Forces acting on atoms (Cartesian axes, Ry/au):
Total force = 0.043379 Total SCF correction = 0.003535
atom 1 type 1 force = -0.01854131 -0.01854131 -0.01854131
atom 2 type 1 force = 0.01854131 0.01854131 0.01854131
Total force = 0.045417 Total SCF correction = 0.021767
SCF correction compared to forces is large: reduce conv_thr to get better values
Writing output data file o2.save
init_run : 1.51s CPU 1.62s WALL ( 1 calls)
electrons : 17.47s CPU 19.31s WALL ( 2 calls)
forces : 0.83s CPU 0.89s WALL ( 1 calls)
init_run : 0.65s CPU 0.78s WALL ( 1 calls)
electrons : 7.62s CPU 9.72s WALL ( 2 calls)
forces : 0.45s CPU 0.52s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.18s CPU 0.21s WALL ( 1 calls)
potinit : 0.75s CPU 0.81s WALL ( 1 calls)
wfcinit : 0.06s CPU 0.07s WALL ( 1 calls)
potinit : 0.36s CPU 0.42s WALL ( 1 calls)
Called by electrons:
c_bands : 12.22s CPU 13.52s WALL ( 5 calls)
sum_band : 0.88s CPU 0.99s WALL ( 5 calls)
v_of_rho : 3.94s CPU 4.25s WALL ( 6 calls)
mix_rho : 0.14s CPU 0.18s WALL ( 5 calls)
c_bands : 5.60s CPU 7.20s WALL ( 6 calls)
sum_band : 0.30s CPU 0.42s WALL ( 6 calls)
v_of_rho : 2.16s CPU 2.61s WALL ( 7 calls)
mix_rho : 0.07s CPU 0.09s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.07s WALL ( 24 calls)
regterg : 12.13s CPU 13.44s WALL ( 10 calls)
init_us_2 : 0.02s CPU 0.03s WALL ( 34 calls)
regterg : 5.59s CPU 7.16s WALL ( 12 calls)
Called by sum_band:
Called by *egterg:
h_psi : 12.11s CPU 13.41s WALL ( 49 calls)
g_psi : 0.03s CPU 0.02s WALL ( 37 calls)
rdiaghg : 0.02s CPU 0.02s WALL ( 43 calls)
h_psi : 5.50s CPU 7.06s WALL ( 56 calls)
g_psi : 0.00s CPU 0.00s WALL ( 42 calls)
rdiaghg : 0.00s CPU 0.01s WALL ( 50 calls)
Called by h_psi:
add_vuspsi : 0.03s CPU 0.03s WALL ( 49 calls)
h_psi:pot : 0.90s CPU 1.10s WALL ( 56 calls)
h_psi:calbec : 0.06s CPU 0.07s WALL ( 56 calls)
vloc_psi : 0.81s CPU 1.00s WALL ( 56 calls)
add_vuspsi : 0.03s CPU 0.03s WALL ( 56 calls)
General routines
calbec : 0.05s CPU 0.05s WALL ( 57 calls)
fft : 2.14s CPU 2.37s WALL ( 137 calls)
fftw : 2.62s CPU 3.14s WALL ( 298 calls)
calbec : 0.08s CPU 0.10s WALL ( 70 calls)
fft : 0.75s CPU 1.16s WALL ( 158 calls)
fftw : 0.81s CPU 1.06s WALL ( 354 calls)
fftc : 3.89s CPU 5.17s WALL ( 813 calls)
fftcw : 0.42s CPU 0.61s WALL ( 185 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 5.32s CPU 6.67s WALL ( 1133 calls)
fft_scatter : 2.90s CPU 4.71s WALL ( 1510 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.61s CPU 0.71s WALL ( 2 calls)
vexx : 9.47s CPU 10.33s WALL ( 8 calls)
exxen2 : 4.36s CPU 4.73s WALL ( 3 calls)
PWSCF : 24.29s CPU 26.73s WALL
exxinit : 0.08s CPU 0.10s WALL ( 2 calls)
vexx : 4.60s CPU 5.95s WALL ( 14 calls)
exxenergy : 0.97s CPU 1.26s WALL ( 3 calls)
This run was terminated on: 18:34:15 26Apr2013
PWSCF : 10.22s CPU 12.92s WALL
This run was terminated on: 17:42:44 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

267
PW/examples/EXX_example/reference/o2.hse.1nlcc.out-80
View File

@ -1,44 +1,47 @@
Program PWSCF v.4.3.2 starts on 21Nov2011 at 17:57:18
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:41:35
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
EXPERIMENTAL VERSION WITH EXACT EXCHANGE
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
Warning: card / ignored
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Reading input from stdin
Warning: card &IONS ignored
Warning: card / ignored
IMPORTANT: XC functional enforced from input :
Exchange-correlation = HSE ( 1 412 4 0)
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
gamma-point specific algorithms are used
Message from routine setup :
BEWARE: nonlinear core correction is not consistent with hybrid XC
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q points same as grid of k-points
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
Tot 1837 1837 459
@ -51,10 +54,11 @@ Warning: card / ignored
number of Kohn-Sham states= 8
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
convergence threshold = 5.0E-04
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = HSE ( 1 412 4 0)
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
@ -72,7 +76,7 @@ Warning: card / ignored
PseudoPot. # 1 for read from file:
/scratch/dalcorso_sissa/trunk/espresso/examples/EXX_example/Pseudo/OPBE1nlcc.RRKJ3
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/OPBE1nlcc.RRKJ3
MD5 check sum: 98aaa840951d4fb4252d2544928e2f2f
Pseudo is Norm-conserving + core correction, Zval = 6.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
@ -99,24 +103,17 @@ Warning: card / ignored
1 O tau( 1) = ( 0.0547706 0.0547706 0.0547706 )
2 O tau( 2) = ( -0.0547706 -0.0547706 -0.0547706 )
number of k points= 2
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.27 Mb ( 10408, 8)
NL pseudopotentials 2.54 Mb ( 10408, 16)
Each V/rho on FFT grid 11.39 Mb ( 373248, 2)
Each G-vector array 0.64 Mb ( 83519)
G-vector shells 0.01 Mb ( 975)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.54 Mb ( 10408, 32)
Each subspace H/S matrix 0.01 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 8)
Arrays for rho mixing 45.56 Mb ( 373248, 8)
Estimated max dynamical RAM per process > 109.15Mb
Estimated total allocated dynamical RAM > 436.60Mb
Generating pointlists ...
new r_m : 0.0783 (alat units) 0.9392 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000243 0.000000
@ -126,12 +123,12 @@ Warning: card / ignored
starting charge 12.00000, renormalised to 12.00000
negative rho (up, down): 0.323E-03 0.215E-03
Starting wfc are 8 atomic wfcs
negative rho (up, down): 3.227E-04 2.151E-04
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 1.5 secs
total cpu time spent up to now is 0.9 secs
per-process dynamical memory: 85.6 Mb
per-process dynamical memory: 27.0 Mb
Self-consistent Calculation
@ -143,87 +140,75 @@ Warning: card / ignored
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.65E-04, avg # of iterations = 1.0
ethr = 4.64E-04, avg # of iterations = 3.5
negative rho (up, down): 0.531E-04 0.376E-04
negative rho (up, down): 4.955E-05 3.489E-05
total cpu time spent up to now is 4.1 secs
total cpu time spent up to now is 1.8 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-32.6923 -20.7800 -14.1740 -13.2354 -13.2354 -6.4847 -6.4847 1.4050
-32.6923 -20.7799 -14.1739 -13.2354 -13.2354 -6.4849 -6.4849 1.4054
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.5093 -18.7553 -12.1687 -11.3460 -11.3460 -4.5458 -4.5458 1.7194
-30.5093 -18.7553 -12.1688 -11.3460 -11.3460 -4.5457 -4.5457 -1.6747
! total energy = -67.95761579 Ry
Harris-Foulkes estimate = -67.95564302 Ry
estimated scf accuracy < 0.05515757 Ry
highest occupied, lowest unoccupied level (ev): -6.4849 -4.5457
The total energy is the sum of the following terms:
one-electron contribution = -99.69976452 Ry
hartree contribution = 51.93688919 Ry
xc contribution = -18.29642990 Ry
ewald contribution = -1.98727073 Ry
- averaged Fock potential = -0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = 0.08896017 Ry
total energy = -67.95768707 Ry
Harris-Foulkes estimate = -67.95565441 Ry
estimated scf accuracy < 0.05495672 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.60E-04, avg # of iterations = 2.0
ethr = 4.58E-04, avg # of iterations = 2.0
negative rho (up, down): 0.377E-05 0.261E-05
negative rho (up, down): 3.503E-06 2.069E-06
total cpu time spent up to now is 5.8 secs
total cpu time spent up to now is 2.4 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-32.7925 -19.9482 -13.1441 -13.0673 -13.0673 -6.1698 -6.1698 1.5074
-32.8249 -19.9727 -13.1691 -13.0931 -13.0931 -6.1958 -6.1958 1.5018
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-31.2298 -18.0271 -11.8130 -11.1681 -11.1681 -3.9691 -3.9691 1.7669
-31.2635 -18.0524 -11.8385 -11.1950 -11.1950 -3.9955 -3.9954 -1.6520
! total energy = -67.96920055 Ry
Harris-Foulkes estimate = -67.96571078 Ry
estimated scf accuracy < 0.00295181 Ry
highest occupied, lowest unoccupied level (ev): -6.1958 -3.9955
The total energy is the sum of the following terms:
one-electron contribution = -99.59380876 Ry
hartree contribution = 51.91022629 Ry
xc contribution = -18.29021966 Ry
ewald contribution = -1.98727073 Ry
- averaged Fock potential = -0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.00812770 Ry
total energy = -67.96920647 Ry
Harris-Foulkes estimate = -67.96567941 Ry
estimated scf accuracy < 0.00293416 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.46E-05, avg # of iterations = 2.5
ethr = 2.45E-05, avg # of iterations = 5.5
total cpu time spent up to now is 7.4 secs
Magnetic moment per site:
atom: 1 charge: 2.8857 magn: 0.5566 constr: 0.0000
atom: 2 charge: 2.8874 magn: 0.5559 constr: 0.0000
total cpu time spent up to now is 3.1 secs
End of self-consistent calculation
@ -232,61 +217,72 @@ Warning: card / ignored
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-32.6780 -19.9907 -13.0963 -13.0870 -13.0870 -6.2605 -6.2605 1.5082
-32.6782 -19.9898 -13.0944 -13.0875 -13.0875 -6.2606 -6.2606 -1.7574
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-31.3259 -18.1041 -12.0179 -11.1594 -11.1594 -3.9294 -3.9294 1.7559
-31.3269 -18.1041 -12.0181 -11.1600 -11.1600 -3.9296 -3.9296 -1.6556
highest occupied, lowest unoccupied level (ev): -6.2606 -3.9296
! total energy = -67.96998179 Ry
Harris-Foulkes estimate = -67.96959227 Ry
estimated scf accuracy < 0.00027622 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.04 Bohr mag/cell
convergence has been achieved in 3 iterations
EXX: now go back to refine exchange calculation
-5.5706268677380280
total cpu time spent up to now is 4.2 secs
per-process dynamical memory: 37.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.46E-05, avg # of iterations = 4.5
ethr = 2.45E-05, avg # of iterations = 3.5
total cpu time spent up to now is 23.9 secs
total cpu time spent up to now is 8.5 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-35.8987 -22.8317 -15.0702 -15.0702 -14.6190 -7.8903 -7.8903 1.8611
-35.8943 -22.8334 -15.0707 -15.0707 -14.6175 -7.8912 -7.8912 -1.5396
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-34.1754 -20.0983 -13.4413 -12.0378 -12.0378 -2.7073 -2.7073 2.0600
-34.1708 -20.1010 -13.4421 -12.0386 -12.0386 -2.7086 -2.7086 -1.4497
! total energy = -66.83484483 Ry
Harris-Foulkes estimate = -66.83531484 Ry
estimated scf accuracy < 0.00104511 Ry
highest occupied, lowest unoccupied level (ev): -7.8912 -2.7086
The total energy is the sum of the following terms:
one-electron contribution = -105.13019037 Ry
hartree contribution = 51.88226268 Ry
xc contribution = -14.35947289 Ry
ewald contribution = -1.98727073 Ry
- averaged Fock potential = 5.57136975 Ry
+ Fock energy = -2.78531343 Ry
scf correction = -0.02548695 Ry
total energy = -66.83412171 Ry
Harris-Foulkes estimate = -66.83460703 Ry
estimated scf accuracy < 0.00106600 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.07 Bohr mag/cell
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.71E-06, avg # of iterations = 2.0
ethr = 8.88E-06, avg # of iterations = 2.0
total cpu time spent up to now is 34.0 secs
Magnetic moment per site:
atom: 1 charge: 2.8728 magn: 0.5748 constr: 0.0000
atom: 2 charge: 2.8792 magn: 0.5721 constr: 0.0000
total cpu time spent up to now is 11.7 secs
End of self-consistent calculation
@ -295,89 +291,96 @@ Warning: card / ignored
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-35.9926 -22.9264 -15.1575 -15.1575 -14.7079 -8.0036 -8.0036 1.8614
-35.9920 -22.9264 -15.1590 -15.1590 -14.7050 -8.0044 -8.0044 -1.5335
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-34.2595 -20.1700 -13.5288 -12.0956 -12.0956 -2.7715 -2.7715 2.0524
-5.5706268677380280 -5.5782211504891297 -5.5865504388903133
est. exchange err (dexx) = 0.00036750 Ry
-34.2588 -20.1705 -13.5272 -12.0975 -12.0975 -2.7727 -2.7726 -1.4565
! total energy = -66.83539269 Ry
Harris-Foulkes estimate = -66.83539822 Ry
estimated scf accuracy < 0.00009929 Ry
highest occupied, lowest unoccupied level (ev): -8.0044 -2.7727
The total energy is the sum of the following terms:
one-electron contribution = -105.25562077 Ry
hartree contribution = 51.99750502 Ry
xc contribution = -14.37495214 Ry
ewald contribution = -1.98727073 Ry
- averaged Fock potential = 5.57822115 Ry
+ Fock energy = -2.79327522 Ry
! total energy = -66.83428296 Ry
Harris-Foulkes estimate = -66.83433428 Ry
estimated scf accuracy < 0.00015276 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.08 Bohr mag/cell
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
!! total energy = -66.83465568 Ry
Harris-Foulkes estimate = -66.83470701 Ry
est. exchange err (dexx) = 0.00037273 Ry
- averaged Fock potential = 5.57811532 Ry
+ Fock energy = -2.79328023 Ry
atom 1 type 1 force = -0.01745547 -0.01745547 -0.01745547
atom 2 type 1 force = 0.01745547 0.01745547 0.01745547
EXX self-consistency reached
Total force = 0.042757 Total SCF correction = 0.017054
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.01631496 -0.01631496 -0.01631496
atom 2 type 1 force = 0.01631496 0.01631496 0.01631496
Total force = 0.039963 Total SCF correction = 0.024559
SCF correction compared to forces is large: reduce conv_thr to get better values
Writing output data file o2.save
init_run : 1.48s CPU 1.53s WALL ( 1 calls)
electrons : 33.40s CPU 34.02s WALL ( 1 calls)
forces : 1.68s CPU 1.69s WALL ( 1 calls)
init_run : 0.65s CPU 0.81s WALL ( 1 calls)
electrons : 7.82s CPU 9.89s WALL ( 2 calls)
forces : 0.55s CPU 0.63s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.20s CPU 0.20s WALL ( 1 calls)
potinit : 0.99s CPU 1.02s WALL ( 1 calls)
wfcinit : 0.06s CPU 0.09s WALL ( 1 calls)
potinit : 0.37s CPU 0.43s WALL ( 1 calls)
Called by electrons:
c_bands : 18.95s CPU 19.09s WALL ( 6 calls)
sum_band : 0.89s CPU 0.89s WALL ( 6 calls)
v_of_rho : 8.18s CPU 8.25s WALL ( 7 calls)
mix_rho : 0.13s CPU 0.15s WALL ( 6 calls)
c_bands : 5.63s CPU 7.26s WALL ( 6 calls)
sum_band : 0.31s CPU 0.40s WALL ( 6 calls)
v_of_rho : 2.46s CPU 2.85s WALL ( 7 calls)
mix_rho : 0.07s CPU 0.08s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.09s CPU 0.09s WALL ( 28 calls)
regterg : 18.85s CPU 18.97s WALL ( 12 calls)
init_us_2 : 0.03s CPU 0.03s WALL ( 34 calls)
regterg : 5.60s CPU 7.23s WALL ( 12 calls)
Called by sum_band:
Called by *egterg:
h_psi : 18.64s CPU 18.77s WALL ( 48 calls)
g_psi : 0.02s CPU 0.02s WALL ( 34 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 42 calls)
h_psi : 5.48s CPU 7.12s WALL ( 57 calls)
g_psi : 0.00s CPU 0.00s WALL ( 43 calls)
rdiaghg : 0.02s CPU 0.01s WALL ( 51 calls)
Called by h_psi:
add_vuspsi : 0.10s CPU 0.10s WALL ( 48 calls)
h_psi:pot : 0.93s CPU 1.16s WALL ( 57 calls)
h_psi:calbec : 0.03s CPU 0.06s WALL ( 57 calls)
vloc_psi : 0.86s CPU 1.07s WALL ( 57 calls)
add_vuspsi : 0.04s CPU 0.03s WALL ( 57 calls)
General routines
calbec : 0.13s CPU 0.13s WALL ( 56 calls)
fft : 1.89s CPU 1.90s WALL ( 158 calls)
ffts : 11.43s CPU 11.45s WALL ( 952 calls)
fftw : 5.69s CPU 5.71s WALL ( 630 calls)
davcio : 0.00s CPU 0.03s WALL ( 52 calls)
calbec : 0.04s CPU 0.08s WALL ( 71 calls)
fft : 0.77s CPU 1.09s WALL ( 158 calls)
fftw : 0.86s CPU 1.11s WALL ( 356 calls)
fftc : 3.86s CPU 5.11s WALL ( 821 calls)
fftcw : 0.46s CPU 0.68s WALL ( 187 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 2.94s CPU 4.78s WALL ( 1522 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.29s CPU 0.31s WALL ( 2 calls)
vexx : 15.47s CPU 15.59s WALL ( 17 calls)
exxen2 : 5.73s CPU 5.74s WALL ( 4 calls)
exxinit : 0.10s CPU 0.14s WALL ( 2 calls)
vexx : 4.55s CPU 5.95s WALL ( 15 calls)
exxenergy : 0.97s CPU 1.22s WALL ( 3 calls)
PWSCF : 36.65s CPU 37.52s WALL
PWSCF : 10.67s CPU 13.36s WALL
This run was terminated on: 17:57:55 21Nov2011
This run was terminated on: 17:41:48 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

339
PW/examples/EXX_example/reference/o2.pbe0.1nlcc.out-80
View File

@ -1,35 +1,52 @@
Program PWSCF v.4.1CVS starts ...
Today is 6Mar2009 at 23: 7:17
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:40:41
!!! EXPERIMENTAL VERSION WITH EXX STUFF !!!
!!! DO NOT USE IT FOR ANY PRODUCTION RUN !!!
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
Warning: card / ignored
Current dimensions of program pwscf are:
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
!!! XC functional enforced from input :
Exchange-correlation = PBE0 (6484)
!!! Any further DFT definition will be discarded
!!! Please, verify this is what you really want !
Warning: card &IONS ignored
Warning: card / ignored
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
gamma-point specific algorithms are used
Message from routine setup :
BEWARE: nonlinear core correction is not consistent with hybrid XC
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q points same as grid of k-points
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
tcpu = 0.1 self-consistency for image 0
EXX : q-grid dimensions are 1 1 1
EXX : q->0 dealt with 8/7 -1/7 trick
EXX GRID CHECK SUCCESSFUL
EXX GRID CHECK SUCCESSFUL
bravais-lattice index = 1
lattice parameter (a_0) = 12.0000 a.u.
lattice parameter (alat) = 12.0000 a.u.
unit-cell volume = 1728.0000 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
@ -37,26 +54,30 @@ Warning: card / ignored
number of Kohn-Sham states= 8
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
convergence threshold = 5.0E-04
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE0 (6484)
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for read from file OPBE1nlcc.RRKJ3
PseudoPot. # 1 for read from file:
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/OPBE1nlcc.RRKJ3
MD5 check sum: 98aaa840951d4fb4252d2544928e2f2f
Pseudo is Norm-conserving + core correction, Zval = 6.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
Using radial grid of 1095 points, 4 beta functions with:
@ -72,33 +93,27 @@ Warning: card / ignored
atomic species magnetization
O 0.200
12 Sym.Ops. (with inversion)
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (a_0 units)
1 O tau( 1) = ( 0.0547706 0.0547706 0.0547706 )
2 O tau( 2) = ( -0.0547706 -0.0547706 -0.0547706 )
site n. atom positions (alat units)
1 O tau( 1) = ( 0.0547706 0.0547706 0.0547706 )
2 O tau( 2) = ( -0.0547706 -0.0547706 -0.0547706 )
number of k points= 2
cart. coord. in units 2pi/a_0
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
G cutoff = 1167.2200 ( 83519 G-vectors) FFT grid: ( 72, 72, 72)
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.27 Mb ( 10408, 8)
NL pseudopotentials 2.54 Mb ( 10408, 16)
Each V/rho on FFT grid 11.39 Mb ( 373248, 2)
Each G-vector array 0.64 Mb ( 83519)
G-vector shells 0.01 Mb ( 975)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.54 Mb ( 10408, 32)
Each subspace H/S matrix 0.01 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 8)
Arrays for rho mixing 45.56 Mb ( 373248, 8)
Estimated max dynamical RAM per process > 109.15Mb
Estimated total allocated dynamical RAM > 436.60Mb
Generating pointlists ...
new r_m : 0.0783 (alat units) 0.9392 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000243 0.000000
@ -108,12 +123,12 @@ Warning: card / ignored
starting charge 12.00000, renormalised to 12.00000
negative rho (up, down): 0.323E-03 0.215E-03
Starting wfc are 8 atomic wfcs
negative rho (up, down): 3.227E-04 2.151E-04
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 6.05 secs
total cpu time spent up to now is 0.9 secs
per-process dynamical memory: 57.8 Mb
per-process dynamical memory: 27.0 Mb
Self-consistent Calculation
@ -125,87 +140,75 @@ Warning: card / ignored
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.65E-04, avg # of iterations = 1.0
ethr = 4.64E-04, avg # of iterations = 3.5
negative rho (up, down): 0.531E-04 0.376E-04
negative rho (up, down): 4.955E-05 3.489E-05
total cpu time spent up to now is 16.24 secs
total cpu time spent up to now is 1.8 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-32.6923 -20.7800 -14.1740 -13.2354 -13.2354 -6.4847 -6.4847 1.4050
-32.6923 -20.7799 -14.1739 -13.2354 -13.2354 -6.4849 -6.4849 1.4054
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.5093 -18.7553 -12.1687 -11.3460 -11.3460 -4.5458 -4.5458 1.7194
-30.5093 -18.7553 -12.1688 -11.3460 -11.3460 -4.5457 -4.5457 -1.6747
! total energy = -67.95761579 Ry
Harris-Foulkes estimate = -67.95564302 Ry
estimated scf accuracy < 0.05515757 Ry
highest occupied, lowest unoccupied level (ev): -6.4849 -4.5457
The total energy is the sum of the following terms:
one-electron contribution = -99.69976452 Ry
hartree contribution = 51.93688919 Ry
xc contribution = -18.29642990 Ry
ewald contribution = -1.98727073 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = 0.08896017 Ry
total energy = -67.95768707 Ry
Harris-Foulkes estimate = -67.95565441 Ry
estimated scf accuracy < 0.05495672 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.60E-04, avg # of iterations = 2.0
ethr = 4.58E-04, avg # of iterations = 2.0
negative rho (up, down): 0.377E-05 0.261E-05
negative rho (up, down): 3.503E-06 2.069E-06
total cpu time spent up to now is 22.60 secs
total cpu time spent up to now is 2.4 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-32.7925 -19.9482 -13.1441 -13.0673 -13.0673 -6.1698 -6.1698 1.5074
-32.8249 -19.9727 -13.1691 -13.0931 -13.0931 -6.1958 -6.1958 1.5018
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-31.2298 -18.0271 -11.8130 -11.1681 -11.1681 -3.9691 -3.9691 1.7669
-31.2635 -18.0524 -11.8385 -11.1950 -11.1950 -3.9955 -3.9954 -1.6520
! total energy = -67.96920055 Ry
Harris-Foulkes estimate = -67.96571078 Ry
estimated scf accuracy < 0.00295181 Ry
highest occupied, lowest unoccupied level (ev): -6.1958 -3.9955
The total energy is the sum of the following terms:
one-electron contribution = -99.59380876 Ry
hartree contribution = 51.91022629 Ry
xc contribution = -18.29021966 Ry
ewald contribution = -1.98727073 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
scf correction = -0.00812770 Ry
total energy = -67.96920647 Ry
Harris-Foulkes estimate = -67.96567941 Ry
estimated scf accuracy < 0.00293416 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.46E-05, avg # of iterations = 2.5
ethr = 2.45E-05, avg # of iterations = 5.5
total cpu time spent up to now is 28.65 secs
Magnetic moment per site:
atom: 1 charge: 2.8857 magn: 0.5566 constr: 0.0000
atom: 2 charge: 2.8874 magn: 0.5559 constr: 0.0000
total cpu time spent up to now is 3.1 secs
End of self-consistent calculation
@ -214,65 +217,72 @@ Warning: card / ignored
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-32.6780 -19.9907 -13.0963 -13.0870 -13.0870 -6.2605 -6.2605 1.5082
-32.6782 -19.9898 -13.0944 -13.0875 -13.0875 -6.2606 -6.2606 -1.7574
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-31.3259 -18.1041 -12.0179 -11.1594 -11.1594 -3.9294 -3.9294 1.7559
1.59576912160573 1.59576912160573
EXX divergence ( 1)= -700.4071 0.1250
exx_div : 0.02s CPU
! EXXALFA SET TO 0.250000000000000
NOW GO BACK TO REFINE HYBRID CALCULATION
-6.28605820299078
-31.3269 -18.1041 -12.0181 -11.1600 -11.1600 -3.9296 -3.9296 -1.6556
highest occupied, lowest unoccupied level (ev): -6.2606 -3.9296
! total energy = -67.96998179 Ry
Harris-Foulkes estimate = -67.96959227 Ry
estimated scf accuracy < 0.00027622 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.04 Bohr mag/cell
convergence has been achieved in 3 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 4.0 secs
per-process dynamical memory: 37.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.46E-05, avg # of iterations = 4.5
ethr = 2.45E-05, avg # of iterations = 3.5
total cpu time spent up to now is 114.70 secs
total cpu time spent up to now is 8.1 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-36.2914 -23.2287 -15.4647 -15.4647 -15.0110 -8.2824 -8.2824 2.2947
-36.2911 -23.2304 -15.4652 -15.4652 -15.0119 -8.2834 -8.2834 -1.1091
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-34.5766 -20.5039 -13.8420 -12.4452 -12.4452 -2.3042 -2.3042 2.4814
-34.5764 -20.5067 -13.8450 -12.4459 -12.4459 -2.3055 -2.3055 -1.0300
! total energy = -66.79014034 Ry
Harris-Foulkes estimate = -66.79067319 Ry
estimated scf accuracy < 0.00104269 Ry
highest occupied, lowest unoccupied level (ev): -8.2834 -2.3055
The total energy is the sum of the following terms:
one-electron contribution = -105.84201632 Ry
hartree contribution = 51.87926468 Ry
xc contribution = -13.95660085 Ry
ewald contribution = -1.98727073 Ry
- averaged Fock potential = 6.28636320 Ry
+ Fock energy = -3.14302910 Ry
scf correction = -0.02654622 Ry
total energy = -66.79012529 Ry
Harris-Foulkes estimate = -66.79067115 Ry
estimated scf accuracy < 0.00106021 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.07 Bohr mag/cell
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.69E-06, avg # of iterations = 2.0
ethr = 8.84E-06, avg # of iterations = 2.0
total cpu time spent up to now is 169.19 secs
Magnetic moment per site:
atom: 1 charge: 2.8731 magn: 0.5734 constr: 0.0000
atom: 2 charge: 2.8787 magn: 0.5710 constr: 0.0000
total cpu time spent up to now is 11.3 secs
End of self-consistent calculation
@ -281,82 +291,97 @@ EXX divergence ( 1)= -700.4071 0.1250
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-36.3893 -23.3263 -15.5545 -15.5545 -15.1035 -8.3980 -8.3980 2.2941
-36.3912 -23.3260 -15.5554 -15.5554 -15.1025 -8.3983 -8.3983 -1.1041
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-34.6658 -20.5798 -13.9334 -12.5072 -12.5072 -2.3725 -2.3725 2.4755
-6.28605820299078 -6.29307063243081 -6.30095667530085
dexx = 0.00043681 Ry
-34.6679 -20.5800 -13.9335 -12.5085 -12.5085 -2.3732 -2.3732 -1.0350
! total energy = -66.79071575 Ry
Harris-Foulkes estimate = -66.79076102 Ry
estimated scf accuracy < 0.00009238 Ry
highest occupied, lowest unoccupied level (ev): -8.3983 -2.3732
The total energy is the sum of the following terms:
one-electron contribution = -105.96536018 Ry
hartree contribution = 51.99070924 Ry
xc contribution = -13.97138637 Ry
ewald contribution = -1.98727073 Ry
- averaged Fock potential = 6.29307063 Ry
+ Fock energy = -3.15047834 Ry
! total energy = -66.79024886 Ry
Harris-Foulkes estimate = -66.79033148 Ry
estimated scf accuracy < 0.00013530 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.08 Bohr mag/cell
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
!! total energy = -66.79069171 Ry
Harris-Foulkes estimate = -66.79077433 Ry
est. exchange err (dexx) = 0.00044285 Ry
- averaged Fock potential = 6.29299590 Ry
+ Fock energy = -3.15051528 Ry
atom 1 type 1 force = -0.01813690 -0.01813690 -0.01813690
atom 2 type 1 force = 0.01813690 0.01813690 0.01813690
EXX self-consistency reached
Total force = 0.044426 Total SCF correction = 0.016654
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.01764070 -0.01764070 -0.01764070
atom 2 type 1 force = 0.01764070 0.01764070 0.01764070
Total force = 0.043211 Total SCF correction = 0.022855
SCF correction compared to forces is large: reduce conv_thr to get better values
Writing output data file o2.save
Writing output data file o2.save
PWSCF : 3m 2.32s CPU time, 3m 6.52s wall time
init_run : 5.98s CPU
electrons : 171.73s CPU
forces : 3.35s CPU
init_run : 0.63s CPU 0.81s WALL ( 1 calls)
electrons : 7.62s CPU 9.67s WALL ( 2 calls)
forces : 0.44s CPU 0.52s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.99s CPU
potinit : 3.61s CPU
wfcinit : 0.05s CPU 0.07s WALL ( 1 calls)
potinit : 0.34s CPU 0.45s WALL ( 1 calls)
Called by electrons:
c_bands : 114.55s CPU ( 6 calls, 19.092 s avg)
sum_band : 5.19s CPU ( 6 calls, 0.864 s avg)
v_of_rho : 19.78s CPU ( 7 calls, 2.826 s avg)
mix_rho : 0.88s CPU ( 6 calls, 0.147 s avg)
c_bands : 5.78s CPU 7.31s WALL ( 6 calls)
sum_band : 0.30s CPU 0.37s WALL ( 6 calls)
v_of_rho : 1.97s CPU 2.49s WALL ( 7 calls)
mix_rho : 0.05s CPU 0.08s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.37s CPU ( 28 calls, 0.013 s avg)
regterg : 114.09s CPU ( 12 calls, 9.508 s avg)
init_us_2 : 0.02s CPU 0.03s WALL ( 34 calls)
regterg : 5.74s CPU 7.26s WALL ( 12 calls)
Called by sum_band:
Called by *egterg:
h_psi : 113.98s CPU ( 48 calls, 2.375 s avg)
g_psi : 0.22s CPU ( 34 calls, 0.006 s avg)
rdiaghg : 0.02s CPU ( 42 calls, 0.001 s avg)
h_psi : 5.65s CPU 7.11s WALL ( 57 calls)
g_psi : 0.01s CPU 0.00s WALL ( 43 calls)
rdiaghg : 0.01s CPU 0.02s WALL ( 51 calls)
Called by h_psi:
add_vuspsi : 0.17s CPU ( 48 calls, 0.004 s avg)
h_psi:pot : 0.94s CPU 1.12s WALL ( 57 calls)
h_psi:calbec : 0.04s CPU 0.06s WALL ( 57 calls)
vloc_psi : 0.85s CPU 1.03s WALL ( 57 calls)
add_vuspsi : 0.05s CPU 0.03s WALL ( 57 calls)
General routines
calbec : 0.23s CPU ( 56 calls, 0.004 s avg)
cft3 : 12.88s CPU ( 146 calls, 0.088 s avg)
cft3s : 112.33s CPU ( 1582 calls, 0.071 s avg)
davcio : 0.00s CPU ( 52 calls, 0.000 s avg)
calbec : 0.06s CPU 0.08s WALL ( 71 calls)
fft : 0.73s CPU 1.02s WALL ( 158 calls)
fftw : 0.84s CPU 1.04s WALL ( 356 calls)
fftc : 3.89s CPU 5.15s WALL ( 827 calls)
fftcw : 0.48s CPU 0.63s WALL ( 188 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 2.82s CPU 4.44s WALL ( 1529 calls)
EXX routines
exx_grid : 0.00s CPU
exxinit : 1.15s CPU ( 2 calls, 0.574 s avg)
vexx : 98.60s CPU ( 17 calls, 5.800 s avg)
exxen2 : 32.32s CPU ( 4 calls, 8.081 s avg)
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.08s CPU 0.12s WALL ( 2 calls)
vexx : 4.70s CPU 5.98s WALL ( 15 calls)
exxenergy : 0.94s CPU 1.25s WALL ( 3 calls)
PWSCF : 10.13s CPU 12.86s WALL
This run was terminated on: 17:40:54 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

444
PW/examples/EXX_example/reference/si.PBE0_nq=1.out
View File

@ -1,29 +1,61 @@
Program PWSCF v.4.1CVS starts ...
Today is 6Mar2009 at 22:43:21
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:37:55
!!! EXPERIMENTAL VERSION WITH EXX STUFF !!!
!!! DO NOT USE IT FOR ANY PRODUCTION RUN !!!
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
Current dimensions of program pwscf are:
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
!!! XC functional enforced from input :
Exchange-correlation = PBE0 (6484)
!!! Any further DFT definition will be discarded
!!! Please, verify this is what you really want !
tcpu = 0.0 self-consistency for image 0
EXX : q-grid dimensions are 1 1 1
EXX : q->0 dealt with 8/7 -1/7 trick
EXX GRID CHECK SUCCESSFUL
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: setup a grid of 10 q-points centered on each k-point
(k+q)-points:
0.1250000 0.1250000 0.1250000 1 1
0.1250000 0.1250000 0.3750000 2 1
0.1250000 0.1250000 0.6250000 3 1
0.1250000 0.1250000 0.8750000 4 1
0.1250000 0.3750000 0.3750000 5 1
0.1250000 0.3750000 0.6250000 6 1
0.1250000 0.3750000 0.8750000 7 1
0.1250000 0.6250000 0.6250000 8 1
0.3750000 0.3750000 0.3750000 9 1
0.3750000 0.3750000 0.6250000 10 1
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 40 40 15 362 362 76
Max 41 41 16 366 366 77
Sum 163 163 61 1459 1459 307
bravais-lattice index = 2
lattice parameter (a_0) = 10.2000 a.u.
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
@ -31,26 +63,30 @@
number of Kohn-Sham states= 8
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
cutoff for Fock operator = 48.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE0 (6484)
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
PseudoPot. # 1 for Si read from file:
/home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
@ -60,17 +96,19 @@
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
48 Sym.Ops. (with inversion)
24 Sym. Ops. (no inversion) found
(note: 24 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
site n. atom positions (a_0 units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 10
cart. coord. in units 2pi/a_0
number of k points= 10
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
@ -82,28 +120,20 @@
k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
G cutoff = 126.4975 ( 1459 G-vectors) FFT grid: ( 16, 16, 16)
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 192, 8)
NL pseudopotentials 0.02 Mb ( 192, 8)
Each V/rho on FFT grid 0.06 Mb ( 4096)
Each G-vector array 0.01 Mb ( 1459)
G-vector shells 0.00 Mb ( 43)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.09 Mb ( 192, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 8)
Arrays for rho mixing 0.50 Mb ( 4096, 8)
Estimated max dynamical RAM per process > 7.61Mb
Estimated total allocated dynamical RAM > 30.42Mb
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 atomic wfcs
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.20 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.2 Mb
per-process dynamical memory: 3.8 Mb
Self-consistent Calculation
@ -115,177 +145,185 @@
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.07E-04, avg # of iterations = 1.0
ethr = 8.08E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.69 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.82338789 Ry
Harris-Foulkes estimate = -15.83973300 Ry
estimated scf accuracy < 0.06416663 Ry
total energy = -15.82340171 Ry
Harris-Foulkes estimate = -15.83974535 Ry
estimated scf accuracy < 0.06415815 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.02E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.88 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.82633125 Ry
Harris-Foulkes estimate = -15.82633974 Ry
estimated scf accuracy < 0.00228008 Ry
total energy = -15.82634549 Ry
Harris-Foulkes estimate = -15.82635422 Ry
estimated scf accuracy < 0.00228095 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.85E-05, avg # of iterations = 1.9
ethr = 2.85E-05, avg # of iterations = 1.8
total cpu time spent up to now is 1.08 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.82643362 Ry
Harris-Foulkes estimate = -15.82642126 Ry
estimated scf accuracy < 0.00004960 Ry
total energy = -15.82644652 Ry
Harris-Foulkes estimate = -15.82643410 Ry
estimated scf accuracy < 0.00005000 Ry
iteration # 4 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.20E-07, avg # of iterations = 2.3
ethr = 6.25E-07, avg # of iterations = 2.4
total cpu time spent up to now is 1.31 secs
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.4477 4.7282 5.9961 5.9961 8.9448 9.3569 9.3569 11.1861
-5.4475 4.7283 5.9962 5.9962 8.9450 9.3570 9.3570 11.1866
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-4.9211 3.1159 4.9391 5.0502 8.5385 10.1245 10.8747 11.2285
-4.9209 3.1161 4.9392 5.0504 8.5386 10.1247 10.8748 11.2286
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-3.8638 1.4055 3.5835 4.0275 7.7542 9.3314 12.4143 12.7128
-3.8636 1.4057 3.5836 4.0276 7.7543 9.3315 12.4144 12.7129
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-2.3517 -0.4976 2.7929 3.5449 7.2967 8.3740 14.7162 14.7746
-2.3515 -0.4974 2.7930 3.5450 7.2969 8.3742 14.7163 14.7747
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-4.4110 1.6834 3.9583 5.4868 9.1321 10.0723 10.2721 12.7292
-4.4108 1.6836 3.9584 5.4869 9.1323 10.0724 10.2722 12.7294
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-3.4332 0.4714 2.9371 4.3207 9.2854 9.9750 11.4584 12.3759
-3.4330 0.4716 2.9372 4.3208 9.2855 9.9752 11.4586 12.3760
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-2.1680 -0.5990 2.1708 3.2760 8.7959 10.7115 11.7004 13.8811
-2.1678 -0.5988 2.1709 3.2761 8.7960 10.7116 11.7005 13.8813
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-2.6947 -0.3359 2.2539 4.3556 8.2625 11.9049 11.9153 13.4108
-2.6944 -0.3357 2.2540 4.3557 8.2626 11.9051 11.9154 13.4109
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-3.9477 0.3457 5.1682 5.1682 8.1195 9.8727 9.8727 14.3023
-3.9475 0.3458 5.1683 5.1683 8.1198 9.8728 9.8728 14.3024
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2022 -0.4691 3.9980 4.6816 8.6288 9.9414 10.5367 13.8202
-3.2020 -0.4690 3.9981 4.6817 8.6290 9.9415 10.5368 13.8203
highest occupied, lowest unoccupied level (ev): 5.9961 7.2967
0.618038723237103 0.618038723237103
EXX divergence ( 1)= -203.1095 0.8333
exx_div : 0.01s CPU
! EXXALFA SET TO 0.250000000000000
NOW GO BACK TO REFINE HYBRID CALCULATION
-2.27181629748037
highest occupied, lowest unoccupied level (ev): 5.9962 7.2969
! total energy = -15.82645316 Ry
Harris-Foulkes estimate = -15.82645297 Ry
estimated scf accuracy < 0.00000025 Ry
convergence has been achieved in 4 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.2 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.20E-07, avg # of iterations = 3.8
ethr = 6.25E-07, avg # of iterations = 3.8
total cpu time spent up to now is 5.20 secs
total cpu time spent up to now is 0.3 secs
total energy = -15.90453707 Ry
Harris-Foulkes estimate = -15.90457177 Ry
estimated scf accuracy < 0.00010597 Ry
total energy = -15.90454103 Ry
Harris-Foulkes estimate = -15.90457564 Ry
estimated scf accuracy < 0.00010572 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.32E-06, avg # of iterations = 1.0
total cpu time spent up to now is 7.09 secs
total cpu time spent up to now is 0.4 secs
total energy = -15.90454623 Ry
Harris-Foulkes estimate = -15.90454535 Ry
estimated scf accuracy < 0.00000237 Ry
total energy = -15.90455016 Ry
Harris-Foulkes estimate = -15.90454928 Ry
estimated scf accuracy < 0.00000236 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.96E-08, avg # of iterations = 1.8
total cpu time spent up to now is 9.10 secs
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1427 3.2157 4.4564 4.4564 10.2062 10.5785 10.5785 12.5690
-7.1426 3.2157 4.4563 4.4563 10.2063 10.5784 10.5784 12.5693
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5702 1.5989 3.4558 3.5084 9.6862 11.3666 12.1130 12.3493
-6.5702 1.5990 3.4558 3.5083 9.6862 11.3667 12.1129 12.3494
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.4781 -0.1371 2.0726 2.5337 8.8554 10.3763 13.6720 13.9135
-5.4781 -0.1371 2.0726 2.5337 8.8555 10.3763 13.6719 13.9134
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.9390 -2.0646 1.3045 2.0417 8.3713 9.4038 15.8895 16.0500
-3.9389 -2.0646 1.3044 2.0416 8.3714 9.4038 15.8894 16.0500
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.0429 0.1617 2.4816 3.9194 10.3808 11.2267 11.4611 13.9210
-6.0428 0.1617 2.4815 3.9194 10.3809 11.2266 11.4611 13.9210
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-5.0214 -1.0498 1.4559 2.8213 10.4002 11.1151 12.5429 13.5989
-5.0213 -1.0497 1.4559 2.8213 10.4002 11.1151 12.5430 13.5989
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.7209 -2.1279 0.6946 1.8030 9.8619 11.7530 12.8384 15.0141
-3.7208 -2.1279 0.6945 1.8030 9.8619 11.7530 12.8384 15.0141
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.2774 -1.8746 0.7678 2.8485 9.3889 13.0291 13.1099 14.5092
-4.2773 -1.8746 0.7678 2.8484 9.3890 13.0291 13.1100 14.5092
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.5910 -1.2168 3.6448 3.6448 9.3670 11.0389 11.0389 15.4337
-5.5910 -1.2167 3.6447 3.6447 9.3671 11.0389 11.0389 15.4337
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.8115 -2.0174 2.5050 3.1736 9.8133 11.1224 11.6750 14.9184
-4.8114 -2.0174 2.5050 3.1735 9.8133 11.1224 11.6750 14.9184
highest occupied, lowest unoccupied level (ev): 4.4564 8.3713
-2.27181629748037 -2.27112474751479 -2.27065355502350
dexx = 0.00011018 Ry
highest occupied, lowest unoccupied level (ev): 4.4563 8.3714
! total energy = -15.90465668 Ry
Harris-Foulkes estimate = -15.90465662 Ry
estimated scf accuracy < 0.00000012 Ry
! total energy = -15.90455043 Ry
Harris-Foulkes estimate = -15.90455037 Ry
estimated scf accuracy < 0.00000012 Ry
The total energy is the sum of the following terms:
convergence has been achieved in 3 iterations
one-electron contribution = 2.55094233 Ry
hartree contribution = 1.08386165 Ry
xc contribution = -3.77550006 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 2.27112475 Ry
+ Fock energy = -1.13532678 Ry
NOW GO BACK TO REFINE HYBRID CALCULATION
total energy = -15.90466058 Ry
Harris-Foulkes estimate = -15.90466052 Ry
est. exchange err (dexx) = 0.00011015 Ry
- averaged Fock potential = 2.27112245 Ry
+ Fock energy = -1.13532661 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.5 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
@ -293,77 +331,79 @@ EXX divergence ( 1)= -203.1095 0.8333
Davidson diagonalization with overlap
ethr = 2.96E-08, avg # of iterations = 3.0
total cpu time spent up to now is 12.17 secs
total cpu time spent up to now is 0.5 secs
total energy = -15.90467355 Ry
Harris-Foulkes estimate = -15.90467429 Ry
estimated scf accuracy < 0.00000195 Ry
total energy = -15.90467744 Ry
Harris-Foulkes estimate = -15.90467819 Ry
estimated scf accuracy < 0.00000195 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.44E-08, avg # of iterations = 1.0
total cpu time spent up to now is 14.07 secs
total cpu time spent up to now is 0.6 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1488 3.2099 4.4367 4.4367 10.2137 10.5802 10.5802 12.5689
-7.1487 3.2099 4.4366 4.4366 10.2137 10.5801 10.5801 12.5692
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5732 1.5974 3.4455 3.4995 9.6893 11.3665 12.1105 12.3503
-6.5732 1.5974 3.4455 3.4994 9.6893 11.3666 12.1104 12.3503
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.4792 -0.1367 2.0684 2.5269 8.8582 10.3754 13.6705 13.9099
-5.4792 -0.1367 2.0684 2.5268 8.8582 10.3754 13.6705 13.9098
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.9390 -2.0640 1.3022 2.0360 8.3733 9.4022 15.8851 16.0495
-3.9390 -2.0639 1.3022 2.0360 8.3733 9.4023 15.8850 16.0495
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.0451 0.1624 2.4777 3.9065 10.3852 11.2260 11.4626 13.9201
-6.0451 0.1624 2.4776 3.9064 10.3852 11.2260 11.4625 13.9201
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-5.0214 -1.0474 1.4540 2.8165 10.4003 11.1145 12.5403 13.5977
-5.0214 -1.0474 1.4540 2.8164 10.4003 11.1145 12.5403 13.5977
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.7187 -2.1245 0.6934 1.8009 9.8606 11.7503 12.8364 15.0117
-3.7186 -2.1245 0.6934 1.8009 9.8606 11.7503 12.8364 15.0117
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.2774 -1.8722 0.7667 2.8416 9.3917 13.0251 13.1107 14.5070
-4.2773 -1.8722 0.7667 2.8415 9.3918 13.0251 13.1107 14.5070
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.5944 -1.2192 3.6325 3.6325 9.3742 11.0418 11.0418 15.4359
-5.5944 -1.2192 3.6324 3.6324 9.3743 11.0418 11.0418 15.4359
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.8129 -2.0172 2.5019 3.1650 9.8173 11.1225 11.6735 14.9160
-4.8129 -2.0172 2.5019 3.1649 9.8174 11.1225 11.6734 14.9159
highest occupied, lowest unoccupied level (ev): 4.4367 8.3733
-2.27065355502350 -2.27054564346299 -2.27044441006744
dexx = 0.00000334 Ry
highest occupied, lowest unoccupied level (ev): 4.4366 8.3733
! total energy = -15.90467707 Ry
Harris-Foulkes estimate = -15.90467705 Ry
estimated scf accuracy < 0.00000004 Ry
! total energy = -15.90467762 Ry
Harris-Foulkes estimate = -15.90467761 Ry
estimated scf accuracy < 0.00000004 Ry
The total energy is the sum of the following terms:
convergence has been achieved in 2 iterations
one-electron contribution = 2.55296344 Ry
hartree contribution = 1.08151708 Ry
xc contribution = -3.77472245 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 2.27054564 Ry
+ Fock energy = -1.13522221 Ry
NOW GO BACK TO REFINE HYBRID CALCULATION
total energy = -15.90468096 Ry
Harris-Foulkes estimate = -15.90468095 Ry
est. exchange err (dexx) = 0.00000334 Ry
- averaged Fock potential = 2.27054563 Ry
+ Fock energy = -1.13522236 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
@ -375,110 +415,132 @@ EXX divergence ( 1)= -203.1095 0.8333
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.67E-10, avg # of iterations = 1.2
ethr = 5.65E-10, avg # of iterations = 1.2
total cpu time spent up to now is 18.16 secs
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1501 3.2096 4.4326 4.4326 10.2148 10.5803 10.5803 12.5685
-7.1500 3.2097 4.4326 4.4326 10.2149 10.5803 10.5803 12.5688
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5738 1.5974 3.4434 3.4979 9.6897 11.3665 12.1098 12.3506
-6.5738 1.5974 3.4434 3.4979 9.6897 11.3666 12.1097 12.3506
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.4794 -0.1365 2.0679 2.5258 8.8583 10.3751 13.6703 13.9092
-5.4794 -0.1364 2.0678 2.5257 8.8583 10.3751 13.6702 13.9092
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.9390 -2.0638 1.3020 2.0353 8.3733 9.4018 15.8844 16.0494
-3.9389 -2.0637 1.3020 2.0353 8.3733 9.4018 15.8843 16.0494
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.0454 0.1628 2.4771 3.9046 10.3855 11.2258 11.4627 13.9198
-6.0454 0.1628 2.4771 3.9045 10.3856 11.2257 11.4627 13.9198
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-5.0214 -1.0468 1.4538 2.8158 10.4002 11.1142 12.5398 13.5975
-5.0213 -1.0468 1.4538 2.8158 10.4002 11.1142 12.5398 13.5975
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.7181 -2.1237 0.6934 1.8008 9.8601 11.7498 12.8359 15.0112
-3.7181 -2.1237 0.6934 1.8007 9.8602 11.7498 12.8359 15.0112
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.2774 -1.8715 0.7668 2.8407 9.3917 13.0245 13.1108 14.5065
-4.2773 -1.8715 0.7667 2.8406 9.3918 13.0244 13.1108 14.5065
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.5951 -1.2195 3.6306 3.6306 9.3749 11.0421 11.0421 15.4359
-5.5951 -1.2195 3.6306 3.6306 9.3750 11.0421 11.0421 15.4359
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.8132 -2.0169 2.5016 3.1637 9.8176 11.1224 11.6731 14.9155
-4.8132 -2.0169 2.5016 3.1637 9.8177 11.1224 11.6730 14.9155
highest occupied, lowest unoccupied level (ev): 4.4326 8.3733
-2.27044441006744 -2.27042086752961 -2.27039777638653
dexx = 0.00000023 Ry
! total energy = -15.90467808 Ry
Harris-Foulkes estimate = -15.90467810 Ry
estimated scf accuracy < 0.00000004 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.55336111 Ry
hartree contribution = 1.08107858 Ry
xc contribution = -3.77458118 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 2.27042087 Ry
+ Fock energy = -1.13519889 Ry
! total energy = -15.90468175 Ry
Harris-Foulkes estimate = -15.90468176 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 1 iterations
Writing output data file silicon.save
!! total energy = -15.90468197 Ry
Harris-Foulkes estimate = -15.90468199 Ry
est. exchange err (dexx) = 0.00000023 Ry
- averaged Fock potential = 2.27042126 Ry
+ Fock energy = -1.13519913 Ry
EXX self-consistency reached
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -127.09
-0.00086391 -0.00000000 -0.00000000 -127.09 -0.00 -0.00
-0.00000000 -0.00086391 0.00000000 -0.00 -127.09 0.00
0.00000000 0.00000000 -0.00086391 0.00 0.00 -127.09
Writing output data file silicon.save
PWSCF : 19.07s CPU time, 19.35s wall time
init_run : 0.17s CPU
electrons : 18.51s CPU
init_run : 0.01s CPU 0.02s WALL ( 1 calls)
electrons : 0.53s CPU 0.68s WALL ( 4 calls)
stress : 0.02s CPU 0.03s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.07s CPU
potinit : 0.01s CPU
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 12.64s CPU ( 12 calls, 1.054 s avg)
sum_band : 0.39s CPU ( 12 calls, 0.033 s avg)
v_of_rho : 0.14s CPU ( 12 calls, 0.012 s avg)
mix_rho : 0.01s CPU ( 12 calls, 0.001 s avg)
c_bands : 0.50s CPU 0.64s WALL ( 12 calls)
sum_band : 0.02s CPU 0.02s WALL ( 12 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 12 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.04s CPU ( 250 calls, 0.000 s avg)
cegterg : 12.59s CPU ( 120 calls, 0.105 s avg)
init_us_2 : 0.01s CPU 0.01s WALL ( 330 calls)
cegterg : 0.48s CPU 0.63s WALL ( 120 calls)
Called by sum_band:
Called by *egterg:
h_psi : 12.28s CPU ( 367 calls, 0.033 s avg)
g_psi : 0.03s CPU ( 237 calls, 0.000 s avg)
cdiaghg : 0.20s CPU ( 307 calls, 0.001 s avg)
h_psi : 0.39s CPU 0.53s WALL ( 367 calls)
g_psi : 0.00s CPU 0.00s WALL ( 237 calls)
cdiaghg : 0.06s CPU 0.06s WALL ( 307 calls)
Called by h_psi:
add_vuspsi : 0.03s CPU ( 367 calls, 0.000 s avg)
h_psi:pot : 0.06s CPU 0.11s WALL ( 367 calls)
h_psi:calbec : 0.00s CPU 0.01s WALL ( 367 calls)
vloc_psi : 0.06s CPU 0.10s WALL ( 367 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 367 calls)
General routines
calbec : 0.02s CPU ( 367 calls, 0.000 s avg)
cft3 : 0.07s CPU ( 117 calls, 0.001 s avg)
cft3s : 12.43s CPU ( 24172 calls, 0.001 s avg)
davcio : 0.01s CPU ( 510 calls, 0.000 s avg)
calbec : 0.00s CPU 0.01s WALL ( 447 calls)
fft : 0.00s CPU 0.00s WALL ( 135 calls)
fftw : 0.07s CPU 0.10s WALL ( 5856 calls)
fftc : 0.19s CPU 0.31s WALL ( 12640 calls)
fftcw : 0.05s CPU 0.06s WALL ( 3320 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 0.20s CPU 0.28s WALL ( 21951 calls)
EXX routines
exx_grid : 0.01s CPU
exxinit : 0.14s CPU ( 4 calls, 0.035 s avg)
vexx : 10.49s CPU ( 208 calls, 0.050 s avg)
exxen2 : 5.18s CPU ( 10 calls, 0.518 s avg)
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.02s CPU 0.02s WALL ( 4 calls)
vexx : 0.33s CPU 0.42s WALL ( 208 calls)
exxenergy : 0.03s CPU 0.05s WALL ( 7 calls)
PWSCF : 0.71s CPU 0.91s WALL
This run was terminated on: 17:37:56 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

514
PW/examples/EXX_example/reference/si.PBE0_nq=2.out
View File

@ -1,29 +1,131 @@
Program PWSCF v.4.1CVS starts ...
Today is 6Mar2009 at 22:43:40
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:37:56
!!! EXPERIMENTAL VERSION WITH EXX STUFF !!!
!!! DO NOT USE IT FOR ANY PRODUCTION RUN !!!
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
Current dimensions of program pwscf are:
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
!!! XC functional enforced from input :
Exchange-correlation = PBE0 (6484)
!!! Any further DFT definition will be discarded
!!! Please, verify this is what you really want !
tcpu = 0.1 self-consistency for image 0
EXX : q-grid dimensions are 2 2 2
EXX : q->0 dealt with 8/7 -1/7 trick
EXX GRID CHECK SUCCESSFUL
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: setup a grid of 80 q-points centered on each k-point
(k+q)-points:
0.1250000 0.1250000 0.1250000 1 1
-0.3750000 0.6250000 -0.3750000 10 11
-0.3750000 -0.3750000 -0.3750000 9 -1
0.1250000 -0.8750000 0.1250000 4 -11
-0.3750000 -0.3750000 0.6250000 10 2
-0.8750000 0.1250000 0.1250000 4 -8
0.1250000 0.1250000 -0.8750000 4 -2
0.6250000 -0.3750000 -0.3750000 10 8
0.1250000 0.1250000 0.3750000 2 1
-0.3750000 0.6250000 -0.1250000 6 11
-0.3750000 -0.3750000 -0.1250000 5 -9
0.1250000 -0.8750000 0.3750000 7 -23
0.6250000 0.6250000 -0.1250000 8 -10
-0.8750000 0.1250000 0.3750000 7 -8
0.1250000 0.1250000 -0.6250000 3 -2
0.6250000 -0.3750000 -0.1250000 6 19
0.1250000 0.1250000 0.6250000 3 1
-0.3750000 0.6250000 0.1250000 6 -12
-0.3750000 -0.3750000 0.1250000 5 10
-0.8750000 0.1250000 -0.3750000 7 7
0.6250000 0.6250000 0.1250000 8 9
0.1250000 -0.8750000 -0.3750000 7 21
0.1250000 0.1250000 -0.3750000 2 -2
0.6250000 -0.3750000 0.1250000 6 -17
0.1250000 0.1250000 0.8750000 4 1
-0.3750000 0.6250000 0.3750000 10 -12
-0.3750000 -0.3750000 0.3750000 9 2
-0.8750000 0.1250000 -0.1250000 4 7
-0.3750000 -0.3750000 -0.6250000 10 -1
0.1250000 -0.8750000 -0.1250000 4 12
0.1250000 0.1250000 -0.1250000 1 -2
0.6250000 -0.3750000 0.3750000 10 -7
0.1250000 0.3750000 0.3750000 5 1
-0.3750000 0.8750000 -0.1250000 7 11
-0.3750000 -0.1250000 -0.1250000 2 -5
0.1250000 -0.6250000 0.3750000 6 -23
-0.3750000 -0.1250000 0.8750000 7 13
0.1250000 -0.6250000 -0.6250000 8 4
0.1250000 0.3750000 -0.6250000 6 -2
0.6250000 -0.1250000 -0.1250000 3 8
0.1250000 0.3750000 0.6250000 6 1
-0.3750000 0.8750000 0.1250000 7 -12
-0.3750000 -0.1250000 0.1250000 2 6
0.1250000 -0.6250000 0.6250000 8 -3
-0.3750000 -0.1250000 -0.8750000 7 -14
0.1250000 -0.6250000 -0.3750000 6 21
0.1250000 0.3750000 -0.3750000 5 -2
0.6250000 -0.1250000 0.1250000 3 -7
0.1250000 0.3750000 0.8750000 7 1
0.6250000 -0.1250000 -0.6250000 8 8
-0.3750000 -0.1250000 0.3750000 5 6
-0.8750000 0.3750000 -0.1250000 7 17
-0.3750000 -0.1250000 -0.6250000 6 -14
0.1250000 -0.6250000 -0.1250000 3 12
0.1250000 0.3750000 -0.1250000 2 -10
0.6250000 -0.1250000 0.3750000 6 -7
0.1250000 0.6250000 0.6250000 8 1
-0.3750000 -0.8750000 0.1250000 7 10
-0.3750000 0.1250000 0.1250000 2 -8
0.1250000 -0.3750000 0.6250000 6 -3
-0.3750000 0.1250000 -0.8750000 7 16
0.1250000 -0.3750000 -0.3750000 5 4
0.1250000 0.6250000 -0.3750000 6 -24
0.6250000 0.1250000 0.1250000 3 5
0.3750000 0.3750000 0.3750000 9 1
-0.1250000 0.8750000 -0.1250000 4 11
-0.1250000 -0.1250000 -0.1250000 1 -1
0.3750000 -0.6250000 0.3750000 10 -11
-0.1250000 -0.1250000 0.8750000 4 2
-0.6250000 0.3750000 0.3750000 10 -8
0.3750000 0.3750000 -0.6250000 10 -2
0.8750000 -0.1250000 -0.1250000 4 8
0.3750000 0.3750000 0.6250000 10 1
-0.1250000 0.8750000 0.1250000 4 -12
-0.1250000 -0.1250000 0.1250000 1 2
-0.6250000 0.3750000 -0.3750000 10 7
-0.1250000 -0.1250000 -0.8750000 4 -1
0.3750000 -0.6250000 -0.3750000 10 12
0.3750000 0.3750000 -0.3750000 9 -2
0.8750000 -0.1250000 0.1250000 4 -7
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 40 40 15 362 362 76
Max 41 41 16 366 366 77
Sum 163 163 61 1459 1459 307
bravais-lattice index = 2
lattice parameter (a_0) = 10.2000 a.u.
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
@ -31,26 +133,30 @@
number of Kohn-Sham states= 8
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
cutoff for Fock operator = 48.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE0 (6484)
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
PseudoPot. # 1 for Si read from file:
/home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
@ -60,17 +166,19 @@
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
48 Sym.Ops. (with inversion)
24 Sym. Ops. (no inversion) found
(note: 24 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
site n. atom positions (a_0 units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 10
cart. coord. in units 2pi/a_0
number of k points= 10
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
@ -82,28 +190,20 @@
k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
G cutoff = 126.4975 ( 1459 G-vectors) FFT grid: ( 16, 16, 16)
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 192, 8)
NL pseudopotentials 0.02 Mb ( 192, 8)
Each V/rho on FFT grid 0.06 Mb ( 4096)
Each G-vector array 0.01 Mb ( 1459)
G-vector shells 0.00 Mb ( 43)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.09 Mb ( 192, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 8)
Arrays for rho mixing 0.50 Mb ( 4096, 8)
Estimated max dynamical RAM per process > 58.53Mb
Estimated total allocated dynamical RAM > 234.13Mb
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 atomic wfcs
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.30 secs
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 1.2 Mb
per-process dynamical memory: 3.8 Mb
Self-consistent Calculation
@ -115,251 +215,261 @@
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.07E-04, avg # of iterations = 1.0
ethr = 8.08E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.84 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.82338789 Ry
Harris-Foulkes estimate = -15.83973300 Ry
estimated scf accuracy < 0.06416663 Ry
total energy = -15.82340171 Ry
Harris-Foulkes estimate = -15.83974535 Ry
estimated scf accuracy < 0.06415815 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.02E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.05 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.82633125 Ry
Harris-Foulkes estimate = -15.82633974 Ry
estimated scf accuracy < 0.00228008 Ry
total energy = -15.82634549 Ry
Harris-Foulkes estimate = -15.82635422 Ry
estimated scf accuracy < 0.00228095 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.85E-05, avg # of iterations = 1.9
ethr = 2.85E-05, avg # of iterations = 1.8
total cpu time spent up to now is 1.28 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.82643362 Ry
Harris-Foulkes estimate = -15.82642126 Ry
estimated scf accuracy < 0.00004960 Ry
total energy = -15.82644652 Ry
Harris-Foulkes estimate = -15.82643410 Ry
estimated scf accuracy < 0.00005000 Ry
iteration # 4 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.20E-07, avg # of iterations = 2.3
ethr = 6.25E-07, avg # of iterations = 2.4
total cpu time spent up to now is 1.53 secs
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.4477 4.7282 5.9961 5.9961 8.9448 9.3569 9.3569 11.1861
-5.4475 4.7283 5.9962 5.9962 8.9450 9.3570 9.3570 11.1866
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-4.9211 3.1159 4.9391 5.0502 8.5385 10.1245 10.8747 11.2285
-4.9209 3.1161 4.9392 5.0504 8.5386 10.1247 10.8748 11.2286
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-3.8638 1.4055 3.5835 4.0275 7.7542 9.3314 12.4143 12.7128
-3.8636 1.4057 3.5836 4.0276 7.7543 9.3315 12.4144 12.7129
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-2.3517 -0.4976 2.7929 3.5449 7.2967 8.3740 14.7162 14.7746
-2.3515 -0.4974 2.7930 3.5450 7.2969 8.3742 14.7163 14.7747
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-4.4110 1.6834 3.9583 5.4868 9.1321 10.0723 10.2721 12.7292
-4.4108 1.6836 3.9584 5.4869 9.1323 10.0724 10.2722 12.7294
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-3.4332 0.4714 2.9371 4.3207 9.2854 9.9750 11.4584 12.3759
-3.4330 0.4716 2.9372 4.3208 9.2855 9.9752 11.4586 12.3760
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-2.1680 -0.5990 2.1708 3.2760 8.7959 10.7115 11.7004 13.8811
-2.1678 -0.5988 2.1709 3.2761 8.7960 10.7116 11.7005 13.8813
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-2.6947 -0.3359 2.2539 4.3556 8.2625 11.9049 11.9153 13.4108
-2.6944 -0.3357 2.2540 4.3557 8.2626 11.9051 11.9154 13.4109
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-3.9477 0.3457 5.1682 5.1682 8.1195 9.8727 9.8727 14.3023
-3.9475 0.3458 5.1683 5.1683 8.1198 9.8728 9.8728 14.3024
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2022 -0.4691 3.9980 4.6816 8.6288 9.9414 10.5367 13.8202
-3.2020 -0.4690 3.9981 4.6817 8.6290 9.9415 10.5368 13.8203
highest occupied, lowest unoccupied level (ev): 5.9961 7.2967
0.618038723237103 0.618038723237103
EXX divergence ( 2)= -102.2162 0.8333
exx_div : 0.01s CPU
! EXXALFA SET TO 0.250000000000000
NOW GO BACK TO REFINE HYBRID CALCULATION
-2.16226177528856
highest occupied, lowest unoccupied level (ev): 5.9962 7.2969
! total energy = -15.82645316 Ry
Harris-Foulkes estimate = -15.82645297 Ry
estimated scf accuracy < 0.00000025 Ry
convergence has been achieved in 4 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.2 secs
per-process dynamical memory: 8.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.20E-07, avg # of iterations = 3.6
ethr = 6.25E-07, avg # of iterations = 3.6
total cpu time spent up to now is 28.10 secs
total cpu time spent up to now is 1.0 secs
total energy = -15.84983983 Ry
Harris-Foulkes estimate = -15.84984398 Ry
estimated scf accuracy < 0.00004275 Ry
total energy = -15.84984462 Ry
Harris-Foulkes estimate = -15.84984878 Ry
estimated scf accuracy < 0.00004268 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.34E-07, avg # of iterations = 1.0
ethr = 5.33E-07, avg # of iterations = 1.0
total cpu time spent up to now is 41.10 secs
total cpu time spent up to now is 1.4 secs
total energy = -15.84984168 Ry
Harris-Foulkes estimate = -15.84984126 Ry
estimated scf accuracy < 0.00000258 Ry
total energy = -15.84984646 Ry
Harris-Foulkes estimate = -15.84984605 Ry
estimated scf accuracy < 0.00000258 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.22E-08, avg # of iterations = 1.0
ethr = 3.23E-08, avg # of iterations = 1.0
total cpu time spent up to now is 54.24 secs
total cpu time spent up to now is 1.7 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.5247 3.6818 4.9737 4.9737 9.8743 10.2174 10.2174 12.2739
-7.5247 3.6818 4.9736 4.9736 9.8744 10.2173 10.2173 12.2742
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.9638 2.0462 3.8721 4.0587 9.3554 11.0817 11.7980 12.1340
-6.9637 2.0463 3.8720 4.0587 9.3554 11.0818 11.7979 12.1340
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.8533 0.2794 2.5315 2.9259 8.5269 10.1605 13.4039 13.6743
-5.8533 0.2795 2.5315 2.9258 8.5269 10.1606 13.4039 13.6743
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-4.1525 -1.9031 1.6836 2.4133 8.0560 9.1634 15.7653 15.8550
-4.1525 -1.9031 1.6835 2.4132 8.0560 9.1634 15.7652 15.8550
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.4278 0.5495 2.8880 4.4926 10.0626 10.9232 11.1647 13.7005
-6.4278 0.5496 2.8880 4.4926 10.0627 10.9232 11.1647 13.7005
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-5.3374 -0.8259 1.8533 3.2792 10.1154 10.8515 12.3471 13.3507
-5.3374 -0.8258 1.8533 3.2791 10.1155 10.8515 12.3471 13.3506
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.8890 -2.1012 1.0925 2.1744 9.6016 11.5459 12.6304 14.8896
-3.8890 -2.1011 1.0924 2.1744 9.6017 11.5459 12.6304 14.8896
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.4656 -1.7729 1.1755 3.2834 9.0802 12.8332 12.8490 14.3963
-4.4655 -1.7729 1.1754 3.2834 9.0802 12.8332 12.8490 14.3963
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.9451 -0.8634 4.1239 4.1239 9.0151 10.7545 10.7545 15.2873
-5.9450 -0.8633 4.1238 4.1238 9.0153 10.7544 10.7544 15.2872
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-5.0445 -1.8762 2.9355 3.5936 9.4717 10.8507 11.4360 14.7823
-5.0445 -1.8761 2.9355 3.5936 9.4718 10.8507 11.4360 14.7822
highest occupied, lowest unoccupied level (ev): 4.9737 8.0560
-2.16226177528856 -2.16309702058491 -2.16412653454740
dexx = 0.00009713 Ry
highest occupied, lowest unoccupied level (ev): 4.9736 8.0560
! total energy = -15.84993889 Ry
Harris-Foulkes estimate = -15.84993888 Ry
estimated scf accuracy < 0.00000003 Ry
! total energy = -15.84984653 Ry
Harris-Foulkes estimate = -15.84984652 Ry
estimated scf accuracy < 0.00000003 Ry
The total energy is the sum of the following terms:
convergence has been achieved in 3 iterations
one-electron contribution = 2.65385866 Ry
hartree contribution = 1.09371982 Ry
xc contribution = -3.77879255 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 2.16309702 Ry
+ Fock energy = -1.08206327 Ry
NOW GO BACK TO REFINE HYBRID CALCULATION
total energy = -15.84994368 Ry
Harris-Foulkes estimate = -15.84994367 Ry
est. exchange err (dexx) = 0.00009715 Ry
- averaged Fock potential = 2.16309631 Ry
+ Fock energy = -1.08206406 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 1.8 secs
per-process dynamical memory: 8.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.22E-08, avg # of iterations = 3.0
ethr = 3.23E-08, avg # of iterations = 3.0
total cpu time spent up to now is 75.45 secs
total cpu time spent up to now is 2.4 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.5228 3.6776 4.9568 4.9568 9.8881 10.2256 10.2256 12.2801
-7.5227 3.6776 4.9567 4.9567 9.8881 10.2255 10.2255 12.2805
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.9610 2.0475 3.8629 4.0540 9.3635 11.0888 11.8003 12.1363
-6.9610 2.0475 3.8629 4.0540 9.3635 11.0889 11.8002 12.1363
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.8514 0.2818 2.5305 2.9186 8.5346 10.1636 13.4059 13.6729
-5.8513 0.2818 2.5304 2.9186 8.5346 10.1636 13.4059 13.6729
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-4.1538 -1.9044 1.6829 2.4051 8.0652 9.1660 15.7640 15.8567
-4.1537 -1.9044 1.6828 2.4050 8.0652 9.1660 15.7640 15.8567
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.4251 0.5510 2.8849 4.4819 10.0744 10.9273 11.1685 13.7036
-6.4251 0.5510 2.8849 4.4818 10.0745 10.9272 11.1685 13.7036
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-5.3349 -0.8255 1.8534 3.2751 10.1189 10.8543 12.3477 13.3510
-5.3348 -0.8254 1.8534 3.2750 10.1189 10.8543 12.3477 13.3510
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.8871 -2.1007 1.0934 2.1719 9.6042 11.5454 12.6314 14.8913
-3.8871 -2.1006 1.0933 2.1718 9.6042 11.5454 12.6314 14.8912
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.4639 -1.7729 1.1768 3.2752 9.0896 12.8342 12.8496 14.3985
-4.4639 -1.7729 1.1768 3.2752 9.0896 12.8342 12.8495 14.3985
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.9449 -0.8619 4.1097 4.1097 9.0282 10.7632 10.7632 15.2934
-5.9449 -0.8619 4.1097 4.1097 9.0284 10.7632 10.7632 15.2934
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-5.0444 -1.8774 2.9335 3.5825 9.4809 10.8540 11.4381 14.7829
-5.0443 -1.8774 2.9335 3.5824 9.4809 10.8540 11.4381 14.7829
highest occupied, lowest unoccupied level (ev): 4.9568 8.0652
-2.16412653454740 -2.16436868627491 -2.16461491529831
dexx = 0.00000204 Ry
highest occupied, lowest unoccupied level (ev): 4.9567 8.0652
! total energy = -15.84995327 Ry
Harris-Foulkes estimate = -15.84995344 Ry
estimated scf accuracy < 0.00000066 Ry
! total energy = -15.84995603 Ry
Harris-Foulkes estimate = -15.84995620 Ry
estimated scf accuracy < 0.00000066 Ry
The total energy is the sum of the following terms:
convergence has been achieved in 1 iterations
one-electron contribution = 2.65256562 Ry
hartree contribution = 1.09408965 Ry
xc contribution = -3.77891120 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 2.16436869 Ry
+ Fock energy = -1.08230746 Ry
NOW GO BACK TO REFINE HYBRID CALCULATION
total energy = -15.84995807 Ry
Harris-Foulkes estimate = -15.84995824 Ry
est. exchange err (dexx) = 0.00000204 Ry
- averaged Fock potential = 2.16437076 Ry
+ Fock energy = -1.08230874 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 2.5 secs
per-process dynamical memory: 8.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.22E-08, avg # of iterations = 1.7
ethr = 3.23E-08, avg # of iterations = 1.7
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
@ -367,108 +477,130 @@ EXX divergence ( 2)= -102.2162 0.8333
Davidson diagonalization with overlap
ethr = 1.22E-10, avg # of iterations = 2.4
total cpu time spent up to now is 104.19 secs
total cpu time spent up to now is 3.4 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.5223 3.6776 4.9549 4.9549 9.8898 10.2271 10.2271 12.2808
-7.5222 3.6776 4.9548 4.9548 9.8899 10.2270 10.2270 12.2812
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.9604 2.0482 3.8622 4.0539 9.3646 11.0899 11.8009 12.1367
-6.9604 2.0483 3.8622 4.0539 9.3645 11.0900 11.8008 12.1367
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.8507 0.2823 2.5308 2.9181 8.5355 10.1639 13.4065 13.6730
-5.8507 0.2824 2.5308 2.9181 8.5355 10.1639 13.4065 13.6729
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-4.1535 -1.9046 1.6832 2.4043 8.0663 9.1663 15.7643 15.8571
-4.1535 -1.9045 1.6832 2.4043 8.0663 9.1664 15.7643 15.8571
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.4244 0.5515 2.8848 4.4809 10.0761 10.9280 11.1692 13.7041
-6.4244 0.5515 2.8847 4.4809 10.0762 10.9280 11.1692 13.7042
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-5.3340 -0.8252 1.8538 3.2750 10.1194 10.8547 12.3478 13.3512
-5.3340 -0.8252 1.8537 3.2750 10.1195 10.8548 12.3478 13.3512
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.8864 -2.1003 1.0937 2.1718 9.6045 11.5454 12.6315 14.8916
-3.8863 -2.1003 1.0937 2.1718 9.6045 11.5454 12.6316 14.8916
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.4634 -1.7726 1.1773 3.2746 9.0907 12.8345 12.8499 14.3990
-4.4634 -1.7725 1.1773 3.2745 9.0908 12.8346 12.8498 14.3990
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.9446 -0.8615 4.1081 4.1081 9.0297 10.7649 10.7649 15.2938
-5.9446 -0.8615 4.1080 4.1080 9.0298 10.7648 10.7648 15.2938
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-5.0440 -1.8775 2.9338 3.5814 9.4820 10.8545 11.4387 14.7831
-5.0439 -1.8775 2.9338 3.5813 9.4821 10.8545 11.4387 14.7831
highest occupied, lowest unoccupied level (ev): 4.9549 8.0663
-2.16461491529831 -2.16465096802675 -2.16468715554926
dexx = 0.00000007 Ry
highest occupied, lowest unoccupied level (ev): 4.9548 8.0663
! total energy = -15.84995366 Ry
Harris-Foulkes estimate = -15.84995367 Ry
estimated scf accuracy < 0.00000001 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.65225706 Ry
hartree contribution = 1.09417953 Ry
xc contribution = -3.77893906 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 2.16465097 Ry
+ Fock energy = -1.08234358 Ry
! total energy = -15.84995839 Ry
Harris-Foulkes estimate = -15.84995840 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 1 iterations
Writing output data file silicon.save
!! total energy = -15.84995846 Ry
Harris-Foulkes estimate = -15.84995847 Ry
est. exchange err (dexx) = 0.00000007 Ry
- averaged Fock potential = 2.16465350 Ry
+ Fock energy = -1.08234483 Ry
EXX self-consistency reached
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -83.88
-0.00057021 -0.00000000 -0.00000000 -83.88 -0.00 -0.00
0.00000000 -0.00057021 0.00000000 0.00 -83.88 0.00
-0.00000000 0.00000000 -0.00057021 -0.00 0.00 -83.88
Writing output data file silicon.save
PWSCF : 1m48.70s CPU time, 1m50.15s wall time
init_run : 0.22s CPU
electrons : 108.03s CPU
init_run : 0.01s CPU 0.03s WALL ( 1 calls)
electrons : 2.18s CPU 3.06s WALL ( 4 calls)
stress : 0.11s CPU 0.13s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.12s CPU
potinit : 0.01s CPU
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 70.62s CPU ( 11 calls, 6.420 s avg)
sum_band : 0.66s CPU ( 11 calls, 0.060 s avg)
v_of_rho : 0.13s CPU ( 11 calls, 0.012 s avg)
mix_rho : 0.00s CPU ( 11 calls, 0.000 s avg)
c_bands : 2.16s CPU 3.02s WALL ( 11 calls)
sum_band : 0.00s CPU 0.02s WALL ( 11 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 11 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.04s CPU ( 230 calls, 0.000 s avg)
cegterg : 70.58s CPU ( 110 calls, 0.642 s avg)
init_us_2 : 0.00s CPU 0.01s WALL ( 310 calls)
cegterg : 2.16s CPU 3.01s WALL ( 110 calls)
Called by sum_band:
Called by *egterg:
h_psi : 70.35s CPU ( 346 calls, 0.203 s avg)
g_psi : 0.03s CPU ( 226 calls, 0.000 s avg)
cdiaghg : 0.20s CPU ( 286 calls, 0.001 s avg)
h_psi : 2.08s CPU 2.92s WALL ( 346 calls)
g_psi : 0.00s CPU 0.00s WALL ( 226 calls)
cdiaghg : 0.05s CPU 0.05s WALL ( 286 calls)
Called by h_psi:
add_vuspsi : 0.01s CPU ( 346 calls, 0.000 s avg)
h_psi:pot : 0.10s CPU 0.13s WALL ( 346 calls)
h_psi:calbec : 0.00s CPU 0.01s WALL ( 346 calls)
vloc_psi : 0.09s CPU 0.12s WALL ( 346 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 346 calls)
General routines
calbec : 0.02s CPU ( 346 calls, 0.000 s avg)
cft3 : 0.07s CPU ( 107 calls, 0.001 s avg)
cft3s : 70.90s CPU ( 111372 calls, 0.001 s avg)
davcio : 0.00s CPU ( 470 calls, 0.000 s avg)
calbec : 0.00s CPU 0.01s WALL ( 426 calls)
fft : 0.00s CPU 0.00s WALL ( 124 calls)
fftw : 0.08s CPU 0.12s WALL ( 5456 calls)
fftc : 1.66s CPU 2.35s WALL ( 90880 calls)
fftcw : 0.04s CPU 0.05s WALL ( 3000 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 0.98s CPU 1.58s WALL ( 99460 calls)
EXX routines
exx_grid : 0.01s CPU
exxinit : 0.48s CPU ( 4 calls, 0.120 s avg)
vexx : 68.61s CPU ( 187 calls, 0.367 s avg)
exxen2 : 36.13s CPU ( 9 calls, 4.015 s avg)
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.04s CPU 0.08s WALL ( 4 calls)
vexx : 1.98s CPU 2.78s WALL ( 187 calls)
exxenergy : 0.26s CPU 0.34s WALL ( 7 calls)
PWSCF : 2.72s CPU 3.75s WALL
This run was terminated on: 17:38: 0 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

442
PW/examples/EXX_example/reference/si.PBE0_nq=4.out
View File

@ -1,29 +1,51 @@
Program PWSCF v.4.1CVS starts ...
Today is 6Mar2009 at 22:45:30
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:38: 0
!!! EXPERIMENTAL VERSION WITH EXX STUFF !!!
!!! DO NOT USE IT FOR ANY PRODUCTION RUN !!!
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
Current dimensions of program pwscf are:
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
!!! XC functional enforced from input :
Exchange-correlation = PBE0 (6484)
!!! Any further DFT definition will be discarded
!!! Please, verify this is what you really want !
tcpu = 0.1 self-consistency for image 0
EXX : q-grid dimensions are 4 4 4
EXX : q->0 dealt with 8/7 -1/7 trick
EXX GRID CHECK SUCCESSFUL
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: setup a grid of 256 q-points centered on each k-point
(set verbosity='high' to see the list)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 40 40 15 362 362 76
Max 41 41 16 366 366 77
Sum 163 163 61 1459 1459 307
bravais-lattice index = 2
lattice parameter (a_0) = 10.2000 a.u.
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
@ -31,26 +53,30 @@
number of Kohn-Sham states= 8
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
cutoff for Fock operator = 48.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE0 (6484)
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
PseudoPot. # 1 for Si read from file:
/home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
@ -60,17 +86,19 @@
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
48 Sym.Ops. (with inversion)
24 Sym. Ops. (no inversion) found
(note: 24 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
site n. atom positions (a_0 units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 10
cart. coord. in units 2pi/a_0
number of k points= 10
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
@ -82,28 +110,20 @@
k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
G cutoff = 126.4975 ( 1459 G-vectors) FFT grid: ( 16, 16, 16)
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 192, 8)
NL pseudopotentials 0.02 Mb ( 192, 8)
Each V/rho on FFT grid 0.06 Mb ( 4096)
Each G-vector array 0.01 Mb ( 1459)
G-vector shells 0.00 Mb ( 43)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.09 Mb ( 192, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 8)
Arrays for rho mixing 0.50 Mb ( 4096, 8)
Estimated max dynamical RAM per process > 186.58Mb
Estimated total allocated dynamical RAM > 746.32Mb
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 atomic wfcs
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.25 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.2 Mb
per-process dynamical memory: 3.8 Mb
Self-consistent Calculation
@ -115,177 +135,185 @@
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.07E-04, avg # of iterations = 1.0
ethr = 8.08E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.99 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.82338789 Ry
Harris-Foulkes estimate = -15.83973300 Ry
estimated scf accuracy < 0.06416663 Ry
total energy = -15.82340171 Ry
Harris-Foulkes estimate = -15.83974535 Ry
estimated scf accuracy < 0.06415815 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.02E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.26 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.82633125 Ry
Harris-Foulkes estimate = -15.82633974 Ry
estimated scf accuracy < 0.00228008 Ry
total energy = -15.82634549 Ry
Harris-Foulkes estimate = -15.82635422 Ry
estimated scf accuracy < 0.00228095 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.85E-05, avg # of iterations = 1.9
ethr = 2.85E-05, avg # of iterations = 1.8
total cpu time spent up to now is 1.56 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.82643362 Ry
Harris-Foulkes estimate = -15.82642126 Ry
estimated scf accuracy < 0.00004960 Ry
total energy = -15.82644652 Ry
Harris-Foulkes estimate = -15.82643410 Ry
estimated scf accuracy < 0.00005000 Ry
iteration # 4 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.20E-07, avg # of iterations = 2.3
ethr = 6.25E-07, avg # of iterations = 2.4
total cpu time spent up to now is 1.90 secs
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.4477 4.7282 5.9961 5.9961 8.9448 9.3569 9.3569 11.1861
-5.4475 4.7283 5.9962 5.9962 8.9450 9.3570 9.3570 11.1866
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-4.9211 3.1159 4.9391 5.0502 8.5385 10.1245 10.8747 11.2285
-4.9209 3.1161 4.9392 5.0504 8.5386 10.1247 10.8748 11.2286
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-3.8638 1.4055 3.5835 4.0275 7.7542 9.3314 12.4143 12.7128
-3.8636 1.4057 3.5836 4.0276 7.7543 9.3315 12.4144 12.7129
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-2.3517 -0.4976 2.7929 3.5449 7.2967 8.3740 14.7162 14.7746
-2.3515 -0.4974 2.7930 3.5450 7.2969 8.3742 14.7163 14.7747
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-4.4110 1.6834 3.9583 5.4868 9.1321 10.0723 10.2721 12.7292
-4.4108 1.6836 3.9584 5.4869 9.1323 10.0724 10.2722 12.7294
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-3.4332 0.4714 2.9371 4.3207 9.2854 9.9750 11.4584 12.3759
-3.4330 0.4716 2.9372 4.3208 9.2855 9.9752 11.4586 12.3760
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-2.1680 -0.5990 2.1708 3.2760 8.7959 10.7115 11.7004 13.8811
-2.1678 -0.5988 2.1709 3.2761 8.7960 10.7116 11.7005 13.8813
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-2.6947 -0.3359 2.2539 4.3556 8.2625 11.9049 11.9153 13.4108
-2.6944 -0.3357 2.2540 4.3557 8.2626 11.9051 11.9154 13.4109
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-3.9477 0.3457 5.1682 5.1682 8.1195 9.8727 9.8727 14.3023
-3.9475 0.3458 5.1683 5.1683 8.1198 9.8728 9.8728 14.3024
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2022 -0.4691 3.9980 4.6816 8.6288 9.9414 10.5367 13.8202
-3.2020 -0.4690 3.9981 4.6817 8.6290 9.9415 10.5368 13.8203
highest occupied, lowest unoccupied level (ev): 5.9961 7.2967
0.618038723237103 0.618038723237103
EXX divergence ( 4)= -51.1081 0.8333
exx_div : 0.02s CPU
! EXXALFA SET TO 0.250000000000000
NOW GO BACK TO REFINE HYBRID CALCULATION
-2.13705926737449
highest occupied, lowest unoccupied level (ev): 5.9962 7.2969
! total energy = -15.82645316 Ry
Harris-Foulkes estimate = -15.82645297 Ry
estimated scf accuracy < 0.00000025 Ry
convergence has been achieved in 4 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 18.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.20E-07, avg # of iterations = 3.9
ethr = 6.25E-07, avg # of iterations = 3.9
total cpu time spent up to now is 183.95 secs
total cpu time spent up to now is 6.3 secs
total energy = -15.83782884 Ry
Harris-Foulkes estimate = -15.83783755 Ry
estimated scf accuracy < 0.00005799 Ry
total energy = -15.83783412 Ry
Harris-Foulkes estimate = -15.83784291 Ry
estimated scf accuracy < 0.00005808 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.25E-07, avg # of iterations = 1.0
ethr = 7.26E-07, avg # of iterations = 1.0
total cpu time spent up to now is 273.84 secs
total cpu time spent up to now is 9.2 secs
total energy = -15.83782977 Ry
Harris-Foulkes estimate = -15.83782989 Ry
estimated scf accuracy < 0.00000399 Ry
total energy = -15.83783505 Ry
Harris-Foulkes estimate = -15.83783517 Ry
estimated scf accuracy < 0.00000399 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.98E-08, avg # of iterations = 1.0
total cpu time spent up to now is 363.68 secs
total cpu time spent up to now is 12.0 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.5467 3.9718 5.2848 5.2848 9.6924 10.0963 10.0963 12.0987
-7.5466 3.9718 5.2848 5.2848 9.6924 10.0962 10.0962 12.0990
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.9573 2.0984 4.1223 4.3189 9.1946 10.9642 11.7309 12.0639
-6.9573 2.0985 4.1222 4.3189 9.1946 10.9643 11.7308 12.0639
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.7689 0.1319 2.6426 3.0671 8.3384 10.0323 13.4421 13.7659
-5.7688 0.1320 2.6425 3.0671 8.3384 10.0323 13.4421 13.7658
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-4.0816 -2.0123 1.7390 2.5141 7.8630 8.9863 15.9310 15.9958
-4.0816 -2.0123 1.7389 2.5141 7.8631 8.9863 15.9310 15.9957
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.3841 0.4460 3.0933 4.7154 9.8830 10.8924 11.0514 13.7204
-6.3841 0.4460 3.0932 4.7154 9.8831 10.8923 11.0514 13.7204
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-5.2948 -0.9227 1.9072 3.4734 9.9872 10.7310 12.3754 13.3863
-5.2948 -0.9227 1.9072 3.4733 9.9872 10.7310 12.3754 13.3863
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.8800 -2.1221 1.0143 2.2917 9.4407 11.5231 12.6777 15.0164
-3.8799 -2.1220 1.0143 2.2916 9.4408 11.5231 12.6777 15.0164
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.4670 -1.8370 1.1079 3.4332 8.9204 12.8160 12.9090 14.5026
-4.4670 -1.8369 1.1078 3.4331 8.9205 12.8161 12.9089 14.5026
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.8600 -1.0847 4.3309 4.3309 8.8146 10.6746 10.6746 15.2367
-5.8599 -1.0847 4.3308 4.3308 8.8148 10.6746 10.6746 15.2367
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-5.0425 -1.9910 3.1275 3.8151 9.3277 10.7053 11.3602 14.8972
-5.0425 -1.9909 3.1274 3.8150 9.3278 10.7054 11.3602 14.8971
highest occupied, lowest unoccupied level (ev): 5.2848 7.8630
-2.13705926737449 -2.14016584519746 -2.14369055012551
dexx = 0.00020906 Ry
highest occupied, lowest unoccupied level (ev): 5.2848 7.8631
! total energy = -15.83803896 Ry
Harris-Foulkes estimate = -15.83803896 Ry
estimated scf accuracy < 0.00000001 Ry
! total energy = -15.83783518 Ry
Harris-Foulkes estimate = -15.83783517 Ry
estimated scf accuracy < 0.00000001 Ry
The total energy is the sum of the following terms:
convergence has been achieved in 3 iterations
one-electron contribution = 2.67236950 Ry
hartree contribution = 1.10276686 Ry
xc contribution = -3.78173732 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 2.14016585 Ry
+ Fock energy = -1.07184528 Ry
NOW GO BACK TO REFINE HYBRID CALCULATION
total energy = -15.83804431 Ry
Harris-Foulkes estimate = -15.83804430 Ry
est. exchange err (dexx) = 0.00020913 Ry
- averaged Fock potential = 2.14016591 Ry
+ Fock energy = -1.07184657 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 12.9 secs
per-process dynamical memory: 18.7 Mb
Self-consistent Calculation
@ -293,192 +321,216 @@ EXX divergence ( 4)= -51.1081 0.8333
Davidson diagonalization with overlap
ethr = 4.98E-08, avg # of iterations = 3.0
total cpu time spent up to now is 505.22 secs
total cpu time spent up to now is 16.9 secs
total energy = -15.83807277 Ry
Harris-Foulkes estimate = -15.83807479 Ry
estimated scf accuracy < 0.00000477 Ry
total energy = -15.83807812 Ry
Harris-Foulkes estimate = -15.83808015 Ry
estimated scf accuracy < 0.00000477 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.96E-08, avg # of iterations = 1.0
ethr = 5.97E-08, avg # of iterations = 1.0
total cpu time spent up to now is 595.37 secs
total cpu time spent up to now is 19.7 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.5406 3.9591 5.2631 5.2631 9.7114 10.1130 10.1130 12.1162
-7.5405 3.9591 5.2630 5.2630 9.7115 10.1129 10.1129 12.1165
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.9513 2.0944 4.1086 4.3056 9.2093 10.9793 11.7393 12.0698
-6.9512 2.0944 4.1085 4.3056 9.2093 10.9794 11.7392 12.0699
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.7640 0.1334 2.6355 3.0574 8.3552 10.0432 13.4478 13.7694
-5.7639 0.1335 2.6355 3.0573 8.3552 10.0433 13.4478 13.7694
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-4.0778 -2.0090 1.7345 2.5050 7.8804 8.9979 15.9337 15.9991
-4.0777 -2.0089 1.7345 2.5049 7.8804 8.9979 15.9336 15.9991
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.3786 0.4481 3.0854 4.6961 9.9011 10.9065 11.0568 13.7280
-6.3786 0.4481 3.0854 4.6960 9.9012 10.9064 11.0568 13.7280
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-5.2898 -0.9195 1.9051 3.4612 9.9980 10.7408 12.3832 13.3897
-5.2897 -0.9195 1.9050 3.4611 9.9980 10.7409 12.3832 13.3897
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.8757 -2.1187 1.0159 2.2845 9.4519 11.5265 12.6862 15.0205
-3.8756 -2.1187 1.0159 2.2845 9.4519 11.5264 12.6863 15.0204
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.4628 -1.8329 1.1099 3.4210 8.9364 12.8182 12.9160 14.5072
-4.4628 -1.8328 1.1099 3.4210 8.9365 12.8182 12.9159 14.5072
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.8556 -1.0799 4.3150 4.3150 8.8385 10.6858 10.6858 15.2440
-5.8555 -1.0799 4.3149 4.3149 8.8386 10.6857 10.6857 15.2440
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-5.0378 -1.9859 3.1192 3.8006 9.3440 10.7152 11.3691 14.9012
-5.0377 -1.9859 3.1192 3.8005 9.3441 10.7152 11.3690 14.9012
highest occupied, lowest unoccupied level (ev): 5.2631 7.8804
-2.14369055012551 -2.14446224183211 -2.14524685786786
dexx = 0.00000646 Ry
highest occupied, lowest unoccupied level (ev): 5.2630 7.8804
! total energy = -15.83807949 Ry
Harris-Foulkes estimate = -15.83807953 Ry
estimated scf accuracy < 0.00000014 Ry
! total energy = -15.83807839 Ry
Harris-Foulkes estimate = -15.83807843 Ry
estimated scf accuracy < 0.00000014 Ry
The total energy is the sum of the following terms:
convergence has been achieved in 2 iterations
one-electron contribution = 2.66699007 Ry
hartree contribution = 1.10546468 Ry
xc contribution = -3.78261448 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 2.14446224 Ry
+ Fock energy = -1.07262343 Ry
NOW GO BACK TO REFINE HYBRID CALCULATION
total energy = -15.83808485 Ry
Harris-Foulkes estimate = -15.83808489 Ry
est. exchange err (dexx) = 0.00000647 Ry
- averaged Fock potential = 2.14446529 Ry
+ Fock energy = -1.07262519 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 20.6 secs
per-process dynamical memory: 18.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.96E-08, avg # of iterations = 2.0
ethr = 5.97E-08, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.91E-09, avg # of iterations = 1.1
ethr = 2.92E-09, avg # of iterations = 1.1
total cpu time spent up to now is 790.49 secs
total cpu time spent up to now is 26.7 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.5399 3.9554 5.2590 5.2590 9.7135 10.1159 10.1159 12.1184
-7.5399 3.9554 5.2589 5.2589 9.7136 10.1159 10.1159 12.1187
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.9507 2.0929 4.1060 4.3021 9.2114 10.9815 11.7408 12.0709
-6.9507 2.0929 4.1060 4.3021 9.2114 10.9816 11.7408 12.0709
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.7637 0.1328 2.6337 3.0558 8.3579 10.0453 13.4481 13.7697
-5.7637 0.1328 2.6336 3.0558 8.3579 10.0454 13.4482 13.7696
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-4.0777 -2.0092 1.7332 2.5035 7.8831 9.0001 15.9340 15.9991
-4.0777 -2.0092 1.7332 2.5035 7.8831 9.0002 15.9339 15.9990
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.3782 0.4480 3.0832 4.6923 9.9036 10.9093 11.0573 13.7289
-6.3782 0.4480 3.0832 4.6922 9.9037 10.9093 11.0573 13.7290
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-5.2894 -0.9196 1.9043 3.4582 9.9999 10.7426 12.3844 13.3898
-5.2894 -0.9196 1.9043 3.4581 10.0000 10.7427 12.3844 13.3897
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.8756 -2.1189 1.0161 2.2828 9.4540 11.5269 12.6874 15.0209
-3.8756 -2.1188 1.0161 2.2827 9.4540 11.5269 12.6874 15.0209
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.4629 -1.8327 1.1101 3.4189 8.9388 12.8179 12.9172 14.5077
-4.4628 -1.8326 1.1101 3.4189 8.9388 12.8180 12.9171 14.5077
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.8554 -1.0796 4.3122 4.3122 8.8413 10.6875 10.6875 15.2454
-5.8554 -1.0796 4.3122 4.3122 8.8415 10.6874 10.6874 15.2453
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-5.0375 -1.9855 3.1168 3.7978 9.3461 10.7168 11.3710 14.9018
-5.0374 -1.9855 3.1168 3.7977 9.3462 10.7168 11.3709 14.9018
highest occupied, lowest unoccupied level (ev): 5.2590 7.8831
-2.14524685786786 -2.14542665480239 -2.14560699717851
dexx = 0.00000027 Ry
highest occupied, lowest unoccupied level (ev): 5.2589 7.8831
! total energy = -15.83808086 Ry
Harris-Foulkes estimate = -15.83808098 Ry
estimated scf accuracy < 0.00000023 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.66560445 Ry
hartree contribution = 1.10634051 Ry
xc contribution = -3.78289040 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 2.14542665 Ry
+ Fock energy = -1.07280350 Ry
! total energy = -15.83808595 Ry
Harris-Foulkes estimate = -15.83808607 Ry
estimated scf accuracy < 0.00000023 Ry
convergence has been achieved in 1 iterations
Writing output data file silicon.save
!! total energy = -15.83808622 Ry
Harris-Foulkes estimate = -15.83808634 Ry
est. exchange err (dexx) = 0.00000027 Ry
- averaged Fock potential = 2.14543027 Ry
+ Fock energy = -1.07280535 Ry
EXX self-consistency reached
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -62.97
-0.00042809 -0.00000000 0.00000000 -62.97 -0.00 0.00
-0.00000000 -0.00042809 0.00000000 -0.00 -62.97 0.00
-0.00000000 0.00000000 -0.00042809 -0.00 0.00 -62.97
Writing output data file silicon.save
PWSCF : 13m31.53s CPU time, 13m46.79s wall time
init_run : 0.17s CPU
electrons : 810.91s CPU
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 18.25s CPU 24.53s WALL ( 4 calls)
stress : 0.76s CPU 1.00s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.06s CPU
potinit : 0.01s CPU
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 605.86s CPU ( 12 calls, 50.489 s avg)
sum_band : 0.40s CPU ( 12 calls, 0.033 s avg)
v_of_rho : 0.14s CPU ( 12 calls, 0.012 s avg)
mix_rho : 0.01s CPU ( 12 calls, 0.001 s avg)
c_bands : 18.21s CPU 24.48s WALL ( 12 calls)
sum_band : 0.03s CPU 0.02s WALL ( 12 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 12 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.05s CPU ( 250 calls, 0.000 s avg)
cegterg : 605.83s CPU ( 120 calls, 5.049 s avg)
init_us_2 : 0.01s CPU 0.01s WALL ( 330 calls)
cegterg : 18.20s CPU 24.47s WALL ( 120 calls)
Called by sum_band:
Called by *egterg:
h_psi : 605.52s CPU ( 359 calls, 1.687 s avg)
g_psi : 0.03s CPU ( 229 calls, 0.000 s avg)
cdiaghg : 0.19s CPU ( 299 calls, 0.001 s avg)
h_psi : 18.13s CPU 24.37s WALL ( 359 calls)
g_psi : 0.00s CPU 0.00s WALL ( 229 calls)
cdiaghg : 0.03s CPU 0.07s WALL ( 299 calls)
Called by h_psi:
add_vuspsi : 0.02s CPU ( 359 calls, 0.000 s avg)
h_psi:pot : 0.07s CPU 0.10s WALL ( 359 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 359 calls)
vloc_psi : 0.06s CPU 0.09s WALL ( 359 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 359 calls)
General routines
calbec : 0.03s CPU ( 359 calls, 0.000 s avg)
cft3 : 0.06s CPU ( 117 calls, 0.001 s avg)
cft3s : 486.54s CPU ( 922600 calls, 0.001 s avg)
davcio : 0.00s CPU ( 510 calls, 0.000 s avg)
calbec : 0.00s CPU 0.01s WALL ( 439 calls)
fft : 0.00s CPU 0.01s WALL ( 135 calls)
fftw : 0.07s CPU 0.09s WALL ( 5822 calls)
fftc : 14.56s CPU 20.48s WALL ( 800256 calls)
fftcw : 0.06s CPU 0.09s WALL ( 3286 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 8.31s CPU 12.95s WALL ( 809499 calls)
EXX routines
exx_grid : 0.01s CPU
exxinit : 0.90s CPU ( 4 calls, 0.226 s avg)
vexx : 602.40s CPU ( 200 calls, 3.012 s avg)
exxen2 : 203.59s CPU ( 10 calls, 20.359 s avg)
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.15s CPU 0.22s WALL ( 4 calls)
vexx : 18.06s CPU 24.27s WALL ( 200 calls)
exxenergy : 2.06s CPU 2.74s WALL ( 7 calls)
PWSCF : 21.33s CPU 28.63s WALL
This run was terminated on: 17:38:28 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

291
PW/examples/EXX_example/reference/si.gaupbe_nq=1.out
View File

@ -1,15 +1,15 @@
Program PWSCF v.5.0.2 starts on 26Apr2013 at 18:24:41
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:39:14
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -23,7 +23,7 @@
Max angular momentum in pseudopotentials (lmaxx) = 3
IMPORTANT: XC functional enforced from input :
Exchange-correlation = GAUPBE ( 1 420 4 0)
Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
EXX-fraction = 0.24
Any further DFT definition will be discarded
Please, verify this is what you really want
@ -32,15 +32,26 @@
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q point setup nkqs = 10
EXX: setup a grid of 10 q-points centered on each k-point
(k+q)-points:
0.1250000 0.1250000 0.1250000 1 1
0.1250000 0.1250000 0.3750000 2 1
0.1250000 0.1250000 0.6250000 3 1
0.1250000 0.1250000 0.8750000 4 1
0.1250000 0.3750000 0.3750000 5 1
0.1250000 0.3750000 0.6250000 6 1
0.1250000 0.3750000 0.8750000 7 1
0.1250000 0.6250000 0.6250000 8 1
0.3750000 0.3750000 0.3750000 9 1
0.3750000 0.3750000 0.6250000 10 1
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 81 81 30 728 728 153
Max 82 82 31 731 731 154
Min 40 40 15 362 362 76
Max 41 41 16 366 366 77
Sum 163 163 61 1459 1459 307
bravais-lattice index = 2
@ -52,10 +63,11 @@
number of Kohn-Sham states= 8
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
cutoff for Fock operator = 48.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = GAUPBE ( 1 420 4 0)
Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
EXX-fraction = 0.24
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
@ -73,7 +85,7 @@
PseudoPot. # 1 for Si read from file:
/home/sjoshua/espresso.20130425/pseudo/Si.pz-vbc.UPF
/home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
@ -110,17 +122,9 @@
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.01 Mb ( 99, 8)
NL pseudopotentials 0.01 Mb ( 99, 8)
Each V/rho on FFT grid 0.03 Mb ( 1800)
Each G-vector array 0.01 Mb ( 728)
G-vector shells 0.00 Mb ( 43)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.05 Mb ( 99, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 8)
Arrays for rho mixing 0.22 Mb ( 1800, 8)
Estimated max dynamical RAM per process > 7.61Mb
Estimated total allocated dynamical RAM > 30.42Mb
Initial potential from superposition of free atoms
@ -129,6 +133,8 @@
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 3.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
@ -139,13 +145,13 @@
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.07E-04, avg # of iterations = 1.0
ethr = 8.08E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -15.82340180 Ry
Harris-Foulkes estimate = -15.83974476 Ry
estimated scf accuracy < 0.06415505 Ry
total energy = -15.82340171 Ry
Harris-Foulkes estimate = -15.83974535 Ry
estimated scf accuracy < 0.06415815 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
@ -153,121 +159,115 @@
total cpu time spent up to now is 0.2 secs
total energy = -15.82634547 Ry
Harris-Foulkes estimate = -15.82635432 Ry
estimated scf accuracy < 0.00228159 Ry
total energy = -15.82634549 Ry
Harris-Foulkes estimate = -15.82635422 Ry
estimated scf accuracy < 0.00228095 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.85E-05, avg # of iterations = 1.9
ethr = 2.85E-05, avg # of iterations = 1.8
total cpu time spent up to now is 0.2 secs
total energy = -15.82644721 Ry
Harris-Foulkes estimate = -15.82643492 Ry
estimated scf accuracy < 0.00004971 Ry
total energy = -15.82644652 Ry
Harris-Foulkes estimate = -15.82643410 Ry
estimated scf accuracy < 0.00005000 Ry
iteration # 4 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.21E-07, avg # of iterations = 2.3
ethr = 6.25E-07, avg # of iterations = 2.4
total cpu time spent up to now is 0.3 secs
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.4476 4.7282 5.9961 5.9961 8.9449 9.3568 9.3569 11.1864
-5.4475 4.7283 5.9962 5.9962 8.9450 9.3570 9.3570 11.1866
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-4.9211 3.1160 4.9391 5.0502 8.5385 10.1246 10.8747 11.2285
-4.9209 3.1161 4.9392 5.0504 8.5386 10.1247 10.8748 11.2286
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-3.8637 1.4055 3.5835 4.0275 7.7542 9.3314 12.4143 12.7127
-3.8636 1.4057 3.5836 4.0276 7.7543 9.3315 12.4144 12.7129
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-2.3517 -0.4976 2.7928 3.5449 7.2968 8.3741 14.7162 14.7745
-2.3515 -0.4974 2.7930 3.5450 7.2969 8.3742 14.7163 14.7747
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-4.4109 1.6834 3.9583 5.4867 9.1322 10.0722 10.2721 12.7293
-4.4108 1.6836 3.9584 5.4869 9.1323 10.0724 10.2722 12.7294
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-3.4332 0.4714 2.9371 4.3206 9.2854 9.9751 11.4585 12.3758
-3.4330 0.4716 2.9372 4.3208 9.2855 9.9752 11.4586 12.3760
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-2.1680 -0.5990 2.1708 3.2760 8.7959 10.7115 11.7004 13.8811
-2.1678 -0.5988 2.1709 3.2761 8.7960 10.7116 11.7005 13.8813
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-2.6946 -0.3359 2.2539 4.3555 8.2625 11.9049 11.9153 13.4108
-2.6944 -0.3357 2.2540 4.3557 8.2626 11.9051 11.9154 13.4109
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-3.9476 0.3457 5.1681 5.1681 8.1196 9.8727 9.8727 14.3023
-3.9475 0.3458 5.1683 5.1683 8.1198 9.8728 9.8728 14.3024
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2022 -0.4691 3.9980 4.6816 8.6289 9.9414 10.5367 13.8202
-3.2020 -0.4690 3.9981 4.6817 8.6290 9.9415 10.5368 13.8203
highest occupied, lowest unoccupied level (ev): 5.9961 7.2968
highest occupied, lowest unoccupied level (ev): 5.9962 7.2969
! total energy = -15.82645315 Ry
Harris-Foulkes estimate = -15.82645294 Ry
estimated scf accuracy < 0.00000021 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.81288870 Ry
hartree contribution = 1.10052850 Ry
xc contribution = -4.84011177 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
! total energy = -15.82645316 Ry
Harris-Foulkes estimate = -15.82645297 Ry
estimated scf accuracy < 0.00000025 Ry
convergence has been achieved in 4 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.3 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.21E-07, avg # of iterations = 3.9
ethr = 6.25E-07, avg # of iterations = 3.9
total cpu time spent up to now is 0.7 secs
total cpu time spent up to now is 0.5 secs
total energy = -16.01129150 Ry
Harris-Foulkes estimate = -16.01139234 Ry
estimated scf accuracy < 0.00004366 Ry
total energy = -16.01129144 Ry
Harris-Foulkes estimate = -16.01139209 Ry
estimated scf accuracy < 0.00004349 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.46E-07, avg # of iterations = 1.0
ethr = 5.44E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total cpu time spent up to now is 0.6 secs
total energy = -16.01126947 Ry
Harris-Foulkes estimate = -16.01129461 Ry
total energy = -16.01126940 Ry
Harris-Foulkes estimate = -16.01129453 Ry
estimated scf accuracy < 0.00000127 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.58E-08, avg # of iterations = 1.4
total cpu time spent up to now is 1.2 secs
total cpu time spent up to now is 0.7 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.3815 3.0496 4.3528 4.3528 9.9216 10.2831 10.2832 12.3862
-7.3815 3.0497 4.3528 4.3528 9.9216 10.2832 10.2832 12.3862
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
@ -283,7 +283,7 @@
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.2837 -0.0443 2.3229 3.7875 10.1081 10.9298 11.1959 13.6920
-6.2837 -0.0443 2.3229 3.7875 10.1081 10.9298 11.1959 13.6919
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
@ -295,7 +295,7 @@
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.5284 -2.1010 0.6014 2.6958 9.0930 12.7432 12.8808 14.2376
-4.5284 -2.1010 0.6014 2.6958 9.0929 12.7432 12.8808 14.2376
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
@ -307,24 +307,23 @@
highest occupied, lowest unoccupied level (ev): 4.3528 8.0857
! total energy = -16.01126329 Ry
Harris-Foulkes estimate = -16.01126959 Ry
! total energy = -16.01126323 Ry
Harris-Foulkes estimate = -16.01126952 Ry
estimated scf accuracy < 0.00000006 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.74414352 Ry
hartree contribution = 1.09067406 Ry
xc contribution = -3.98321989 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 2.07427317 Ry
+ Fock energy = -1.03689759 Ry
convergence has been achieved in 3 iterations
est. exchange err (dexx) = 0.00008526 Ry
total energy = -16.01134853 Ry
Harris-Foulkes estimate = -16.01135482 Ry
est. exchange err (dexx) = 0.00008530 Ry
- averaged Fock potential = 2.07427049 Ry
+ Fock energy = -1.03746048 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 1.2 secs
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
@ -332,21 +331,21 @@
Davidson diagonalization with overlap
ethr = 1.58E-08, avg # of iterations = 3.1
total cpu time spent up to now is 1.5 secs
total cpu time spent up to now is 0.9 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.3831 3.0434 4.3388 4.3389 9.9312 10.2884 10.2885 12.3901
-7.3831 3.0434 4.3388 4.3388 9.9312 10.2884 10.2884 12.3901
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.8150 1.3957 3.3158 3.3534 9.4112 11.1238 11.8418 12.0861
-6.8150 1.3957 3.3158 3.3534 9.4112 11.1238 11.8417 12.0861
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.7235 -0.3731 1.9153 2.3852 8.5759 10.1075 13.4430 13.6500
-5.7235 -0.3731 1.9153 2.3851 8.5759 10.1075 13.4430 13.6500
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
@ -366,36 +365,35 @@
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.5261 -2.0989 0.6003 2.6920 9.0978 12.7429 12.8829 14.2374
-4.5261 -2.0989 0.6003 2.6919 9.0978 12.7428 12.8829 14.2374
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.8330 -1.4092 3.5089 3.5089 9.0953 10.7381 10.7381 15.2622
-5.8330 -1.4092 3.5089 3.5089 9.0952 10.7381 10.7381 15.2622
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-5.0608 -2.2142 2.3282 3.0244 9.5354 10.8734 11.3847 14.6678
-5.0608 -2.2142 2.3282 3.0243 9.5354 10.8734 11.3847 14.6678
highest occupied, lowest unoccupied level (ev): 4.3389 8.0897
highest occupied, lowest unoccupied level (ev): 4.3388 8.0897
! total energy = -16.01135237 Ry
Harris-Foulkes estimate = -16.01135994 Ry
Harris-Foulkes estimate = -16.01135992 Ry
estimated scf accuracy < 0.00000033 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.74421145 Ry
hartree contribution = 1.08950958 Ry
xc contribution = -3.98277566 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 2.07496333 Ry
+ Fock energy = -1.03746084 Ry
convergence has been achieved in 1 iterations
total energy = -16.01135442 Ry
Harris-Foulkes estimate = -16.01136197 Ry
est. exchange err (dexx) = 0.00000205 Ry
- averaged Fock potential = 2.07496297 Ry
+ Fock energy = -1.03750454 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 1.5 secs
total cpu time spent up to now is 0.9 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
@ -407,9 +405,9 @@
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.06E-10, avg # of iterations = 2.0
ethr = 1.05E-10, avg # of iterations = 2.0
total cpu time spent up to now is 2.0 secs
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
@ -459,66 +457,69 @@
Harris-Foulkes estimate = -16.01135490 Ry
estimated scf accuracy < 7.8E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.74406807 Ry
hartree contribution = 1.08962860 Ry
xc contribution = -3.98279815 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 2.07503424 Ry
+ Fock energy = -1.03750454 Ry
convergence has been achieved in 1 iterations
est. exchange err (dexx) = 0.00000013 Ry
End of self-consistent calculation
!! total energy = -16.01135564 Ry
Harris-Foulkes estimate = -16.01135503 Ry
est. exchange err (dexx) = 0.00000013 Ry
- averaged Fock potential = 2.07503423 Ry
+ Fock energy = -1.03752982 Ry
EXX self-consistency reached
Writing output data file silicon.save
init_run : 0.03s CPU 0.04s WALL ( 1 calls)
electrons : 1.70s CPU 1.74s WALL ( 4 calls)
init_run : 0.02s CPU 0.06s WALL ( 1 calls)
electrons : 0.61s CPU 0.95s WALL ( 4 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
wfcinit : 0.00s CPU 0.03s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 1.45s CPU 1.47s WALL ( 11 calls)
sum_band : 0.04s CPU 0.05s WALL ( 11 calls)
v_of_rho : 0.03s CPU 0.02s WALL ( 11 calls)
c_bands : 0.57s CPU 0.85s WALL ( 11 calls)
sum_band : 0.02s CPU 0.02s WALL ( 11 calls)
v_of_rho : 0.01s CPU 0.05s WALL ( 11 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 230 calls)
cegterg : 1.44s CPU 1.46s WALL ( 110 calls)
init_us_2 : 0.00s CPU 0.02s WALL ( 300 calls)
cegterg : 0.56s CPU 0.82s WALL ( 110 calls)
Called by sum_band:
Called by *egterg:
h_psi : 1.33s CPU 1.36s WALL ( 353 calls)
h_psi : 0.48s CPU 0.71s WALL ( 353 calls)
g_psi : 0.00s CPU 0.00s WALL ( 233 calls)
cdiaghg : 0.07s CPU 0.07s WALL ( 293 calls)
cdiaghg : 0.05s CPU 0.09s WALL ( 293 calls)
Called by h_psi:
h_psi:pot : 0.09s CPU 0.14s WALL ( 353 calls)
h_psi:calbec : 0.00s CPU 0.02s WALL ( 353 calls)
vloc_psi : 0.08s CPU 0.11s WALL ( 353 calls)
add_vuspsi : 0.01s CPU 0.00s WALL ( 353 calls)
General routines
calbec : 0.00s CPU 0.01s WALL ( 353 calls)
fft : 0.01s CPU 0.01s WALL ( 118 calls)
ffts : 0.68s CPU 0.83s WALL ( 12944 calls)
fftw : 0.38s CPU 0.37s WALL ( 9042 calls)
calbec : 0.00s CPU 0.02s WALL ( 423 calls)
fft : 0.00s CPU 0.02s WALL ( 118 calls)
fftw : 0.07s CPU 0.11s WALL ( 5490 calls)
fftc : 0.24s CPU 0.39s WALL ( 11176 calls)
fftcw : 0.05s CPU 0.06s WALL ( 2954 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 0.40s CPU 0.49s WALL ( 22104 calls)
EXX routines
exx_grid : 0.01s CPU 0.01s WALL ( 1 calls)
exxinit : 0.04s CPU 0.05s WALL ( 4 calls)
vexx : 1.13s CPU 1.14s WALL ( 194 calls)
exxen2 : 0.33s CPU 0.33s WALL ( 9 calls)
PWSCF : 2.05s CPU 2.12s WALL
This run was terminated on: 18:24:43 26Apr2013
Parallel routines
fft_scatter : 0.20s CPU 0.37s WALL ( 19738 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.00s CPU 0.01s WALL ( 4 calls)
vexx : 0.39s CPU 0.57s WALL ( 194 calls)
exxenergy : 0.06s CPU 0.07s WALL ( 7 calls)
PWSCF : 0.80s CPU 1.26s WALL
This run was terminated on: 17:39:16 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

359
PW/examples/EXX_example/reference/si.gaupbe_nq=2.out
View File

@ -1,15 +1,15 @@
Program PWSCF v.5.0.2 starts on 26Apr2013 at 18:24:43
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:39:16
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -23,7 +23,7 @@
Max angular momentum in pseudopotentials (lmaxx) = 3
IMPORTANT: XC functional enforced from input :
Exchange-correlation = GAUPBE ( 1 420 4 0)
Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
EXX-fraction = 0.24
Any further DFT definition will be discarded
Please, verify this is what you really want
@ -32,15 +32,96 @@
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q point setup nkqs = 80
EXX: setup a grid of 80 q-points centered on each k-point
(k+q)-points:
0.1250000 0.1250000 0.1250000 1 1
-0.3750000 0.6250000 -0.3750000 10 11
-0.3750000 -0.3750000 -0.3750000 9 -1
0.1250000 -0.8750000 0.1250000 4 -11
-0.3750000 -0.3750000 0.6250000 10 2
-0.8750000 0.1250000 0.1250000 4 -8
0.1250000 0.1250000 -0.8750000 4 -2
0.6250000 -0.3750000 -0.3750000 10 8
0.1250000 0.1250000 0.3750000 2 1
-0.3750000 0.6250000 -0.1250000 6 11
-0.3750000 -0.3750000 -0.1250000 5 -9
0.1250000 -0.8750000 0.3750000 7 -23
0.6250000 0.6250000 -0.1250000 8 -10
-0.8750000 0.1250000 0.3750000 7 -8
0.1250000 0.1250000 -0.6250000 3 -2
0.6250000 -0.3750000 -0.1250000 6 19
0.1250000 0.1250000 0.6250000 3 1
-0.3750000 0.6250000 0.1250000 6 -12
-0.3750000 -0.3750000 0.1250000 5 10
-0.8750000 0.1250000 -0.3750000 7 7
0.6250000 0.6250000 0.1250000 8 9
0.1250000 -0.8750000 -0.3750000 7 21
0.1250000 0.1250000 -0.3750000 2 -2
0.6250000 -0.3750000 0.1250000 6 -17
0.1250000 0.1250000 0.8750000 4 1
-0.3750000 0.6250000 0.3750000 10 -12
-0.3750000 -0.3750000 0.3750000 9 2
-0.8750000 0.1250000 -0.1250000 4 7
-0.3750000 -0.3750000 -0.6250000 10 -1
0.1250000 -0.8750000 -0.1250000 4 12
0.1250000 0.1250000 -0.1250000 1 -2
0.6250000 -0.3750000 0.3750000 10 -7
0.1250000 0.3750000 0.3750000 5 1
-0.3750000 0.8750000 -0.1250000 7 11
-0.3750000 -0.1250000 -0.1250000 2 -5
0.1250000 -0.6250000 0.3750000 6 -23
-0.3750000 -0.1250000 0.8750000 7 13
0.1250000 -0.6250000 -0.6250000 8 4
0.1250000 0.3750000 -0.6250000 6 -2
0.6250000 -0.1250000 -0.1250000 3 8
0.1250000 0.3750000 0.6250000 6 1
-0.3750000 0.8750000 0.1250000 7 -12
-0.3750000 -0.1250000 0.1250000 2 6
0.1250000 -0.6250000 0.6250000 8 -3
-0.3750000 -0.1250000 -0.8750000 7 -14
0.1250000 -0.6250000 -0.3750000 6 21
0.1250000 0.3750000 -0.3750000 5 -2
0.6250000 -0.1250000 0.1250000 3 -7
0.1250000 0.3750000 0.8750000 7 1
0.6250000 -0.1250000 -0.6250000 8 8
-0.3750000 -0.1250000 0.3750000 5 6
-0.8750000 0.3750000 -0.1250000 7 17
-0.3750000 -0.1250000 -0.6250000 6 -14
0.1250000 -0.6250000 -0.1250000 3 12
0.1250000 0.3750000 -0.1250000 2 -10
0.6250000 -0.1250000 0.3750000 6 -7
0.1250000 0.6250000 0.6250000 8 1
-0.3750000 -0.8750000 0.1250000 7 10
-0.3750000 0.1250000 0.1250000 2 -8
0.1250000 -0.3750000 0.6250000 6 -3
-0.3750000 0.1250000 -0.8750000 7 16
0.1250000 -0.3750000 -0.3750000 5 4
0.1250000 0.6250000 -0.3750000 6 -24
0.6250000 0.1250000 0.1250000 3 5
0.3750000 0.3750000 0.3750000 9 1
-0.1250000 0.8750000 -0.1250000 4 11
-0.1250000 -0.1250000 -0.1250000 1 -1
0.3750000 -0.6250000 0.3750000 10 -11
-0.1250000 -0.1250000 0.8750000 4 2
-0.6250000 0.3750000 0.3750000 10 -8
0.3750000 0.3750000 -0.6250000 10 -2
0.8750000 -0.1250000 -0.1250000 4 8
0.3750000 0.3750000 0.6250000 10 1
-0.1250000 0.8750000 0.1250000 4 -12
-0.1250000 -0.1250000 0.1250000 1 2
-0.6250000 0.3750000 -0.3750000 10 7
-0.1250000 -0.1250000 -0.8750000 4 -1
0.3750000 -0.6250000 -0.3750000 10 12
0.3750000 0.3750000 -0.3750000 9 -2
0.8750000 -0.1250000 0.1250000 4 -7
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 81 81 30 728 728 153
Max 82 82 31 731 731 154
Min 40 40 15 362 362 76
Max 41 41 16 366 366 77
Sum 163 163 61 1459 1459 307
bravais-lattice index = 2
@ -52,10 +133,11 @@
number of Kohn-Sham states= 8
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
cutoff for Fock operator = 48.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = GAUPBE ( 1 420 4 0)
Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
EXX-fraction = 0.24
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
@ -73,7 +155,7 @@
PseudoPot. # 1 for Si read from file:
/home/sjoshua/espresso.20130425/pseudo/Si.pz-vbc.UPF
/home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
@ -110,17 +192,9 @@
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.01 Mb ( 99, 8)
NL pseudopotentials 0.01 Mb ( 99, 8)
Each V/rho on FFT grid 0.03 Mb ( 1800)
Each G-vector array 0.01 Mb ( 728)
G-vector shells 0.00 Mb ( 43)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.05 Mb ( 99, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 8)
Arrays for rho mixing 0.22 Mb ( 1800, 8)
Estimated max dynamical RAM per process > 58.53Mb
Estimated total allocated dynamical RAM > 234.13Mb
Initial potential from superposition of free atoms
@ -129,6 +203,8 @@
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 3.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
@ -139,13 +215,13 @@
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.07E-04, avg # of iterations = 1.0
ethr = 8.08E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -15.82340180 Ry
Harris-Foulkes estimate = -15.83974476 Ry
estimated scf accuracy < 0.06415505 Ry
total energy = -15.82340171 Ry
Harris-Foulkes estimate = -15.83974535 Ry
estimated scf accuracy < 0.06415815 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
@ -153,115 +229,109 @@
total cpu time spent up to now is 0.2 secs
total energy = -15.82634547 Ry
Harris-Foulkes estimate = -15.82635432 Ry
estimated scf accuracy < 0.00228159 Ry
total energy = -15.82634549 Ry
Harris-Foulkes estimate = -15.82635422 Ry
estimated scf accuracy < 0.00228095 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.85E-05, avg # of iterations = 1.9
ethr = 2.85E-05, avg # of iterations = 1.8
total cpu time spent up to now is 0.2 secs
total energy = -15.82644721 Ry
Harris-Foulkes estimate = -15.82643492 Ry
estimated scf accuracy < 0.00004971 Ry
total energy = -15.82644652 Ry
Harris-Foulkes estimate = -15.82643410 Ry
estimated scf accuracy < 0.00005000 Ry
iteration # 4 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.21E-07, avg # of iterations = 2.3
ethr = 6.25E-07, avg # of iterations = 2.4
total cpu time spent up to now is 0.3 secs
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.4476 4.7282 5.9961 5.9961 8.9449 9.3568 9.3569 11.1864
-5.4475 4.7283 5.9962 5.9962 8.9450 9.3570 9.3570 11.1866
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-4.9211 3.1160 4.9391 5.0502 8.5385 10.1246 10.8747 11.2285
-4.9209 3.1161 4.9392 5.0504 8.5386 10.1247 10.8748 11.2286
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-3.8637 1.4055 3.5835 4.0275 7.7542 9.3314 12.4143 12.7127
-3.8636 1.4057 3.5836 4.0276 7.7543 9.3315 12.4144 12.7129
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-2.3517 -0.4976 2.7928 3.5449 7.2968 8.3741 14.7162 14.7745
-2.3515 -0.4974 2.7930 3.5450 7.2969 8.3742 14.7163 14.7747
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-4.4109 1.6834 3.9583 5.4867 9.1322 10.0722 10.2721 12.7293
-4.4108 1.6836 3.9584 5.4869 9.1323 10.0724 10.2722 12.7294
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-3.4332 0.4714 2.9371 4.3206 9.2854 9.9751 11.4585 12.3758
-3.4330 0.4716 2.9372 4.3208 9.2855 9.9752 11.4586 12.3760
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-2.1680 -0.5990 2.1708 3.2760 8.7959 10.7115 11.7004 13.8811
-2.1678 -0.5988 2.1709 3.2761 8.7960 10.7116 11.7005 13.8813
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-2.6946 -0.3359 2.2539 4.3555 8.2625 11.9049 11.9153 13.4108
-2.6944 -0.3357 2.2540 4.3557 8.2626 11.9051 11.9154 13.4109
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-3.9476 0.3457 5.1681 5.1681 8.1196 9.8727 9.8727 14.3023
-3.9475 0.3458 5.1683 5.1683 8.1198 9.8728 9.8728 14.3024
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2022 -0.4691 3.9980 4.6816 8.6289 9.9414 10.5367 13.8202
-3.2020 -0.4690 3.9981 4.6817 8.6290 9.9415 10.5368 13.8203
highest occupied, lowest unoccupied level (ev): 5.9961 7.2968
highest occupied, lowest unoccupied level (ev): 5.9962 7.2969
! total energy = -15.82645315 Ry
Harris-Foulkes estimate = -15.82645294 Ry
estimated scf accuracy < 0.00000021 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.81288870 Ry
hartree contribution = 1.10052850 Ry
xc contribution = -4.84011177 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
! total energy = -15.82645316 Ry
Harris-Foulkes estimate = -15.82645297 Ry
estimated scf accuracy < 0.00000025 Ry
convergence has been achieved in 4 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.6 secs
total cpu time spent up to now is 0.4 secs
per-process dynamical memory: 8.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.21E-07, avg # of iterations = 3.7
ethr = 6.25E-07, avg # of iterations = 3.7
total cpu time spent up to now is 3.2 secs
total cpu time spent up to now is 2.0 secs
total energy = -15.85946369 Ry
Harris-Foulkes estimate = -15.85950096 Ry
estimated scf accuracy < 0.00013871 Ry
total energy = -15.85946350 Ry
Harris-Foulkes estimate = -15.85950079 Ry
estimated scf accuracy < 0.00013901 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.73E-06, avg # of iterations = 1.0
ethr = 1.74E-06, avg # of iterations = 1.0
total cpu time spent up to now is 4.6 secs
total cpu time spent up to now is 2.5 secs
total energy = -15.85944851 Ry
Harris-Foulkes estimate = -15.85947064 Ry
total energy = -15.85944836 Ry
Harris-Foulkes estimate = -15.85947048 Ry
estimated scf accuracy < 0.00000582 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.28E-08, avg # of iterations = 1.4
total cpu time spent up to now is 6.0 secs
total cpu time spent up to now is 3.0 secs
End of self-consistent calculation
@ -283,7 +353,7 @@
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.5923 0.7975 3.1710 4.7716 9.6070 10.4175 10.7155 13.3177
-6.5923 0.7976 3.1710 4.7716 9.6070 10.4175 10.7155 13.3177
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
@ -307,24 +377,23 @@
highest occupied, lowest unoccupied level (ev): 5.2661 7.5997
! total energy = -15.85943949 Ry
Harris-Foulkes estimate = -15.85944885 Ry
! total energy = -15.85943933 Ry
Harris-Foulkes estimate = -15.85944870 Ry
estimated scf accuracy < 0.00000011 Ry
The total energy is the sum of the following terms:
one-electron contribution = 3.03375722 Ry
hartree contribution = 1.11436710 Ry
xc contribution = -3.99187033 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 1.77265606 Ry
+ Fock energy = -0.88406510 Ry
convergence has been achieved in 3 iterations
est. exchange err (dexx) = 0.00016166 Ry
total energy = -15.85960112 Ry
Harris-Foulkes estimate = -15.85961049 Ry
est. exchange err (dexx) = 0.00016179 Ry
- averaged Fock potential = 1.77265286 Ry
+ Fock energy = -0.88875228 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 6.4 secs
total cpu time spent up to now is 3.2 secs
per-process dynamical memory: 8.9 Mb
Self-consistent Calculation
@ -332,17 +401,17 @@
Davidson diagonalization with overlap
ethr = 7.28E-08, avg # of iterations = 3.0
total cpu time spent up to now is 8.2 secs
total cpu time spent up to now is 3.9 secs
total energy = -15.85963460 Ry
Harris-Foulkes estimate = -15.85962352 Ry
estimated scf accuracy < 0.00000586 Ry
total energy = -15.85963459 Ry
Harris-Foulkes estimate = -15.85962350 Ry
estimated scf accuracy < 0.00000587 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.33E-08, avg # of iterations = 1.0
ethr = 7.34E-08, avg # of iterations = 1.0
total cpu time spent up to now is 9.6 secs
total cpu time spent up to now is 4.4 secs
End of self-consistent calculation
@ -384,34 +453,33 @@
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-5.1275 -1.7238 3.2097 3.8437 9.0370 10.4287 10.9773 14.3920
-5.1275 -1.7238 3.2098 3.8437 9.0370 10.4287 10.9773 14.3920
highest occupied, lowest unoccupied level (ev): 5.2381 7.6225
! total energy = -15.85963598 Ry
Harris-Foulkes estimate = -15.85963500 Ry
! total energy = -15.85963597 Ry
Harris-Foulkes estimate = -15.85963499 Ry
estimated scf accuracy < 0.00000013 Ry
The total energy is the sum of the following terms:
one-electron contribution = 3.02663174 Ry
hartree contribution = 1.11785185 Ry
xc contribution = -3.99311362 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 1.77815744 Ry
+ Fock energy = -0.88875263 Ry
convergence has been achieved in 2 iterations
est. exchange err (dexx) = 0.00000314 Ry
total energy = -15.85963912 Ry
Harris-Foulkes estimate = -15.85963814 Ry
est. exchange err (dexx) = 0.00000315 Ry
- averaged Fock potential = 1.77815705 Ry
+ Fock energy = -0.88940792 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 10.0 secs
total cpu time spent up to now is 4.6 secs
per-process dynamical memory: 8.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.33E-08, avg # of iterations = 1.8
ethr = 7.34E-08, avg # of iterations = 1.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
@ -419,7 +487,7 @@
Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 1.8
total cpu time spent up to now is 12.7 secs
total cpu time spent up to now is 5.6 secs
End of self-consistent calculation
@ -469,66 +537,69 @@
Harris-Foulkes estimate = -15.85963957 Ry
estimated scf accuracy < 0.00000013 Ry
The total energy is the sum of the following terms:
one-electron contribution = 3.02552604 Ry
hartree contribution = 1.11853507 Ry
xc contribution = -3.99335329 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 1.77891845 Ry
+ Fock energy = -0.88940795 Ry
convergence has been achieved in 1 iterations
est. exchange err (dexx) = 0.00000009 Ry
End of self-consistent calculation
!! total energy = -15.85964289 Ry
Harris-Foulkes estimate = -15.85963965 Ry
est. exchange err (dexx) = 0.00000009 Ry
- averaged Fock potential = 1.77891842 Ry
+ Fock energy = -0.88951059 Ry
EXX self-consistency reached
Writing output data file silicon.save
init_run : 0.05s CPU 0.06s WALL ( 1 calls)
electrons : 11.36s CPU 11.49s WALL ( 4 calls)
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 3.36s CPU 5.12s WALL ( 4 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 9.61s CPU 9.71s WALL ( 12 calls)
sum_band : 0.06s CPU 0.05s WALL ( 12 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls)
c_bands : 3.33s CPU 5.08s WALL ( 12 calls)
sum_band : 0.01s CPU 0.02s WALL ( 12 calls)
v_of_rho : 0.01s CPU 0.02s WALL ( 12 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 250 calls)
cegterg : 9.60s CPU 9.70s WALL ( 120 calls)
init_us_2 : 0.00s CPU 0.01s WALL ( 320 calls)
cegterg : 3.32s CPU 5.05s WALL ( 120 calls)
Called by sum_band:
Called by *egterg:
h_psi : 9.49s CPU 9.59s WALL ( 366 calls)
g_psi : 0.01s CPU 0.00s WALL ( 236 calls)
cdiaghg : 0.06s CPU 0.07s WALL ( 306 calls)
h_psi : 3.22s CPU 4.90s WALL ( 366 calls)
g_psi : 0.00s CPU 0.00s WALL ( 236 calls)
cdiaghg : 0.05s CPU 0.07s WALL ( 306 calls)
Called by h_psi:
add_vuspsi : 0.01s CPU 0.00s WALL ( 366 calls)
h_psi:pot : 0.13s CPU 0.20s WALL ( 366 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 366 calls)
vloc_psi : 0.11s CPU 0.18s WALL ( 366 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 366 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 366 calls)
fft : 0.01s CPU 0.01s WALL ( 129 calls)
ffts : 7.23s CPU 7.45s WALL ( 114432 calls)
fftw : 0.39s CPU 0.41s WALL ( 9722 calls)
calbec : 0.02s CPU 0.03s WALL ( 436 calls)
fft : 0.00s CPU 0.01s WALL ( 129 calls)
fftw : 0.11s CPU 0.18s WALL ( 5830 calls)
fftc : 2.25s CPU 3.78s WALL ( 97728 calls)
fftcw : 0.09s CPU 0.09s WALL ( 3214 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 2.85s CPU 3.26s WALL ( 124283 calls)
fft_scatter : 1.45s CPU 2.97s WALL ( 106901 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.29s CPU 0.30s WALL ( 4 calls)
vexx : 9.27s CPU 9.36s WALL ( 207 calls)
exxen2 : 2.78s CPU 2.81s WALL ( 10 calls)
PWSCF : 12.92s CPU 13.09s WALL
exxinit : 0.07s CPU 0.08s WALL ( 4 calls)
vexx : 3.09s CPU 4.69s WALL ( 207 calls)
exxenergy : 0.36s CPU 0.56s WALL ( 7 calls)
This run was terminated on: 18:24:56 26Apr2013
PWSCF : 3.92s CPU 5.92s WALL
This run was terminated on: 17:39:22 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

291
PW/examples/EXX_example/reference/si.gaupbe_nq=4.out
View File

@ -1,15 +1,15 @@
Program PWSCF v.5.0.2 starts on 26Apr2013 at 18:24:58
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:39:22
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -23,7 +23,7 @@
Max angular momentum in pseudopotentials (lmaxx) = 3
IMPORTANT: XC functional enforced from input :
Exchange-correlation = GAUPBE ( 1 420 4 0)
Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
EXX-fraction = 0.24
Any further DFT definition will be discarded
Please, verify this is what you really want
@ -32,15 +32,16 @@
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q point setup nkqs = 256
EXX: setup a grid of 256 q-points centered on each k-point
(set verbosity='high' to see the list)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 81 81 30 728 728 153
Max 82 82 31 731 731 154
Min 40 40 15 362 362 76
Max 41 41 16 366 366 77
Sum 163 163 61 1459 1459 307
bravais-lattice index = 2
@ -52,10 +53,11 @@
number of Kohn-Sham states= 8
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
cutoff for Fock operator = 48.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = GAUPBE ( 1 420 4 0)
Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
EXX-fraction = 0.24
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
@ -73,7 +75,7 @@
PseudoPot. # 1 for Si read from file:
/home/sjoshua/espresso.20130425/pseudo/Si.pz-vbc.UPF
/home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
@ -110,24 +112,18 @@
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.01 Mb ( 99, 8)
NL pseudopotentials 0.01 Mb ( 99, 8)
Each V/rho on FFT grid 0.03 Mb ( 1800)
Each G-vector array 0.01 Mb ( 728)
G-vector shells 0.00 Mb ( 43)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.05 Mb ( 99, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 8)
Arrays for rho mixing 0.22 Mb ( 1800, 8)
Estimated max dynamical RAM per process > 186.58Mb
Estimated total allocated dynamical RAM > 746.32Mb
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 3.8 Mb
Self-consistent Calculation
@ -139,135 +135,129 @@
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.07E-04, avg # of iterations = 1.0
ethr = 8.08E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.82340180 Ry
Harris-Foulkes estimate = -15.83974476 Ry
estimated scf accuracy < 0.06415505 Ry
total energy = -15.82340171 Ry
Harris-Foulkes estimate = -15.83974535 Ry
estimated scf accuracy < 0.06415815 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.02E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.82634547 Ry
Harris-Foulkes estimate = -15.82635432 Ry
estimated scf accuracy < 0.00228159 Ry
total energy = -15.82634549 Ry
Harris-Foulkes estimate = -15.82635422 Ry
estimated scf accuracy < 0.00228095 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.85E-05, avg # of iterations = 1.9
ethr = 2.85E-05, avg # of iterations = 1.8
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.82644721 Ry
Harris-Foulkes estimate = -15.82643492 Ry
estimated scf accuracy < 0.00004971 Ry
total energy = -15.82644652 Ry
Harris-Foulkes estimate = -15.82643410 Ry
estimated scf accuracy < 0.00005000 Ry
iteration # 4 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.21E-07, avg # of iterations = 2.3
ethr = 6.25E-07, avg # of iterations = 2.4
total cpu time spent up to now is 0.3 secs
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.4476 4.7282 5.9961 5.9961 8.9449 9.3568 9.3569 11.1864
-5.4475 4.7283 5.9962 5.9962 8.9450 9.3570 9.3570 11.1866
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-4.9211 3.1160 4.9391 5.0502 8.5385 10.1246 10.8747 11.2285
-4.9209 3.1161 4.9392 5.0504 8.5386 10.1247 10.8748 11.2286
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-3.8637 1.4055 3.5835 4.0275 7.7542 9.3314 12.4143 12.7127
-3.8636 1.4057 3.5836 4.0276 7.7543 9.3315 12.4144 12.7129
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-2.3517 -0.4976 2.7928 3.5449 7.2968 8.3741 14.7162 14.7745
-2.3515 -0.4974 2.7930 3.5450 7.2969 8.3742 14.7163 14.7747
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-4.4109 1.6834 3.9583 5.4867 9.1322 10.0722 10.2721 12.7293
-4.4108 1.6836 3.9584 5.4869 9.1323 10.0724 10.2722 12.7294
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-3.4332 0.4714 2.9371 4.3206 9.2854 9.9751 11.4585 12.3758
-3.4330 0.4716 2.9372 4.3208 9.2855 9.9752 11.4586 12.3760
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-2.1680 -0.5990 2.1708 3.2760 8.7959 10.7115 11.7004 13.8811
-2.1678 -0.5988 2.1709 3.2761 8.7960 10.7116 11.7005 13.8813
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-2.6946 -0.3359 2.2539 4.3555 8.2625 11.9049 11.9153 13.4108
-2.6944 -0.3357 2.2540 4.3557 8.2626 11.9051 11.9154 13.4109
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-3.9476 0.3457 5.1681 5.1681 8.1196 9.8727 9.8727 14.3023
-3.9475 0.3458 5.1683 5.1683 8.1198 9.8728 9.8728 14.3024
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2022 -0.4691 3.9980 4.6816 8.6289 9.9414 10.5367 13.8202
-3.2020 -0.4690 3.9981 4.6817 8.6290 9.9415 10.5368 13.8203
highest occupied, lowest unoccupied level (ev): 5.9961 7.2968
highest occupied, lowest unoccupied level (ev): 5.9962 7.2969
! total energy = -15.82645315 Ry
Harris-Foulkes estimate = -15.82645294 Ry
estimated scf accuracy < 0.00000021 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.81288870 Ry
hartree contribution = 1.10052850 Ry
xc contribution = -4.84011177 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
! total energy = -15.82645316 Ry
Harris-Foulkes estimate = -15.82645297 Ry
estimated scf accuracy < 0.00000025 Ry
convergence has been achieved in 4 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 2.8 secs
total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 18.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.21E-07, avg # of iterations = 3.5
ethr = 6.25E-07, avg # of iterations = 3.5
total cpu time spent up to now is 21.9 secs
total cpu time spent up to now is 10.0 secs
total energy = -15.85191318 Ry
Harris-Foulkes estimate = -15.85196830 Ry
estimated scf accuracy < 0.00024389 Ry
total energy = -15.85191301 Ry
Harris-Foulkes estimate = -15.85196822 Ry
estimated scf accuracy < 0.00024429 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.05E-06, avg # of iterations = 1.0
total cpu time spent up to now is 32.7 secs
total cpu time spent up to now is 14.9 secs
total energy = -15.85190408 Ry
Harris-Foulkes estimate = -15.85192668 Ry
total energy = -15.85190396 Ry
Harris-Foulkes estimate = -15.85192654 Ry
estimated scf accuracy < 0.00000883 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.10E-07, avg # of iterations = 1.5
total cpu time spent up to now is 43.9 secs
total cpu time spent up to now is 19.1 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.8241 4.1752 5.4873 5.4873 9.2769 9.6494 9.6495 11.7540
-7.8241 4.1752 5.4873 5.4873 9.2769 9.6494 9.6494 11.7540
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
@ -279,19 +269,19 @@
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-4.1037 -1.8995 1.9922 2.7464 7.4530 8.5725 15.5000 15.5895
-4.1037 -1.8995 1.9922 2.7464 7.4530 8.5724 15.5000 15.5895
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.5669 0.6799 3.3197 4.9185 9.4725 10.4376 10.6263 13.3453
-6.5670 0.6799 3.3197 4.9185 9.4724 10.4375 10.6263 13.3453
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-5.4011 -0.7385 2.1595 3.6889 9.5662 10.3144 11.9570 12.9466
-5.4010 -0.7385 2.1595 3.6889 9.5662 10.3144 11.9570 12.9466
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.8954 -2.0231 1.3038 2.5282 9.0262 11.0920 12.2464 14.5961
-3.8954 -2.0231 1.3038 2.5282 9.0262 11.0919 12.2464 14.5960
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
@ -299,7 +289,7 @@
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-6.0093 -0.8418 4.5503 4.5503 8.4154 10.2214 10.2214 14.9660
-6.0093 -0.8418 4.5503 4.5503 8.4154 10.2213 10.2213 14.9660
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
@ -307,24 +297,23 @@
highest occupied, lowest unoccupied level (ev): 5.4873 7.4530
! total energy = -15.85189346 Ry
Harris-Foulkes estimate = -15.85190469 Ry
! total energy = -15.85189333 Ry
Harris-Foulkes estimate = -15.85190457 Ry
estimated scf accuracy < 0.00000017 Ry
The total energy is the sum of the following terms:
one-electron contribution = 3.04544031 Ry
hartree contribution = 1.12050813 Ry
xc contribution = -3.99417247 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 1.75807022 Ry
+ Fock energy = -0.87608915 Ry
convergence has been achieved in 3 iterations
est. exchange err (dexx) = 0.00024491 Ry
total energy = -15.85213833 Ry
Harris-Foulkes estimate = -15.85214957 Ry
est. exchange err (dexx) = 0.00024500 Ry
- averaged Fock potential = 1.75806716 Ry
+ Fock energy = -0.88222558 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 46.4 secs
total cpu time spent up to now is 20.3 secs
per-process dynamical memory: 18.8 Mb
Self-consistent Calculation
@ -332,17 +321,17 @@
Davidson diagonalization with overlap
ethr = 1.10E-07, avg # of iterations = 3.0
total cpu time spent up to now is 61.0 secs
total cpu time spent up to now is 25.7 secs
total energy = -15.85219020 Ry
Harris-Foulkes estimate = -15.85217603 Ry
estimated scf accuracy < 0.00001072 Ry
total energy = -15.85219019 Ry
Harris-Foulkes estimate = -15.85217601 Ry
estimated scf accuracy < 0.00001073 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.34E-07, avg # of iterations = 1.0
total cpu time spent up to now is 72.0 secs
total cpu time spent up to now is 29.4 secs
End of self-consistent calculation
@ -368,7 +357,7 @@
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-5.3964 -0.7409 2.1560 3.6740 9.5814 10.3282 11.9708 12.9522
-5.3964 -0.7409 2.1560 3.6740 9.5814 10.3281 11.9708 12.9522
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
@ -392,20 +381,19 @@
Harris-Foulkes estimate = -15.85219094 Ry
estimated scf accuracy < 0.00000023 Ry
The total energy is the sum of the following terms:
one-electron contribution = 3.03592731 Ry
hartree contribution = 1.12532492 Ry
xc contribution = -3.99591182 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 1.76540575 Ry
+ Fock energy = -0.88222598 Ry
convergence has been achieved in 2 iterations
total energy = -15.85219752 Ry
Harris-Foulkes estimate = -15.85219626 Ry
est. exchange err (dexx) = 0.00000533 Ry
- averaged Fock potential = 1.76540529 Ry
+ Fock energy = -0.88318504 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 74.5 secs
total cpu time spent up to now is 30.6 secs
per-process dynamical memory: 18.8 Mb
Self-consistent Calculation
@ -419,7 +407,7 @@
Davidson diagonalization with overlap
ethr = 2.81E-09, avg # of iterations = 2.0
total cpu time spent up to now is 96.1 secs
total cpu time spent up to now is 38.7 secs
End of self-consistent calculation
@ -445,7 +433,7 @@
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-5.3959 -0.7415 2.1555 3.6714 9.5838 10.3304 11.9728 12.9527
-5.3959 -0.7415 2.1555 3.6714 9.5838 10.3304 11.9727 12.9527
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
@ -469,66 +457,69 @@
Harris-Foulkes estimate = -15.85219824 Ry
estimated scf accuracy < 0.00000023 Ry
The total energy is the sum of the following terms:
one-electron contribution = 3.03437242 Ry
hartree contribution = 1.12623019 Ry
xc contribution = -3.99623160 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 1.76652218 Ry
+ Fock energy = -0.88318510 Ry
convergence has been achieved in 1 iterations
est. exchange err (dexx) = 0.00000013 Ry
End of self-consistent calculation
!! total energy = -15.85220259 Ry
Harris-Foulkes estimate = -15.85219837 Ry
est. exchange err (dexx) = 0.00000013 Ry
- averaged Fock potential = 1.76652213 Ry
+ Fock energy = -0.88333721 Ry
EXX self-consistency reached
Writing output data file silicon.save
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 87.44s CPU 88.45s WALL ( 4 calls)
init_run : 0.01s CPU 0.02s WALL ( 1 calls)
electrons : 24.14s CPU 35.68s WALL ( 4 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 73.86s CPU 74.70s WALL ( 12 calls)
sum_band : 0.05s CPU 0.05s WALL ( 12 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls)
c_bands : 24.10s CPU 35.62s WALL ( 12 calls)
sum_band : 0.02s CPU 0.03s WALL ( 12 calls)
v_of_rho : 0.01s CPU 0.02s WALL ( 12 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 250 calls)
cegterg : 73.85s CPU 74.68s WALL ( 120 calls)
init_us_2 : 0.01s CPU 0.01s WALL ( 320 calls)
cegterg : 24.09s CPU 35.61s WALL ( 120 calls)
Called by sum_band:
Called by *egterg:
h_psi : 73.70s CPU 74.55s WALL ( 366 calls)
g_psi : 0.01s CPU 0.00s WALL ( 236 calls)
cdiaghg : 0.10s CPU 0.08s WALL ( 306 calls)
h_psi : 24.01s CPU 35.49s WALL ( 366 calls)
g_psi : 0.00s CPU 0.00s WALL ( 236 calls)
cdiaghg : 0.05s CPU 0.08s WALL ( 306 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 366 calls)
h_psi:pot : 0.10s CPU 0.12s WALL ( 366 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 366 calls)
vloc_psi : 0.08s CPU 0.10s WALL ( 366 calls)
add_vuspsi : 0.01s CPU 0.00s WALL ( 366 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 366 calls)
fft : 0.01s CPU 0.01s WALL ( 129 calls)
ffts : 60.58s CPU 60.28s WALL ( 909824 calls)
fftw : 0.37s CPU 0.43s WALL ( 9678 calls)
calbec : 0.01s CPU 0.01s WALL ( 436 calls)
fft : 0.00s CPU 0.01s WALL ( 129 calls)
fftw : 0.09s CPU 0.11s WALL ( 5816 calls)
fftc : 17.30s CPU 27.42s WALL ( 778240 calls)
fftcw : 0.05s CPU 0.11s WALL ( 3200 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 25.01s CPU 26.21s WALL ( 919631 calls)
EXX routines
exx_grid : 0.02s CPU 0.02s WALL ( 1 calls)
exxinit : 0.92s CPU 0.97s WALL ( 4 calls)
vexx : 73.48s CPU 74.31s WALL ( 207 calls)
exxen2 : 22.53s CPU 22.80s WALL ( 10 calls)
PWSCF : 1m37.56s CPU 1m38.75s WALL
This run was terminated on: 18:26:36 26Apr2013
Parallel routines
fft_scatter : 10.62s CPU 19.05s WALL ( 787385 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.16s CPU 0.24s WALL ( 4 calls)
vexx : 23.91s CPU 35.37s WALL ( 207 calls)
exxenergy : 2.96s CPU 3.96s WALL ( 7 calls)
PWSCF : 27.38s CPU 40.05s WALL
This run was terminated on: 17:40: 2 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

432
PW/examples/EXX_example/reference/si.hse_nq=1.out
View File

@ -1,37 +1,61 @@
Program PWSCF v.4.2CVS starts on 2Feb2010 at 15: 0:46
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:38:29
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please acknowledge
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
http://www.quantum-espresso.org/quote
!!! EXPERIMENTAL VERSION WITH EXACT EXCHANGE !!!
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
!!! XC functional enforced from input :
Exchange-correlation = HSE (14*4)
EXX-fraction = 0.2500000000000000
!!! Any further DFT definition will be discarded
!!! Please, verify this is what you really want !
tcpu = 0.0 self-consistency for image 0
IMPORTANT: XC functional enforced from input :
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: setup a grid of 10 q-points centered on each k-point
(k+q)-points:
0.1250000 0.1250000 0.1250000 1 1
0.1250000 0.1250000 0.3750000 2 1
0.1250000 0.1250000 0.6250000 3 1
0.1250000 0.1250000 0.8750000 4 1
0.1250000 0.3750000 0.3750000 5 1
0.1250000 0.3750000 0.6250000 6 1
0.1250000 0.3750000 0.8750000 7 1
0.1250000 0.6250000 0.6250000 8 1
0.3750000 0.3750000 0.3750000 9 1
0.3750000 0.3750000 0.6250000 10 1
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 40 40 15 362 362 76
Max 41 41 16 366 366 77
Sum 163 163 61 1459 1459 307
EXX : q-grid dimensions are 1 1 1
EXX : q->0 dealt with 8/7 -1/7 trick
EXX : grid check successful
EXX : q->0 dealt with gygi-baldereschi trick
EXX : exx div treatment check successful
bravais-lattice index = 2
lattice parameter (a_0) = 10.2000 a.u.
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
@ -39,27 +63,30 @@
number of Kohn-Sham states= 8
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
cutoff for Fock operator = 48.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = HSE (14*4)
EXX-fraction = 0.2500000000000000
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
PseudoPot. # 1 for Si read from file:
/home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
@ -69,17 +96,19 @@
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
48 Sym.Ops. (with inversion)
24 Sym. Ops. (no inversion) found
(note: 24 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
site n. atom positions (a_0 units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 10
cart. coord. in units 2pi/a_0
number of k points= 10
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
@ -91,28 +120,20 @@
k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
G cutoff = 126.4975 ( 1459 G-vectors) FFT grid: ( 16, 16, 16)
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 192, 8)
NL pseudopotentials 0.02 Mb ( 192, 8)
Each V/rho on FFT grid 0.06 Mb ( 4096)
Each G-vector array 0.01 Mb ( 1459)
G-vector shells 0.00 Mb ( 43)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.09 Mb ( 192, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 8)
Arrays for rho mixing 0.50 Mb ( 4096, 8)
Estimated max dynamical RAM per process > 7.61Mb
Estimated total allocated dynamical RAM > 30.42Mb
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 atomic wfcs
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.17 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.2 Mb
per-process dynamical memory: 3.8 Mb
Self-consistent Calculation
@ -124,366 +145,381 @@
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.07E-04, avg # of iterations = 1.0
ethr = 8.08E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.36 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.82338789 Ry
Harris-Foulkes estimate = -15.83973300 Ry
estimated scf accuracy < 0.06416663 Ry
total energy = -15.82340171 Ry
Harris-Foulkes estimate = -15.83974535 Ry
estimated scf accuracy < 0.06415815 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.02E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.43 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.82633125 Ry
Harris-Foulkes estimate = -15.82633974 Ry
estimated scf accuracy < 0.00228008 Ry
total energy = -15.82634549 Ry
Harris-Foulkes estimate = -15.82635422 Ry
estimated scf accuracy < 0.00228095 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.85E-05, avg # of iterations = 1.9
ethr = 2.85E-05, avg # of iterations = 1.8
total cpu time spent up to now is 0.51 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.82643362 Ry
Harris-Foulkes estimate = -15.82642126 Ry
estimated scf accuracy < 0.00004960 Ry
total energy = -15.82644652 Ry
Harris-Foulkes estimate = -15.82643410 Ry
estimated scf accuracy < 0.00005000 Ry
iteration # 4 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.20E-07, avg # of iterations = 2.3
ethr = 6.25E-07, avg # of iterations = 2.4
total cpu time spent up to now is 0.60 secs
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.4477 4.7282 5.9961 5.9961 8.9448 9.3569 9.3569 11.1861
-5.4475 4.7283 5.9962 5.9962 8.9450 9.3570 9.3570 11.1866
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-4.9211 3.1159 4.9391 5.0502 8.5385 10.1245 10.8747 11.2285
-4.9209 3.1161 4.9392 5.0504 8.5386 10.1247 10.8748 11.2286
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-3.8638 1.4055 3.5835 4.0275 7.7542 9.3314 12.4143 12.7128
-3.8636 1.4057 3.5836 4.0276 7.7543 9.3315 12.4144 12.7129
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-2.3517 -0.4976 2.7929 3.5449 7.2967 8.3740 14.7162 14.7746
-2.3515 -0.4974 2.7930 3.5450 7.2969 8.3742 14.7163 14.7747
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-4.4110 1.6834 3.9583 5.4868 9.1321 10.0723 10.2721 12.7292
-4.4108 1.6836 3.9584 5.4869 9.1323 10.0724 10.2722 12.7294
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-3.4332 0.4714 2.9371 4.3207 9.2854 9.9750 11.4584 12.3759
-3.4330 0.4716 2.9372 4.3208 9.2855 9.9752 11.4586 12.3760
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-2.1680 -0.5990 2.1708 3.2760 8.7959 10.7115 11.7004 13.8811
-2.1678 -0.5988 2.1709 3.2761 8.7960 10.7116 11.7005 13.8813
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-2.6947 -0.3359 2.2539 4.3556 8.2625 11.9049 11.9153 13.4108
-2.6944 -0.3357 2.2540 4.3557 8.2626 11.9051 11.9154 13.4109
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-3.9477 0.3457 5.1682 5.1682 8.1195 9.8727 9.8727 14.3023
-3.9475 0.3458 5.1683 5.1683 8.1198 9.8728 9.8728 14.3024
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2022 -0.4691 3.9980 4.6816 8.6288 9.9414 10.5367 13.8202
-3.2020 -0.4690 3.9981 4.6817 8.6290 9.9415 10.5368 13.8203
highest occupied, lowest unoccupied level (ev): 5.9961 7.2967
0.500609377992713 0.618038723237103
EXX divergence ( 1)= -140.8010 0.8333
exx_div : 0.01s CPU
! EXXALFA SET TO 0.250000000000000
NOW GO BACK TO REFINE HYBRID CALCULATION
-1.80209891650385
highest occupied, lowest unoccupied level (ev): 5.9962 7.2969
! total energy = -15.82645316 Ry
Harris-Foulkes estimate = -15.82645297 Ry
estimated scf accuracy < 0.00000025 Ry
convergence has been achieved in 4 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.2 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.20E-07, avg # of iterations = 3.9
ethr = 6.25E-07, avg # of iterations = 3.8
total cpu time spent up to now is 2.13 secs
total cpu time spent up to now is 0.3 secs
total energy = -15.89907915 Ry
Harris-Foulkes estimate = -15.89909173 Ry
estimated scf accuracy < 0.00006898 Ry
total energy = -15.89584879 Ry
Harris-Foulkes estimate = -15.89586946 Ry
estimated scf accuracy < 0.00008091 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.62E-07, avg # of iterations = 1.0
ethr = 1.01E-06, avg # of iterations = 1.0
total cpu time spent up to now is 2.88 secs
total cpu time spent up to now is 0.4 secs
total energy = -15.89908465 Ry
Harris-Foulkes estimate = -15.89908361 Ry
estimated scf accuracy < 0.00000256 Ry
total energy = -15.89585574 Ry
Harris-Foulkes estimate = -15.89585476 Ry
estimated scf accuracy < 0.00000229 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.20E-08, avg # of iterations = 1.2
ethr = 2.86E-08, avg # of iterations = 1.5
total cpu time spent up to now is 3.63 secs
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-6.7363 3.6169 4.8526 4.8526 9.8240 10.1951 10.1951 12.1840
-6.7312 3.6236 4.8616 4.8616 9.8243 10.1947 10.1947 12.1850
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.1638 2.0021 3.8571 3.9095 9.3044 10.9827 11.7255 11.9681
-6.1589 2.0079 3.8638 3.9164 9.3060 10.9826 11.7272 11.9702
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.0722 0.2657 2.4787 2.9371 8.4764 9.9978 13.2835 13.5255
-5.0673 0.2713 2.4838 2.9428 8.4780 9.9993 13.2864 13.5277
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.5341 -1.6610 1.7126 2.4459 7.9942 9.0239 15.5037 15.6627
-3.5291 -1.6557 1.7172 2.4513 7.9959 9.0262 15.5047 15.6654
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-5.6368 0.5670 2.8867 4.3174 9.9975 10.8451 11.0751 13.5407
-5.6319 0.5720 2.8922 4.3255 9.9983 10.8440 11.0788 13.5425
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-4.6159 -0.6445 1.8636 3.2248 10.0182 10.7318 12.1614 13.2105
-4.6111 -0.6396 1.8684 3.2308 10.0202 10.7339 12.1626 13.2138
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.3167 -1.7237 1.1050 2.2101 9.4812 11.3693 12.4550 14.6312
-3.3116 -1.7186 1.1091 2.2149 9.4835 11.3733 12.4556 14.6322
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-3.8731 -1.4686 1.1773 3.2508 9.0106 12.6460 12.7211 14.1269
-3.8680 -1.4638 1.1817 3.2569 9.0118 12.6457 12.7274 14.1281
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.1857 -0.8091 4.0439 4.0439 8.9846 10.6570 10.6570 15.0673
-5.1806 -0.8045 4.0514 4.0514 8.9862 10.6566 10.6566 15.0711
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.4070 -1.6090 2.9091 3.5747 9.4317 10.7385 11.2918 14.5384
-4.4019 -1.6046 2.9149 3.5813 9.4332 10.7406 11.2920 14.5404
highest occupied, lowest unoccupied level (ev): 4.8526 7.9942
-1.80209891650385 -1.80194113286449 -1.80195279231423
dexx = 0.00008472 Ry
highest occupied, lowest unoccupied level (ev): 4.8616 7.9959
! total energy = -15.89916955 Ry
Harris-Foulkes estimate = -15.89916950 Ry
estimated scf accuracy < 0.00000011 Ry
! total energy = -15.89585595 Ry
Harris-Foulkes estimate = -15.89585589 Ry
estimated scf accuracy < 0.00000012 Ry
The total energy is the sum of the following terms:
convergence has been achieved in 3 iterations
one-electron contribution = 3.01798631 Ry
hartree contribution = 1.08772172 Ry
xc contribution = -4.00608375 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 1.80194113 Ry
+ Fock energy = -0.90097640 Ry
NOW GO BACK TO REFINE HYBRID CALCULATION
total energy = -15.89594037 Ry
Harris-Foulkes estimate = -15.89594031 Ry
est. exchange err (dexx) = 0.00008441 Ry
- averaged Fock potential = 1.80173637 Ry
+ Fock energy = -0.90077349 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.5 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.20E-08, avg # of iterations = 3.0
ethr = 2.86E-08, avg # of iterations = 3.0
total cpu time spent up to now is 4.76 secs
total cpu time spent up to now is 0.6 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-6.7403 3.6138 4.8341 4.8341 9.8345 10.1998 10.1998 12.1875
-6.7349 3.6209 4.8441 4.8441 9.8348 10.1990 10.1990 12.1884
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.1646 2.0032 3.8484 3.9027 9.3102 10.9859 11.7256 11.9715
-6.1594 2.0093 3.8557 3.9102 9.3115 10.9855 11.7273 11.9734
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.0709 0.2689 2.4767 2.9324 8.4814 9.9993 13.2849 13.5247
-5.0658 0.2749 2.4822 2.9384 8.4829 10.0005 13.2878 13.5268
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.5316 -1.6576 1.7125 2.4425 7.9983 9.0247 15.5023 15.6652
-3.5263 -1.6520 1.7172 2.4481 7.9998 9.0268 15.5030 15.6679
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-5.6367 0.5705 2.8849 4.3066 10.0047 10.8473 11.0789 13.5426
-5.6315 0.5756 2.8908 4.3153 10.0055 10.8457 11.0827 13.5442
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-4.6136 -0.6394 1.8638 3.2221 10.0209 10.7337 12.1614 13.2118
-4.6084 -0.6343 1.8688 3.2284 10.0227 10.7356 12.1624 13.2152
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.3118 -1.7175 1.1060 2.2102 9.4821 11.3688 12.4557 14.6316
-3.3065 -1.7121 1.1102 2.2152 9.4843 11.3728 12.4562 14.6324
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-3.8706 -1.4633 1.1785 3.2461 9.0157 12.6447 12.7244 14.1275
-3.8651 -1.4585 1.1830 3.2526 9.0166 12.6441 12.7309 14.1285
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.1868 -0.8090 4.0335 4.0335 8.9949 10.6624 10.6624 15.0713
-5.1813 -0.8044 4.0417 4.0417 8.9964 10.6617 10.6617 15.0750
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.4060 -1.6061 2.9083 3.5682 9.4384 10.7411 11.2927 14.5386
-4.4005 -1.6017 2.9145 3.5753 9.4398 10.7431 11.2927 14.5404
highest occupied, lowest unoccupied level (ev): 4.8341 7.9983
-1.80195279231423 -1.80191835602807 -1.80188733108243
dexx = 0.00000171 Ry
highest occupied, lowest unoccupied level (ev): 4.8441 7.9998
! total energy = -15.89918166 Ry
Harris-Foulkes estimate = -15.89918179 Ry
estimated scf accuracy < 0.00000059 Ry
! total energy = -15.89595070 Ry
Harris-Foulkes estimate = -15.89595097 Ry
estimated scf accuracy < 0.00000081 Ry
The total energy is the sum of the following terms:
convergence has been achieved in 1 iterations
one-electron contribution = 3.01898610 Ry
hartree contribution = 1.08619083 Ry
xc contribution = -4.00557470 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 1.80191836 Ry
+ Fock energy = -0.90094367 Ry
NOW GO BACK TO REFINE HYBRID CALCULATION
total energy = -15.89595241 Ry
Harris-Foulkes estimate = -15.89595268 Ry
est. exchange err (dexx) = 0.00000172 Ry
- averaged Fock potential = 1.80147379 Ry
+ Fock energy = -0.90070202 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.20E-08, avg # of iterations = 1.7
ethr = 2.86E-08, avg # of iterations = 1.6
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.30E-10, avg # of iterations = 1.9
ethr = 2.97E-10, avg # of iterations = 1.8
total cpu time spent up to now is 6.41 secs
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-6.7435 3.6113 4.8280 4.8280 9.8337 10.1986 10.1986 12.1844
-6.7384 3.6180 4.8374 4.8374 9.8337 10.1974 10.1974 12.1849
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.1672 2.0010 3.8444 3.8990 9.3090 10.9841 11.7233 11.9706
-6.1623 2.0066 3.8512 3.9060 9.3101 10.9833 11.7245 11.9723
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.0731 0.2667 2.4744 2.9294 8.4802 9.9980 13.2827 13.5225
-5.0684 0.2722 2.4794 2.9350 8.4815 9.9990 13.2852 13.5241
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.5337 -1.6597 1.7107 2.4400 7.9972 9.0231 15.5000 15.6631
-3.5288 -1.6547 1.7150 2.4451 7.9985 9.0250 15.5004 15.6653
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-5.6391 0.5688 2.8824 4.3025 10.0032 10.8459 11.0774 13.5407
-5.6343 0.5735 2.8879 4.3107 10.0036 10.8440 11.0809 13.5420
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-4.6157 -0.6410 1.8618 3.2194 10.0194 10.7320 12.1596 13.2099
-4.6110 -0.6363 1.8665 3.2254 10.0209 10.7336 12.1602 13.2128
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.3136 -1.7190 1.1044 2.2083 9.4805 11.3669 12.4537 14.6295
-3.3087 -1.7142 1.1083 2.2129 9.4824 11.3707 12.4538 14.6300
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-3.8729 -1.4647 1.1768 3.2432 9.0145 12.6428 12.7225 14.1256
-3.8678 -1.4604 1.1810 3.2493 9.0152 12.6419 12.7286 14.1262
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.1896 -0.8110 4.0295 4.0295 8.9935 10.6615 10.6615 15.0705
-5.1845 -0.8069 4.0372 4.0372 8.9947 10.6605 10.6605 15.0742
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.4085 -1.6076 2.9059 3.5648 9.4371 10.7394 11.2912 14.5369
-4.4035 -1.6036 2.9117 3.5715 9.4382 10.7411 11.2908 14.5383
highest occupied, lowest unoccupied level (ev): 4.8280 7.9972
-1.80188733108243 -1.80191817524663 -1.80194919695405
dexx = 0.00000009 Ry
highest occupied, lowest unoccupied level (ev): 4.8374 7.9985
! total energy = -15.89918213 Ry
Harris-Foulkes estimate = -15.89918214 Ry
! total energy = -15.89595279 Ry
Harris-Foulkes estimate = -15.89595280 Ry
estimated scf accuracy < 0.00000002 Ry
The total energy is the sum of the following terms:
one-electron contribution = 3.01887901 Ry
hartree contribution = 1.08636650 Ry
xc contribution = -4.00561264 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 1.80191818 Ry
+ Fock energy = -0.90097460 Ry
convergence has been achieved in 1 iterations
Writing output data file silicon.save
!! total energy = -15.89595287 Ry
Harris-Foulkes estimate = -15.89595288 Ry
est. exchange err (dexx) = 0.00000008 Ry
- averaged Fock potential = 1.80143798 Ry
+ Fock energy = -0.90073604 Ry
EXX self-consistency reached
Writing output data file silicon.save
init_run : 0.09s CPU
electrons : 6.40s CPU
init_run : 0.01s CPU 0.03s WALL ( 1 calls)
electrons : 0.50s CPU 0.68s WALL ( 4 calls)
Called by init_run:
wfcinit : 0.02s CPU
potinit : 0.01s CPU
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 4.70s CPU ( 11 calls, 0.427 s avg)
sum_band : 0.13s CPU ( 11 calls, 0.012 s avg)
v_of_rho : 0.13s CPU ( 11 calls, 0.012 s avg)
mix_rho : 0.00s CPU ( 11 calls, 0.000 s avg)
c_bands : 0.47s CPU 0.62s WALL ( 11 calls)
sum_band : 0.01s CPU 0.02s WALL ( 11 calls)
v_of_rho : 0.01s CPU 0.02s WALL ( 11 calls)
mix_rho : 0.01s CPU 0.00s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.03s CPU ( 230 calls, 0.000 s avg)
cegterg : 4.67s CPU ( 110 calls, 0.042 s avg)
init_us_2 : 0.01s CPU 0.01s WALL ( 300 calls)
cegterg : 0.45s CPU 0.61s WALL ( 110 calls)
Called by sum_band:
Called by *egterg:
h_psi : 4.44s CPU ( 346 calls, 0.013 s avg)
g_psi : 0.02s CPU ( 226 calls, 0.000 s avg)
cdiaghg : 0.12s CPU ( 286 calls, 0.000 s avg)
h_psi : 0.36s CPU 0.52s WALL ( 346 calls)
g_psi : 0.00s CPU 0.00s WALL ( 226 calls)
cdiaghg : 0.04s CPU 0.06s WALL ( 286 calls)
Called by h_psi:
add_vuspsi : 0.01s CPU ( 346 calls, 0.000 s avg)
h_psi:pot : 0.08s CPU 0.11s WALL ( 346 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 346 calls)
vloc_psi : 0.08s CPU 0.09s WALL ( 346 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 346 calls)
General routines
calbec : 0.01s CPU ( 346 calls, 0.000 s avg)
cft3 : 0.02s CPU ( 118 calls, 0.000 s avg)
cft3s : 2.70s CPU ( 21712 calls, 0.000 s avg)
davcio : 0.00s CPU ( 470 calls, 0.000 s avg)
EXX routines
exx_grid : 0.01s CPU
exxinit : 0.06s CPU ( 4 calls, 0.016 s avg)
vexx : 3.91s CPU ( 187 calls, 0.021 s avg)
exxen2 : 1.37s CPU ( 9 calls, 0.153 s avg)
PWSCF : 6.78s CPU time, 8.88s wall time
calbec : 0.01s CPU 0.01s WALL ( 416 calls)
fft : 0.02s CPU 0.01s WALL ( 118 calls)
fftw : 0.08s CPU 0.10s WALL ( 5442 calls)
fftc : 0.18s CPU 0.30s WALL ( 10984 calls)
fftcw : 0.04s CPU 0.04s WALL ( 2906 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
This run was terminated on: 15: 0:55 2Feb2010
Parallel routines
fft_scatter : 0.20s CPU 0.27s WALL ( 19450 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.02s CPU 0.02s WALL ( 4 calls)
vexx : 0.27s CPU 0.42s WALL ( 187 calls)
exxenergy : 0.04s CPU 0.05s WALL ( 7 calls)
PWSCF : 0.68s CPU 0.90s WALL
This run was terminated on: 17:38:29 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

532
PW/examples/EXX_example/reference/si.hse_nq=2.out
View File

@ -1,37 +1,131 @@
Program PWSCF v.4.2CVS starts on 2Feb2010 at 15: 0:55
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:38:29
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please acknowledge
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
http://www.quantum-espresso.org/quote
!!! EXPERIMENTAL VERSION WITH EXACT EXCHANGE !!!
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
!!! XC functional enforced from input :
Exchange-correlation = HSE (14*4)
EXX-fraction = 0.2500000000000000
!!! Any further DFT definition will be discarded
!!! Please, verify this is what you really want !
tcpu = 0.0 self-consistency for image 0
IMPORTANT: XC functional enforced from input :
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: setup a grid of 80 q-points centered on each k-point
(k+q)-points:
0.1250000 0.1250000 0.1250000 1 1
-0.3750000 0.6250000 -0.3750000 10 11
-0.3750000 -0.3750000 -0.3750000 9 -1
0.1250000 -0.8750000 0.1250000 4 -11
-0.3750000 -0.3750000 0.6250000 10 2
-0.8750000 0.1250000 0.1250000 4 -8
0.1250000 0.1250000 -0.8750000 4 -2
0.6250000 -0.3750000 -0.3750000 10 8
0.1250000 0.1250000 0.3750000 2 1
-0.3750000 0.6250000 -0.1250000 6 11
-0.3750000 -0.3750000 -0.1250000 5 -9
0.1250000 -0.8750000 0.3750000 7 -23
0.6250000 0.6250000 -0.1250000 8 -10
-0.8750000 0.1250000 0.3750000 7 -8
0.1250000 0.1250000 -0.6250000 3 -2
0.6250000 -0.3750000 -0.1250000 6 19
0.1250000 0.1250000 0.6250000 3 1
-0.3750000 0.6250000 0.1250000 6 -12
-0.3750000 -0.3750000 0.1250000 5 10
-0.8750000 0.1250000 -0.3750000 7 7
0.6250000 0.6250000 0.1250000 8 9
0.1250000 -0.8750000 -0.3750000 7 21
0.1250000 0.1250000 -0.3750000 2 -2
0.6250000 -0.3750000 0.1250000 6 -17
0.1250000 0.1250000 0.8750000 4 1
-0.3750000 0.6250000 0.3750000 10 -12
-0.3750000 -0.3750000 0.3750000 9 2
-0.8750000 0.1250000 -0.1250000 4 7
-0.3750000 -0.3750000 -0.6250000 10 -1
0.1250000 -0.8750000 -0.1250000 4 12
0.1250000 0.1250000 -0.1250000 1 -2
0.6250000 -0.3750000 0.3750000 10 -7
0.1250000 0.3750000 0.3750000 5 1
-0.3750000 0.8750000 -0.1250000 7 11
-0.3750000 -0.1250000 -0.1250000 2 -5
0.1250000 -0.6250000 0.3750000 6 -23
-0.3750000 -0.1250000 0.8750000 7 13
0.1250000 -0.6250000 -0.6250000 8 4
0.1250000 0.3750000 -0.6250000 6 -2
0.6250000 -0.1250000 -0.1250000 3 8
0.1250000 0.3750000 0.6250000 6 1
-0.3750000 0.8750000 0.1250000 7 -12
-0.3750000 -0.1250000 0.1250000 2 6
0.1250000 -0.6250000 0.6250000 8 -3
-0.3750000 -0.1250000 -0.8750000 7 -14
0.1250000 -0.6250000 -0.3750000 6 21
0.1250000 0.3750000 -0.3750000 5 -2
0.6250000 -0.1250000 0.1250000 3 -7
0.1250000 0.3750000 0.8750000 7 1
0.6250000 -0.1250000 -0.6250000 8 8
-0.3750000 -0.1250000 0.3750000 5 6
-0.8750000 0.3750000 -0.1250000 7 17
-0.3750000 -0.1250000 -0.6250000 6 -14
0.1250000 -0.6250000 -0.1250000 3 12
0.1250000 0.3750000 -0.1250000 2 -10
0.6250000 -0.1250000 0.3750000 6 -7
0.1250000 0.6250000 0.6250000 8 1
-0.3750000 -0.8750000 0.1250000 7 10
-0.3750000 0.1250000 0.1250000 2 -8
0.1250000 -0.3750000 0.6250000 6 -3
-0.3750000 0.1250000 -0.8750000 7 16
0.1250000 -0.3750000 -0.3750000 5 4
0.1250000 0.6250000 -0.3750000 6 -24
0.6250000 0.1250000 0.1250000 3 5
0.3750000 0.3750000 0.3750000 9 1
-0.1250000 0.8750000 -0.1250000 4 11
-0.1250000 -0.1250000 -0.1250000 1 -1
0.3750000 -0.6250000 0.3750000 10 -11
-0.1250000 -0.1250000 0.8750000 4 2
-0.6250000 0.3750000 0.3750000 10 -8
0.3750000 0.3750000 -0.6250000 10 -2
0.8750000 -0.1250000 -0.1250000 4 8
0.3750000 0.3750000 0.6250000 10 1
-0.1250000 0.8750000 0.1250000 4 -12
-0.1250000 -0.1250000 0.1250000 1 2
-0.6250000 0.3750000 -0.3750000 10 7
-0.1250000 -0.1250000 -0.8750000 4 -1
0.3750000 -0.6250000 -0.3750000 10 12
0.3750000 0.3750000 -0.3750000 9 -2
0.8750000 -0.1250000 0.1250000 4 -7
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 40 40 15 362 362 76
Max 41 41 16 366 366 77
Sum 163 163 61 1459 1459 307
EXX : q-grid dimensions are 2 2 2
EXX : q->0 dealt with 8/7 -1/7 trick
EXX : grid check successful
EXX : q->0 dealt with gygi-baldereschi trick
EXX : exx div treatment check successful
bravais-lattice index = 2
lattice parameter (a_0) = 10.2000 a.u.
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
@ -39,27 +133,30 @@
number of Kohn-Sham states= 8
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
cutoff for Fock operator = 48.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = HSE (14*4)
EXX-fraction = 0.2500000000000000
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
PseudoPot. # 1 for Si read from file:
/home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
@ -69,17 +166,19 @@
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
48 Sym.Ops. (with inversion)
24 Sym. Ops. (no inversion) found
(note: 24 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
site n. atom positions (a_0 units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 10
cart. coord. in units 2pi/a_0
number of k points= 10
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
@ -91,28 +190,20 @@
k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
G cutoff = 126.4975 ( 1459 G-vectors) FFT grid: ( 16, 16, 16)
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 192, 8)
NL pseudopotentials 0.02 Mb ( 192, 8)
Each V/rho on FFT grid 0.06 Mb ( 4096)
Each G-vector array 0.01 Mb ( 1459)
G-vector shells 0.00 Mb ( 43)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.09 Mb ( 192, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 8)
Arrays for rho mixing 0.50 Mb ( 4096, 8)
Estimated max dynamical RAM per process > 58.53Mb
Estimated total allocated dynamical RAM > 234.13Mb
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 atomic wfcs
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.18 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.2 Mb
per-process dynamical memory: 3.8 Mb
Self-consistent Calculation
@ -124,376 +215,305 @@
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.07E-04, avg # of iterations = 1.0
ethr = 8.08E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.37 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.82338789 Ry
Harris-Foulkes estimate = -15.83973300 Ry
estimated scf accuracy < 0.06416663 Ry
total energy = -15.82340171 Ry
Harris-Foulkes estimate = -15.83974535 Ry
estimated scf accuracy < 0.06415815 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.02E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.44 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.82633125 Ry
Harris-Foulkes estimate = -15.82633974 Ry
estimated scf accuracy < 0.00228008 Ry
total energy = -15.82634549 Ry
Harris-Foulkes estimate = -15.82635422 Ry
estimated scf accuracy < 0.00228095 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.85E-05, avg # of iterations = 1.9
ethr = 2.85E-05, avg # of iterations = 1.8
total cpu time spent up to now is 0.53 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.82643362 Ry
Harris-Foulkes estimate = -15.82642126 Ry
estimated scf accuracy < 0.00004960 Ry
total energy = -15.82644652 Ry
Harris-Foulkes estimate = -15.82643410 Ry
estimated scf accuracy < 0.00005000 Ry
iteration # 4 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.20E-07, avg # of iterations = 2.3
ethr = 6.25E-07, avg # of iterations = 2.4
total cpu time spent up to now is 0.62 secs
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.4477 4.7282 5.9961 5.9961 8.9448 9.3569 9.3569 11.1861
-5.4475 4.7283 5.9962 5.9962 8.9450 9.3570 9.3570 11.1866
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-4.9211 3.1159 4.9391 5.0502 8.5385 10.1245 10.8747 11.2285
-4.9209 3.1161 4.9392 5.0504 8.5386 10.1247 10.8748 11.2286
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-3.8638 1.4055 3.5835 4.0275 7.7542 9.3314 12.4143 12.7128
-3.8636 1.4057 3.5836 4.0276 7.7543 9.3315 12.4144 12.7129
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-2.3517 -0.4976 2.7929 3.5449 7.2967 8.3740 14.7162 14.7746
-2.3515 -0.4974 2.7930 3.5450 7.2969 8.3742 14.7163 14.7747
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-4.4110 1.6834 3.9583 5.4868 9.1321 10.0723 10.2721 12.7292
-4.4108 1.6836 3.9584 5.4869 9.1323 10.0724 10.2722 12.7294
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-3.4332 0.4714 2.9371 4.3207 9.2854 9.9750 11.4584 12.3759
-3.4330 0.4716 2.9372 4.3208 9.2855 9.9752 11.4586 12.3760
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-2.1680 -0.5990 2.1708 3.2760 8.7959 10.7115 11.7004 13.8811
-2.1678 -0.5988 2.1709 3.2761 8.7960 10.7116 11.7005 13.8813
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-2.6947 -0.3359 2.2539 4.3556 8.2625 11.9049 11.9153 13.4108
-2.6944 -0.3357 2.2540 4.3557 8.2626 11.9051 11.9154 13.4109
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-3.9477 0.3457 5.1682 5.1682 8.1195 9.8727 9.8727 14.3023
-3.9475 0.3458 5.1683 5.1683 8.1198 9.8728 9.8728 14.3024
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2022 -0.4691 3.9980 4.6816 8.6288 9.9414 10.5367 13.8202
-3.2020 -0.4690 3.9981 4.6817 8.6290 9.9415 10.5368 13.8203
highest occupied, lowest unoccupied level (ev): 5.9961 7.2967
0.500609377992713 0.618038723237103
EXX divergence ( 2)= -40.0582 0.8333
exx_div : 0.01s CPU
! EXXALFA SET TO 0.250000000000000
NOW GO BACK TO REFINE HYBRID CALCULATION
-1.69270076037686
highest occupied, lowest unoccupied level (ev): 5.9962 7.2969
! total energy = -15.82645316 Ry
Harris-Foulkes estimate = -15.82645297 Ry
estimated scf accuracy < 0.00000025 Ry
convergence has been achieved in 4 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.3 secs
per-process dynamical memory: 8.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.20E-07, avg # of iterations = 3.6
ethr = 6.25E-07, avg # of iterations = 3.6
total cpu time spent up to now is 10.75 secs
total cpu time spent up to now is 1.2 secs
total energy = -15.84455604 Ry
Harris-Foulkes estimate = -15.84455839 Ry
estimated scf accuracy < 0.00004804 Ry
total energy = -15.84129193 Ry
Harris-Foulkes estimate = -15.84129259 Ry
estimated scf accuracy < 0.00004036 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.00E-07, avg # of iterations = 1.0
ethr = 5.05E-07, avg # of iterations = 1.0
total cpu time spent up to now is 15.73 secs
total cpu time spent up to now is 1.7 secs
total energy = -15.84455677 Ry
Harris-Foulkes estimate = -15.84455658 Ry
estimated scf accuracy < 0.00000374 Ry
total energy = -15.84129287 Ry
Harris-Foulkes estimate = -15.84129252 Ry
estimated scf accuracy < 0.00000308 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.68E-08, avg # of iterations = 1.0
ethr = 3.85E-08, avg # of iterations = 1.0
total cpu time spent up to now is 20.70 secs
total cpu time spent up to now is 2.1 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1161 4.0843 5.3715 5.3715 9.4936 9.8356 9.8356 11.8912
-7.1114 4.0907 5.3801 5.3801 9.4938 9.8350 9.8350 11.8917
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5554 2.4505 4.2743 4.4607 8.9755 10.6993 11.4123 11.7544
-6.5507 2.4561 4.2808 4.4673 8.9768 10.6991 11.4138 11.7563
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.4455 0.6832 2.9381 3.3300 8.1494 9.7836 13.0173 13.2879
-5.4408 0.6887 2.9431 3.3355 8.1509 9.7850 13.0200 13.2900
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.7462 -1.4985 2.0921 2.8179 7.6803 8.7850 15.3807 15.4693
-3.7413 -1.4933 2.0966 2.8233 7.6818 8.7872 15.3817 15.4720
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.0197 0.9555 3.2938 4.8920 9.6809 10.5431 10.7803 13.3221
-6.0151 0.9605 3.2992 4.8996 9.6816 10.5418 10.7839 13.3236
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-4.9302 -0.4199 2.2615 3.6834 9.7349 10.4697 11.9671 12.9640
-4.9256 -0.4150 2.2662 3.6892 9.7367 10.4717 11.9682 12.9671
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.4833 -1.6958 1.5032 2.5819 9.2224 11.1636 12.2485 14.5080
-3.4784 -1.6908 1.5072 2.5867 9.2245 11.1677 12.2490 14.5091
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.0596 -1.3662 1.5856 3.6865 8.7033 12.4460 12.4672 14.0157
-4.0547 -1.3614 1.5898 3.6925 8.7042 12.4523 12.4669 14.0168
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.5377 -0.4552 4.5240 4.5240 8.6345 10.3738 10.3738 14.9217
-5.5328 -0.4506 4.5313 4.5313 8.6359 10.3733 10.3733 14.9253
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.6382 -1.4675 3.3405 3.9955 9.0915 10.4685 11.0540 14.4039
-4.6334 -1.4629 3.3461 4.0020 9.0929 10.4704 11.0542 14.4057
highest occupied, lowest unoccupied level (ev): 5.3715 7.6803
-1.69270076037686 -1.69428158333302 -1.69602463145811
dexx = 0.00008111 Ry
highest occupied, lowest unoccupied level (ev): 5.3801 7.6818
! total energy = -15.84463797 Ry
Harris-Foulkes estimate = -15.84463797 Ry
estimated scf accuracy < 9.1E-09 Ry
! total energy = -15.84129294 Ry
Harris-Foulkes estimate = -15.84129294 Ry
estimated scf accuracy < 8.7E-09 Ry
The total energy is the sum of the following terms:
convergence has been achieved in 3 iterations
one-electron contribution = 3.12018260 Ry
hartree contribution = 1.09841565 Ry
xc contribution = -4.00974692 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 1.69428158 Ry
+ Fock energy = -0.84801232 Ry
NOW GO BACK TO REFINE HYBRID CALCULATION
total energy = -15.84136676 Ry
Harris-Foulkes estimate = -15.84136675 Ry
est. exchange err (dexx) = 0.00007381 Ry
- averaged Fock potential = 1.69404009 Ry
+ Fock energy = -0.84776502 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 2.3 secs
per-process dynamical memory: 8.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.68E-08, avg # of iterations = 3.0
ethr = 3.85E-08, avg # of iterations = 3.0
total cpu time spent up to now is 28.26 secs
total energy = -15.84464624 Ry
Harris-Foulkes estimate = -15.84464662 Ry
estimated scf accuracy < 0.00000107 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.34E-08, avg # of iterations = 1.0
total cpu time spent up to now is 33.23 secs
total cpu time spent up to now is 2.9 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1134 4.0796 5.3532 5.3532 9.5090 9.8459 9.8459 11.8987
-7.1096 4.0853 5.3612 5.3612 9.5083 9.8441 9.8441 11.8979
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5519 2.4517 4.2647 4.4553 8.9851 10.7080 11.4159 11.7579
-6.5482 2.4564 4.2704 4.4614 8.9855 10.7066 11.4163 11.7592
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.4427 0.6852 2.9370 3.3225 8.1587 9.7880 13.0203 13.2876
-5.4391 0.6899 2.9413 3.3273 8.1595 9.7888 13.0219 13.2886
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.7469 -1.5002 2.0918 2.8096 7.6912 8.7889 15.3809 15.4719
-3.7430 -1.4958 2.0955 2.8142 7.6921 8.7905 15.3808 15.4736
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.0162 0.9569 3.2906 4.8800 9.6944 10.5493 10.7851 13.3267
-6.0126 0.9611 3.2952 4.8870 9.6941 10.5467 10.7879 13.3273
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-4.9269 -0.4197 2.2620 3.6789 9.7397 10.4737 11.9691 12.9651
-4.9233 -0.4155 2.2659 3.6839 9.7408 10.4748 11.9693 12.9672
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.4811 -1.6954 1.5048 2.5795 9.2261 11.1637 12.2510 14.5110
-3.4772 -1.6913 1.5081 2.5836 9.2277 11.1673 12.2504 14.5111
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.0579 -1.3661 1.5877 3.6778 8.7144 12.4472 12.4695 14.0194
-4.0539 -1.3622 1.5912 3.6830 8.7148 12.4531 12.4680 14.0195
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.5368 -0.4537 4.5088 4.5088 8.6490 10.3847 10.3847 14.9288
-5.5330 -0.4498 4.5154 4.5154 8.6494 10.3831 10.3831 14.9324
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.6377 -1.4684 3.3385 3.9838 9.1022 10.4728 11.0578 14.4058
-4.6339 -1.4645 3.3433 3.9895 9.1028 10.4739 11.0569 14.4068
highest occupied, lowest unoccupied level (ev): 5.3532 7.6912
-1.69602463145811 -1.69629397195315 -1.69656547354234
dexx = 0.00000108 Ry
highest occupied, lowest unoccupied level (ev): 5.3612 7.6921
! total energy = -15.84464736 Ry
Harris-Foulkes estimate = -15.84464737 Ry
estimated scf accuracy < 0.00000005 Ry
The total energy is the sum of the following terms:
one-electron contribution = 3.11781846 Ry
hartree contribution = 1.09933507 Ry
xc contribution = -4.01005355 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 1.69629397 Ry
+ Fock energy = -0.84828274 Ry
NOW GO BACK TO REFINE HYBRID CALCULATION
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.34E-08, avg # of iterations = 1.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.13E-10, avg # of iterations = 1.5
total cpu time spent up to now is 43.83 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1134 4.0791 5.3509 5.3509 9.5100 9.8471 9.8471 11.8989
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5518 2.4517 4.2636 4.4546 8.9857 10.7087 11.4161 11.7583
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.4426 0.6848 2.9369 3.3216 8.1594 9.7883 13.0205 13.2875
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.7471 -1.5011 2.0917 2.8085 7.6922 8.7892 15.3813 15.4722
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.0160 0.9567 3.2901 4.8785 9.6955 10.5500 10.7853 13.3271
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-4.9266 -0.4201 2.2619 3.6783 9.7401 10.4740 11.9692 12.9650
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.4811 -1.6956 1.5048 2.5791 9.2263 11.1636 12.2511 14.5114
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.0580 -1.3664 1.5878 3.6767 8.7154 12.4471 12.4698 14.0198
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.5369 -0.4539 4.5068 4.5068 8.6498 10.3860 10.3860 14.9294
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.6379 -1.4690 3.3382 3.9823 9.1031 10.4730 11.0583 14.4062
highest occupied, lowest unoccupied level (ev): 5.3509 7.6922
-1.69656547354234 -1.69661186828171 -1.69665831123480
dexx = 0.00000002 Ry
! total energy = -15.84464751 Ry
Harris-Foulkes estimate = -15.84464753 Ry
estimated scf accuracy < 0.00000003 Ry
The total energy is the sum of the following terms:
one-electron contribution = 3.11737091 Ry
hartree contribution = 1.09959350 Ry
xc contribution = -4.01013606 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 1.69661187 Ry
+ Fock energy = -0.84832916 Ry
! total energy = -15.84137397 Ry
Harris-Foulkes estimate = -15.84137424 Ry
estimated scf accuracy < 0.00000074 Ry
convergence has been achieved in 1 iterations
Writing output data file silicon.save
!! total energy = -15.84137495 Ry
Harris-Foulkes estimate = -15.84137522 Ry
est. exchange err (dexx) = 0.00000098 Ry
- averaged Fock potential = 1.69578894 Ry
+ Fock energy = -0.84802491 Ry
EXX self-consistency reached
Writing output data file silicon.save
init_run : 0.09s CPU
electrons : 44.81s CPU
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 1.92s CPU 2.62s WALL ( 3 calls)
Called by init_run:
wfcinit : 0.03s CPU
potinit : 0.01s CPU
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 33.39s CPU ( 12 calls, 2.782 s avg)
sum_band : 0.16s CPU ( 12 calls, 0.013 s avg)
v_of_rho : 0.15s CPU ( 12 calls, 0.012 s avg)
mix_rho : 0.00s CPU ( 12 calls, 0.000 s avg)
c_bands : 1.89s CPU 2.57s WALL ( 9 calls)
sum_band : 0.01s CPU 0.01s WALL ( 9 calls)
v_of_rho : 0.02s CPU 0.03s WALL ( 10 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.03s CPU ( 250 calls, 0.000 s avg)
cegterg : 33.35s CPU ( 120 calls, 0.278 s avg)
init_us_2 : 0.00s CPU 0.01s WALL ( 240 calls)
cegterg : 1.89s CPU 2.56s WALL ( 90 calls)
Called by sum_band:
Called by *egterg:
h_psi : 33.14s CPU ( 358 calls, 0.093 s avg)
g_psi : 0.02s CPU ( 228 calls, 0.000 s avg)
cdiaghg : 0.12s CPU ( 298 calls, 0.000 s avg)
h_psi : 1.84s CPU 2.47s WALL ( 285 calls)
g_psi : 0.00s CPU 0.00s WALL ( 185 calls)
cdiaghg : 0.02s CPU 0.05s WALL ( 245 calls)
Called by h_psi:
add_vuspsi : 0.02s CPU ( 358 calls, 0.000 s avg)
h_psi:pot : 0.08s CPU 0.10s WALL ( 285 calls)
h_psi:calbec : 0.00s CPU 0.01s WALL ( 285 calls)
vloc_psi : 0.08s CPU 0.09s WALL ( 285 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 285 calls)
General routines
calbec : 0.02s CPU ( 358 calls, 0.000 s avg)
cft3 : 0.02s CPU ( 129 calls, 0.000 s avg)
cft3s : 17.46s CPU ( 123068 calls, 0.000 s avg)
davcio : 0.01s CPU ( 510 calls, 0.000 s avg)
EXX routines
exx_grid : 0.01s CPU
exxinit : 0.24s CPU ( 4 calls, 0.061 s avg)
vexx : 32.54s CPU ( 199 calls, 0.164 s avg)
exxen2 : 10.86s CPU ( 10 calls, 1.086 s avg)
PWSCF : 45.19s CPU time, 49.34s wall time
calbec : 0.00s CPU 0.01s WALL ( 335 calls)
fft : 0.01s CPU 0.01s WALL ( 106 calls)
fftw : 0.08s CPU 0.09s WALL ( 4546 calls)
fftc : 1.35s CPU 1.92s WALL ( 61760 calls)
fftcw : 0.01s CPU 0.04s WALL ( 2050 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
This run was terminated on: 15: 1:44 2Feb2010
Parallel routines
fft_scatter : 0.93s CPU 1.36s WALL ( 68462 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.04s CPU 0.08s WALL ( 3 calls)
vexx : 1.76s CPU 2.36s WALL ( 126 calls)
exxenergy : 0.24s CPU 0.30s WALL ( 5 calls)
PWSCF : 2.33s CPU 3.15s WALL
This run was terminated on: 17:38:33 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

434
PW/examples/EXX_example/reference/si.hse_nq=4.out
View File

@ -1,37 +1,51 @@
Program PWSCF v.4.2CVS starts on 2Feb2010 at 15: 1:44
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:38:33
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please acknowledge
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
http://www.quantum-espresso.org/quote
!!! EXPERIMENTAL VERSION WITH EXACT EXCHANGE !!!
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
!!! XC functional enforced from input :
Exchange-correlation = HSE (14*4)
EXX-fraction = 0.2500000000000000
!!! Any further DFT definition will be discarded
!!! Please, verify this is what you really want !
tcpu = 0.0 self-consistency for image 0
IMPORTANT: XC functional enforced from input :
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: setup a grid of 256 q-points centered on each k-point
(set verbosity='high' to see the list)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 40 40 15 362 362 76
Max 41 41 16 366 366 77
Sum 163 163 61 1459 1459 307
EXX : q-grid dimensions are 4 4 4
EXX : q->0 dealt with 8/7 -1/7 trick
EXX : grid check successful
EXX : q->0 dealt with gygi-baldereschi trick
EXX : exx div treatment check successful
bravais-lattice index = 2
lattice parameter (a_0) = 10.2000 a.u.
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
@ -39,27 +53,30 @@
number of Kohn-Sham states= 8
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
cutoff for Fock operator = 48.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = HSE (14*4)
EXX-fraction = 0.2500000000000000
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
PseudoPot. # 1 for Si read from file:
/home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
@ -69,17 +86,19 @@
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
48 Sym.Ops. (with inversion)
24 Sym. Ops. (no inversion) found
(note: 24 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
site n. atom positions (a_0 units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 10
cart. coord. in units 2pi/a_0
number of k points= 10
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
@ -91,28 +110,20 @@
k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
G cutoff = 126.4975 ( 1459 G-vectors) FFT grid: ( 16, 16, 16)
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 192, 8)
NL pseudopotentials 0.02 Mb ( 192, 8)
Each V/rho on FFT grid 0.06 Mb ( 4096)
Each G-vector array 0.01 Mb ( 1459)
G-vector shells 0.00 Mb ( 43)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.09 Mb ( 192, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 8)
Arrays for rho mixing 0.50 Mb ( 4096, 8)
Estimated max dynamical RAM per process > 186.58Mb
Estimated total allocated dynamical RAM > 746.32Mb
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 atomic wfcs
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.17 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.2 Mb
per-process dynamical memory: 3.8 Mb
Self-consistent Calculation
@ -124,376 +135,391 @@
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.07E-04, avg # of iterations = 1.0
ethr = 8.08E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.37 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.82338789 Ry
Harris-Foulkes estimate = -15.83973300 Ry
estimated scf accuracy < 0.06416663 Ry
total energy = -15.82340171 Ry
Harris-Foulkes estimate = -15.83974535 Ry
estimated scf accuracy < 0.06415815 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.02E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.45 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.82633125 Ry
Harris-Foulkes estimate = -15.82633974 Ry
estimated scf accuracy < 0.00228008 Ry
total energy = -15.82634549 Ry
Harris-Foulkes estimate = -15.82635422 Ry
estimated scf accuracy < 0.00228095 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.85E-05, avg # of iterations = 1.9
ethr = 2.85E-05, avg # of iterations = 1.8
total cpu time spent up to now is 0.53 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.82643362 Ry
Harris-Foulkes estimate = -15.82642126 Ry
estimated scf accuracy < 0.00004960 Ry
total energy = -15.82644652 Ry
Harris-Foulkes estimate = -15.82643410 Ry
estimated scf accuracy < 0.00005000 Ry
iteration # 4 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.20E-07, avg # of iterations = 2.3
ethr = 6.25E-07, avg # of iterations = 2.4
total cpu time spent up to now is 0.62 secs
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.4477 4.7282 5.9961 5.9961 8.9448 9.3569 9.3569 11.1861
-5.4475 4.7283 5.9962 5.9962 8.9450 9.3570 9.3570 11.1866
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-4.9211 3.1159 4.9391 5.0502 8.5385 10.1245 10.8747 11.2285
-4.9209 3.1161 4.9392 5.0504 8.5386 10.1247 10.8748 11.2286
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-3.8638 1.4055 3.5835 4.0275 7.7542 9.3314 12.4143 12.7128
-3.8636 1.4057 3.5836 4.0276 7.7543 9.3315 12.4144 12.7129
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-2.3517 -0.4976 2.7929 3.5449 7.2967 8.3740 14.7162 14.7746
-2.3515 -0.4974 2.7930 3.5450 7.2969 8.3742 14.7163 14.7747
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-4.4110 1.6834 3.9583 5.4868 9.1321 10.0723 10.2721 12.7292
-4.4108 1.6836 3.9584 5.4869 9.1323 10.0724 10.2722 12.7294
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-3.4332 0.4714 2.9371 4.3207 9.2854 9.9750 11.4584 12.3759
-3.4330 0.4716 2.9372 4.3208 9.2855 9.9752 11.4586 12.3760
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-2.1680 -0.5990 2.1708 3.2760 8.7959 10.7115 11.7004 13.8811
-2.1678 -0.5988 2.1709 3.2761 8.7960 10.7116 11.7005 13.8813
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-2.6947 -0.3359 2.2539 4.3556 8.2625 11.9049 11.9153 13.4108
-2.6944 -0.3357 2.2540 4.3557 8.2626 11.9051 11.9154 13.4109
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-3.9477 0.3457 5.1682 5.1682 8.1195 9.8727 9.8727 14.3023
-3.9475 0.3458 5.1683 5.1683 8.1198 9.8728 9.8728 14.3024
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2022 -0.4691 3.9980 4.6816 8.6288 9.9414 10.5367 13.8202
-3.2020 -0.4690 3.9981 4.6817 8.6290 9.9415 10.5368 13.8203
highest occupied, lowest unoccupied level (ev): 5.9961 7.2967
0.500609377992713 0.618038723237103
EXX divergence ( 4)= -2.2006 0.8333
exx_div : 0.04s CPU
! EXXALFA SET TO 0.250000000000000
NOW GO BACK TO REFINE HYBRID CALCULATION
-1.67522126481740
highest occupied, lowest unoccupied level (ev): 5.9962 7.2969
! total energy = -15.82645316 Ry
Harris-Foulkes estimate = -15.82645297 Ry
estimated scf accuracy < 0.00000025 Ry
convergence has been achieved in 4 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 18.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.20E-07, avg # of iterations = 3.7
ethr = 6.25E-07, avg # of iterations = 3.8
total cpu time spent up to now is 79.98 secs
total cpu time spent up to now is 8.3 secs
total energy = -15.83631978 Ry
Harris-Foulkes estimate = -15.83634178 Ry
estimated scf accuracy < 0.00009493 Ry
total energy = -15.83303558 Ry
Harris-Foulkes estimate = -15.83304882 Ry
estimated scf accuracy < 0.00007331 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.19E-06, avg # of iterations = 1.0
ethr = 9.16E-07, avg # of iterations = 1.0
total cpu time spent up to now is 118.79 secs
total cpu time spent up to now is 11.9 secs
total energy = -15.83632239 Ry
Harris-Foulkes estimate = -15.83632278 Ry
estimated scf accuracy < 0.00000544 Ry
total energy = -15.83303738 Ry
Harris-Foulkes estimate = -15.83303749 Ry
estimated scf accuracy < 0.00000458 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.80E-08, avg # of iterations = 1.0
ethr = 5.72E-08, avg # of iterations = 1.0
total cpu time spent up to now is 157.98 secs
total cpu time spent up to now is 15.5 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1290 4.3275 5.6344 5.6344 9.3446 9.7508 9.7508 11.7416
-7.1242 4.3342 5.6431 5.6431 9.3448 9.7501 9.7501 11.7420
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5400 2.4765 4.4850 4.6722 8.8503 10.6099 11.3710 11.7038
-6.5353 2.4823 4.4916 4.6790 8.8516 10.6096 11.3724 11.7056
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.3527 0.5286 3.0159 3.4428 7.9967 9.6811 13.0688 13.3904
-5.3480 0.5341 3.0210 3.4484 7.9982 9.6824 13.0714 13.3924
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.6682 -1.6040 2.1239 2.8952 7.5211 8.6392 15.5485 15.6113
-3.6633 -1.5988 2.1284 2.9004 7.5225 8.6413 15.5495 15.6139
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-5.9673 0.8437 3.4616 5.0693 9.5318 10.5393 10.6927 13.3541
-5.9626 0.8487 3.4670 5.0771 9.5325 10.5380 10.6959 13.3556
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-4.8793 -0.5173 2.2907 3.8368 9.6361 10.3766 12.0111 13.0119
-4.8746 -0.5123 2.2955 3.8426 9.6379 10.3784 12.0123 13.0147
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.4675 -1.7138 1.4105 2.6689 9.0922 11.1578 12.3105 14.6378
-3.4626 -1.7088 1.4146 2.6737 9.0943 11.1619 12.3109 14.6388
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.0534 -1.4256 1.5036 3.8037 8.5730 12.4428 12.5407 14.1252
-4.0484 -1.4209 1.5080 3.8097 8.5739 12.4488 12.5404 14.1263
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.4440 -0.6715 4.6943 4.6943 8.4674 10.3183 10.3183 14.8747
-5.4392 -0.6669 4.7016 4.7016 8.4687 10.3178 10.3178 14.8783
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.6280 -1.5752 3.4954 4.1819 8.9787 10.3505 11.0019 14.5229
-4.6232 -1.5707 3.5012 4.1883 8.9801 10.3523 11.0020 14.5247
highest occupied, lowest unoccupied level (ev): 5.6344 7.5211
-1.67522126481740 -1.67875258769544 -1.68256736910832
dexx = 0.00014173 Ry
highest occupied, lowest unoccupied level (ev): 5.6431 7.5225
! total energy = -15.83646435 Ry
Harris-Foulkes estimate = -15.83646433 Ry
estimated scf accuracy < 0.00000004 Ry
! total energy = -15.83303755 Ry
Harris-Foulkes estimate = -15.83303754 Ry
estimated scf accuracy < 0.00000003 Ry
The total energy is the sum of the following terms:
convergence has been achieved in 3 iterations
one-electron contribution = 3.13190383 Ry
hartree contribution = 1.10631862 Ry
xc contribution = -4.01239712 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 1.67875259 Ry
+ Fock energy = -0.84128368 Ry
NOW GO BACK TO REFINE HYBRID CALCULATION
total energy = -15.83316747 Ry
Harris-Foulkes estimate = -15.83316746 Ry
est. exchange err (dexx) = 0.00012992 Ry
- averaged Fock potential = 1.67849066 Ry
+ Fock energy = -0.84101115 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 16.6 secs
per-process dynamical memory: 18.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.80E-08, avg # of iterations = 3.0
ethr = 5.72E-08, avg # of iterations = 3.0
total cpu time spent up to now is 218.08 secs
total cpu time spent up to now is 21.6 secs
total energy = -15.83648095 Ry
Harris-Foulkes estimate = -15.83648265 Ry
estimated scf accuracy < 0.00000393 Ry
total energy = -15.83318226 Ry
Harris-Foulkes estimate = -15.83318364 Ry
estimated scf accuracy < 0.00000323 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.92E-08, avg # of iterations = 1.0
ethr = 4.04E-08, avg # of iterations = 1.0
total cpu time spent up to now is 257.06 secs
total cpu time spent up to now is 26.5 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1235 4.3139 5.6121 5.6121 9.3625 9.7667 9.7667 11.7579
-7.1188 4.3212 5.6217 5.6217 9.3620 9.7651 9.7651 11.7576
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5347 2.4711 4.4708 4.6582 8.8640 10.6244 11.3790 11.7099
-6.5301 2.4773 4.4779 4.6657 8.8647 10.6233 11.3799 11.7113
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.3488 0.5282 3.0086 3.4327 8.0128 9.6920 13.0738 13.3937
-5.3442 0.5340 3.0140 3.4386 8.0136 9.6929 13.0762 13.3954
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.6656 -1.6024 2.1192 2.8858 7.5378 8.6504 15.5513 15.6143
-3.6607 -1.5971 2.1238 2.8913 7.5386 8.6520 15.5519 15.6167
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-5.9626 0.8443 3.4532 5.0495 9.5488 10.5536 10.6975 13.3615
-5.9581 0.8495 3.4589 5.0581 9.5489 10.5514 10.7005 13.3627
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-4.8753 -0.5156 2.2880 3.8244 9.6464 10.3860 12.0188 13.0148
-4.8707 -0.5106 2.2929 3.8307 9.6477 10.3874 12.0195 13.0174
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.4647 -1.7121 1.4117 2.6617 9.1029 11.1607 12.3190 14.6420
-3.4598 -1.7070 1.4158 2.6667 9.1046 11.1647 12.3188 14.6427
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.0507 -1.4229 1.5050 3.7914 8.5885 12.4437 12.5480 14.1300
-4.0457 -1.4182 1.5094 3.7978 8.5888 12.4499 12.5471 14.1308
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.4407 -0.6680 4.6778 4.6778 8.4893 10.3296 10.3296 14.8826
-5.4360 -0.6635 4.6857 4.6857 8.4900 10.3283 10.3283 14.8860
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.6245 -1.5712 3.4865 4.1668 8.9938 10.3598 11.0111 14.5271
-4.6197 -1.5669 3.4926 4.1738 8.9946 10.3612 11.0105 14.5286
highest occupied, lowest unoccupied level (ev): 5.6121 7.5378
-1.68256736910832 -1.68315254701182 -1.68374248920022
dexx = 0.00000238 Ry
highest occupied, lowest unoccupied level (ev): 5.6217 7.5386
! total energy = -15.83648358 Ry
Harris-Foulkes estimate = -15.83648361 Ry
estimated scf accuracy < 0.00000010 Ry
! total energy = -15.83318246 Ry
Harris-Foulkes estimate = -15.83318248 Ry
estimated scf accuracy < 0.00000009 Ry
The total energy is the sum of the following terms:
convergence has been achieved in 2 iterations
one-electron contribution = 3.12644687 Ry
hartree contribution = 1.10875977 Ry
xc contribution = -4.01321295 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 1.68315255 Ry
+ Fock energy = -0.84187124 Ry
NOW GO BACK TO REFINE HYBRID CALCULATION
total energy = -15.83318455 Ry
Harris-Foulkes estimate = -15.83318457 Ry
est. exchange err (dexx) = 0.00000208 Ry
- averaged Fock potential = 1.68256342 Ry
+ Fock energy = -0.84155436 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 27.9 secs
per-process dynamical memory: 18.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.92E-08, avg # of iterations = 1.8
ethr = 4.04E-08, avg # of iterations = 1.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.11E-09, avg # of iterations = 2.0
ethr = 9.37E-10, avg # of iterations = 2.0
total cpu time spent up to now is 339.64 secs
total cpu time spent up to now is 40.2 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1231 4.3114 5.6093 5.6093 9.3637 9.7686 9.7686 11.7593
-7.1185 4.3189 5.6191 5.6191 9.3632 9.7669 9.7669 11.7590
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5343 2.4699 4.4690 4.6558 8.8653 10.6259 11.3800 11.7106
-6.5298 2.4762 4.4762 4.6635 8.8660 10.6248 11.3809 11.7120
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.3487 0.5276 3.0074 3.4317 8.0145 9.6935 13.0740 13.3940
-5.3440 0.5334 3.0128 3.4376 8.0152 9.6942 13.0764 13.3957
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.6656 -1.6027 2.1184 2.8849 7.5394 8.6518 15.5516 15.6143
-3.6607 -1.5974 2.1230 2.8904 7.5402 8.6534 15.5523 15.6167
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-5.9624 0.8439 3.4516 5.0469 9.5503 10.5556 10.6978 13.3622
-5.9579 0.8492 3.4575 5.0557 9.5504 10.5533 10.7008 13.3633
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-4.8752 -0.5159 2.2874 3.8224 9.6477 10.3872 12.0196 13.0148
-4.8706 -0.5109 2.2923 3.8288 9.6490 10.3885 12.0203 13.0174
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.4648 -1.7124 1.4118 2.6606 9.1043 11.1609 12.3198 14.6424
-3.4599 -1.7073 1.4159 2.6656 9.1059 11.1649 12.3196 14.6431
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.0509 -1.4230 1.5050 3.7900 8.5901 12.4434 12.5489 14.1304
-4.0459 -1.4182 1.5094 3.7964 8.5903 12.4497 12.5479 14.1312
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.4407 -0.6680 4.6759 4.6759 8.4909 10.3309 10.3309 14.8835
-5.4359 -0.6634 4.6839 4.6839 8.4916 10.3295 10.3295 14.8869
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.6245 -1.5711 3.4848 4.1649 8.9951 10.3609 11.0125 14.5276
-4.6197 -1.5667 3.4911 4.1720 8.9958 10.3621 11.0118 14.5291
highest occupied, lowest unoccupied level (ev): 5.6093 7.5394
-1.68374248920022 -1.68383977958016 -1.68393717246371
dexx = 0.00000005 Ry
highest occupied, lowest unoccupied level (ev): 5.6191 7.5402
! total energy = -15.83648389 Ry
Harris-Foulkes estimate = -15.83648394 Ry
estimated scf accuracy < 0.00000009 Ry
The total energy is the sum of the following terms:
one-electron contribution = 3.12548922 Ry
hartree contribution = 1.10930037 Ry
xc contribution = -4.01338610 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 1.68383978 Ry
+ Fock energy = -0.84196859 Ry
! total energy = -15.83318477 Ry
Harris-Foulkes estimate = -15.83318481 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 1 iterations
Writing output data file silicon.save
!! total energy = -15.83318481 Ry
Harris-Foulkes estimate = -15.83318485 Ry
est. exchange err (dexx) = 0.00000004 Ry
- averaged Fock potential = 1.68319879 Ry
+ Fock energy = -0.84164448 Ry
EXX self-consistency reached
Writing output data file silicon.save
init_run : 0.09s CPU
electrons : 348.26s CPU
init_run : 0.01s CPU 0.02s WALL ( 1 calls)
electrons : 22.88s CPU 37.19s WALL ( 4 calls)
Called by init_run:
wfcinit : 0.02s CPU
potinit : 0.01s CPU
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 260.95s CPU ( 12 calls, 21.745 s avg)
sum_band : 0.15s CPU ( 12 calls, 0.012 s avg)
v_of_rho : 0.15s CPU ( 12 calls, 0.012 s avg)
mix_rho : 0.00s CPU ( 12 calls, 0.000 s avg)
c_bands : 22.84s CPU 37.10s WALL ( 12 calls)
sum_band : 0.03s CPU 0.04s WALL ( 12 calls)
v_of_rho : 0.00s CPU 0.04s WALL ( 12 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.02s CPU ( 250 calls, 0.000 s avg)
cegterg : 260.92s CPU ( 120 calls, 2.174 s avg)
init_us_2 : 0.01s CPU 0.01s WALL ( 320 calls)
cegterg : 22.83s CPU 37.09s WALL ( 120 calls)
Called by sum_band:
Called by *egterg:
h_psi : 260.69s CPU ( 364 calls, 0.716 s avg)
g_psi : 0.01s CPU ( 234 calls, 0.000 s avg)
cdiaghg : 0.12s CPU ( 304 calls, 0.000 s avg)
h_psi : 22.73s CPU 36.95s WALL ( 365 calls)
g_psi : 0.00s CPU 0.00s WALL ( 235 calls)
cdiaghg : 0.06s CPU 0.08s WALL ( 305 calls)
Called by h_psi:
add_vuspsi : 0.01s CPU ( 364 calls, 0.000 s avg)
h_psi:pot : 0.09s CPU 0.14s WALL ( 365 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 365 calls)
vloc_psi : 0.06s CPU 0.12s WALL ( 365 calls)
add_vuspsi : 0.01s CPU 0.00s WALL ( 365 calls)
General routines
calbec : 0.01s CPU ( 364 calls, 0.000 s avg)
cft3 : 0.02s CPU ( 129 calls, 0.000 s avg)
cft3s : 134.71s CPU ( 918472 calls, 0.000 s avg)
davcio : 0.00s CPU ( 510 calls, 0.000 s avg)
EXX routines
exx_grid : 0.01s CPU
exxinit : 0.56s CPU ( 4 calls, 0.141 s avg)
vexx : 260.09s CPU ( 205 calls, 1.269 s avg)
exxen2 : 86.44s CPU ( 10 calls, 8.644 s avg)
PWSCF : 5m48.63s CPU time, 7m28.68s wall time
calbec : 0.02s CPU 0.02s WALL ( 435 calls)
fft : 0.00s CPU 0.03s WALL ( 129 calls)
fftw : 0.08s CPU 0.13s WALL ( 5812 calls)
fftc : 17.54s CPU 30.86s WALL ( 777216 calls)
fftcw : 0.05s CPU 0.10s WALL ( 3196 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
This run was terminated on: 15: 9:13 2Feb2010
Parallel routines
fft_scatter : 11.07s CPU 22.56s WALL ( 786353 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.16s CPU 0.24s WALL ( 4 calls)
vexx : 22.64s CPU 36.81s WALL ( 206 calls)
exxenergy : 2.68s CPU 3.89s WALL ( 7 calls)
PWSCF : 25.84s CPU 41.47s WALL
This run was terminated on: 17:39:14 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

12
PW/examples/EXX_example/reference/summarize
View File

@ -1,10 +1,10 @@
grep -e ! n.pbe0.1nlcc.out-80 | tail -1 | awk '{print $5}' > N
grep -e ! n2.pbe0.1nlcc.out-80 | tail -1 | awk '{print $5}' > N2
grep -e ! n.gaupbe.1nlcc.out-80 | tail -1 | awk '{print $5}' > N
grep -e ! n2.gaupbe.1nlcc.out-80 | tail -1 | awk '{print $5}' > N2
paste N2 N | awk '{be= ($1-$2*2.0) * 13.6058 * 23.06; print "N2 : ",be}'
grep -e ! o.pbe0.1nlcc.out-80 | tail -1 | awk '{print $5}' > O
grep -e ! o2.pbe0.1nlcc.out-80 | tail -1 | awk '{print $5}' > O2
grep -e ! o.gaupbe.1nlcc.out-80 | tail -1 | awk '{print $5}' > O
grep -e ! o2.gaupbe.1nlcc.out-80 | tail -1 | awk '{print $5}' > O2
paste O2 O | awk '{be= ($1-$2*2.0) * 13.6058 * 23.06 ; print "O2 : ",be}'
grep -e ! c.pbe0.1nlcc.out-80 | tail -1 | awk '{print $5}' > C
grep -e ! co.pbe0.1nlcc.out-80 | tail -1 | awk '{print $5}' > CO
grep -e ! c.gaupbe.1nlcc.out-80 | tail -1 | awk '{print $5}' > C
grep -e ! co.gaupbe.1nlcc.out-80 | tail -1 | awk '{print $5}' > CO
paste CO O C | awk '{be= ($1-$2-$3) * 13.6058 * 23.06; print "CO : ",be}'
rm C N O CO O2 N2

1155
PW/examples/VCSexample/reference/As.bfgs00.out
View File

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1315
PW/examples/VCSexample/reference/As.bfgs500.out
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File diff suppressed because it is too large Load Diff

4725
PW/examples/VCSexample/reference/As.vcs00.out
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File diff suppressed because it is too large Load Diff

2915
PW/examples/VCSexample/reference/As.vcs500.out
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File diff suppressed because it is too large Load Diff

73
PW/examples/example01/reference/al.band.cg.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 15:26:10
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:29
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -34,16 +23,18 @@
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
/home/pietro/trunk/espresso/tempdir/al.save/
/home/pietro/espresso-svn/tempdir/al.save/
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 30 30 13 216 216 64
Max 31 31 14 218 218 65
Sum 121 121 55 869 869 259
@ -74,7 +65,7 @@
PseudoPot. # 1 for Al read from file:
/home/pietro/trunk/espresso/pseudo//Al.pz-vbc.UPF
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
@ -127,19 +118,21 @@
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.35Mb
Estimated max dynamical RAM per process > 0.09Mb
Estimated total allocated dynamical RAM > 0.37Mb
The potential is recalculated from file :
/home/pietro/trunk/espresso/tempdir/al.save/charge-density.dat
/home/pietro/espresso-svn/tempdir/al.save/charge-density.dat
Starting wfc are 4 randomized atomic wfcs + 4 random wfc
Band Structure Calculation
CG style diagonalization
ethr = 3.33E-08, avg # of iterations = 19.3
ethr = 3.33E-08, avg # of iterations = 19.1
total cpu time spent up to now is 0.6 secs
total cpu time spent up to now is 0.7 secs
End of band structure calculation
@ -221,7 +214,7 @@
k = 0.0000 0.8000 0.8000 ( 102 PWs) bands (ev):
5.9965 7.2958 8.4235 14.6760 16.2200 22.4583 31.8164 32.6384
5.9965 7.2958 8.4235 14.6760 16.2200 22.4583 31.8163 32.6384
k = 0.0000 0.9000 0.9000 ( 102 PWs) bands (ev):
@ -241,7 +234,7 @@
k = 0.2000 0.2000 0.2000 ( 107 PWs) bands (ev):
-2.0533 13.7137 19.6279 19.6279 23.0615 24.2363 24.2363 26.4754
-2.0533 13.7137 19.6279 19.6279 23.0615 24.2362 24.2362 26.4754
k = 0.3000 0.3000 0.3000 ( 98 PWs) bands (ev):
@ -257,48 +250,48 @@
Writing output data file al.save
init_run : 0.01s CPU 0.01s WALL ( 1 calls)
electrons : 0.30s CPU 0.35s WALL ( 1 calls)
init_run : 0.00s CPU 0.02s WALL ( 1 calls)
electrons : 0.27s CPU 0.39s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.30s CPU 0.35s WALL ( 1 calls)
c_bands : 0.27s CPU 0.39s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
ccgdiagg : 0.28s CPU 0.31s WALL ( 56 calls)
wfcrot : 0.02s CPU 0.03s WALL ( 56 calls)
ccgdiagg : 0.24s CPU 0.37s WALL ( 54 calls)
wfcrot : 0.03s CPU 0.02s WALL ( 54 calls)
Called by sum_band:
Called by *cgdiagg:
h_psi : 0.26s CPU 0.29s WALL ( 4102 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 56 calls)
h_psi : 0.18s CPU 0.21s WALL ( 4067 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 54 calls)
Called by h_psi:
h_psi:pot : 0.25s CPU 0.29s WALL ( 4102 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 4102 calls)
vloc_psi : 0.23s CPU 0.26s WALL ( 4102 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 4102 calls)
h_1psi : 0.25s CPU 0.27s WALL ( 4046 calls)
h_psi:pot : 0.16s CPU 0.21s WALL ( 4067 calls)
h_psi:calbec : 0.01s CPU 0.05s WALL ( 4067 calls)
vloc_psi : 0.13s CPU 0.14s WALL ( 4067 calls)
add_vuspsi : 0.02s CPU 0.01s WALL ( 4067 calls)
h_1psi : 0.16s CPU 0.21s WALL ( 4013 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 8148 calls)
calbec : 0.00s CPU 0.06s WALL ( 8080 calls)
fft : 0.00s CPU 0.00s WALL ( 3 calls)
fftw : 0.20s CPU 0.24s WALL ( 8988 calls)
fftw : 0.11s CPU 0.12s WALL ( 8890 calls)
davcio : 0.00s CPU 0.00s WALL ( 28 calls)
Parallel routines
fft_scatter : 0.01s CPU 0.02s WALL ( 8991 calls)
fft_scatter : 0.04s CPU 0.05s WALL ( 8893 calls)
PWSCF : 0.58s CPU 0.63s WALL
PWSCF : 0.66s CPU 0.87s WALL
This run was terminated on: 15:26:11 21Sep2016
This run was terminated on: 13:23:30 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

69
PW/examples/example01/reference/al.band.david.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 15:25:59
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:18
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -34,16 +23,18 @@
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
/home/pietro/trunk/espresso/tempdir/al.save/
/home/pietro/espresso-svn/tempdir/al.save/
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 30 30 13 216 216 64
Max 31 31 14 218 218 65
Sum 121 121 55 869 869 259
@ -74,7 +65,7 @@
PseudoPot. # 1 for Al read from file:
/home/pietro/trunk/espresso/pseudo//Al.pz-vbc.UPF
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
@ -127,19 +118,21 @@
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.43Mb
Estimated max dynamical RAM per process > 0.13Mb
Estimated total allocated dynamical RAM > 0.54Mb
The potential is recalculated from file :
/home/pietro/trunk/espresso/tempdir/al.save/charge-density.dat
/home/pietro/espresso-svn/tempdir/al.save/charge-density.dat
Starting wfc are 4 randomized atomic wfcs + 4 random wfc
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 3.33E-08, avg # of iterations = 13.1
ethr = 3.33E-08, avg # of iterations = 13.2
total cpu time spent up to now is 0.4 secs
total cpu time spent up to now is 0.8 secs
End of band structure calculation
@ -193,7 +186,7 @@
k = 0.0000 0.1000 0.1000 ( 113 PWs) bands (ev):
-3.0011 18.9136 19.5392 21.3627 22.6653 23.4717 23.9539 26.8797
-3.0011 18.9136 19.5392 21.3627 22.6653 23.4717 23.9539 26.8796
k = 0.0000 0.2000 0.2000 ( 105 PWs) bands (ev):
@ -257,47 +250,47 @@
Writing output data file al.save
init_run : 0.01s CPU 0.01s WALL ( 1 calls)
electrons : 0.22s CPU 0.23s WALL ( 1 calls)
init_run : 0.00s CPU 0.01s WALL ( 1 calls)
electrons : 0.20s CPU 0.33s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.22s CPU 0.23s WALL ( 1 calls)
c_bands : 0.20s CPU 0.32s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
cegterg : 0.20s CPU 0.21s WALL ( 29 calls)
cegterg : 0.19s CPU 0.31s WALL ( 29 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.13s CPU 0.14s WALL ( 424 calls)
g_psi : 0.00s CPU 0.00s WALL ( 367 calls)
cdiaghg : 0.04s CPU 0.05s WALL ( 395 calls)
h_psi : 0.08s CPU 0.12s WALL ( 426 calls)
g_psi : 0.00s CPU 0.00s WALL ( 369 calls)
cdiaghg : 0.06s CPU 0.13s WALL ( 397 calls)
Called by h_psi:
h_psi:pot : 0.13s CPU 0.14s WALL ( 424 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 424 calls)
vloc_psi : 0.12s CPU 0.13s WALL ( 424 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 424 calls)
h_psi:pot : 0.08s CPU 0.12s WALL ( 426 calls)
h_psi:calbec : 0.00s CPU 0.02s WALL ( 426 calls)
vloc_psi : 0.08s CPU 0.09s WALL ( 426 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 426 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 424 calls)
calbec : 0.00s CPU 0.02s WALL ( 426 calls)
fft : 0.00s CPU 0.00s WALL ( 3 calls)
fftw : 0.12s CPU 0.12s WALL ( 4394 calls)
fftw : 0.07s CPU 0.08s WALL ( 4358 calls)
davcio : 0.00s CPU 0.00s WALL ( 28 calls)
Parallel routines
fft_scatter : 0.00s CPU 0.01s WALL ( 4397 calls)
fft_scatter : 0.02s CPU 0.05s WALL ( 4361 calls)
PWSCF : 0.49s CPU 0.51s WALL
PWSCF : 0.59s CPU 0.89s WALL
This run was terminated on: 15:26: 0 21Sep2016
This run was terminated on: 13:23:19 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

226
PW/examples/example01/reference/al.scf.cg.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 15:26:10
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:28
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -37,9 +26,11 @@
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 30 30 10 216 216 45
Max 31 31 11 218 218 46
Sum 121 121 43 869 869 181
@ -73,7 +64,7 @@
PseudoPot. # 1 for Al read from file:
/home/pietro/trunk/espresso/pseudo/Al.pz-vbc.UPF
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
@ -158,7 +149,9 @@
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 1.16Mb
Estimated max dynamical RAM per process > 0.29Mb
Estimated total allocated dynamical RAM > 1.17Mb
Initial potential from superposition of free atoms
@ -167,13 +160,13 @@
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 4.7 Mb
per-process dynamical memory: 3.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 15.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 5.2
ethr = 1.00E-02, avg # of iterations = 5.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
@ -183,40 +176,39 @@
total cpu time spent up to now is 0.3 secs
total energy = -4.18720357 Ry
Harris-Foulkes estimate = -4.18800368 Ry
estimated scf accuracy < 0.00587188 Ry
total energy = -4.18720653 Ry
Harris-Foulkes estimate = -4.18800905 Ry
estimated scf accuracy < 0.00587916 Ry
iteration # 2 ecut= 15.00 Ry beta=0.70
CG style diagonalization
ethr = 1.96E-04, avg # of iterations = 3.0
total cpu time spent up to now is 0.4 secs
total cpu time spent up to now is 0.3 secs
total energy = -4.18725300 Ry
Harris-Foulkes estimate = -4.18728532 Ry
estimated scf accuracy < 0.00045528 Ry
total energy = -4.18725307 Ry
Harris-Foulkes estimate = -4.18728492 Ry
estimated scf accuracy < 0.00045349 Ry
iteration # 3 ecut= 15.00 Ry beta=0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 1.52E-05, avg # of iterations = 3.3
ethr = 1.51E-05, avg # of iterations = 3.1
total cpu time spent up to now is 0.5 secs
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0625 0.0625 0.0625 ( 113 PWs) bands (ev):
-3.0799 19.3077 20.7686 20.7691 23.1349 23.2106
-3.0799 19.3075 20.7686 20.7689 23.1348 23.1992
k = 0.0625 0.0625 0.1875 ( 111 PWs) bands (ev):
-2.7827 17.6258 19.1892 20.2774 22.4681 24.4751
-2.7827 17.6258 19.1892 20.2775 22.4679 24.4756
k = 0.0625 0.0625 0.3125 ( 106 PWs) bands (ev):
-2.1902 16.0984 17.7532 18.9163 21.4302 21.8087
-2.1902 16.0983 17.7532 18.9160 21.4298 21.8088
k = 0.0625 0.0625 0.4375 ( 103 PWs) bands (ev):
@ -224,7 +216,7 @@
k = 0.0625 0.0625 0.5625 ( 103 PWs) bands (ev):
-0.1500 13.7344 15.2343 15.5866 16.6091 19.8031
-0.1500 13.7344 15.2343 15.5866 16.6092 19.8031
k = 0.0625 0.0625 0.6875 ( 105 PWs) bands (ev):
@ -232,35 +224,35 @@
k = 0.0625 0.0625 0.8125 ( 105 PWs) bands (ev):
2.9581 9.6946 12.4277 14.3844 15.2583 18.6076
2.9581 9.6946 12.4277 14.3844 15.2583 18.6077
k = 0.0625 0.0625 0.9375 ( 103 PWs) bands (ev):
4.8009 7.3728 12.1586 14.1469 14.9892 18.3586
4.8009 7.3727 12.1586 14.1469 14.9892 18.3585
k = 0.0625 0.1875 0.1875 ( 108 PWs) bands (ev):
-2.4860 15.9029 18.1433 21.3065 23.3542 23.7852
-2.4860 15.9029 18.1434 21.3065 23.3526 23.7854
k = 0.0625 0.1875 0.3125 ( 104 PWs) bands (ev):
-1.8951 14.3532 16.7499 20.7073 21.6900 23.3082
-1.8951 14.3532 16.7499 20.7072 21.6903 23.3068
k = 0.0625 0.1875 0.4375 ( 103 PWs) bands (ev):
-1.0179 13.0416 15.5182 18.6011 19.5711 22.3332
-1.0179 13.0416 15.5182 18.6011 19.5715 22.3335
k = 0.0625 0.1875 0.5625 ( 102 PWs) bands (ev):
0.1388 11.9819 14.4666 15.6002 18.5654 21.5048
0.1388 11.9819 14.4666 15.6002 18.5654 21.5052
k = 0.0625 0.1875 0.6875 ( 102 PWs) bands (ev):
1.5641 11.1704 12.5879 13.8689 17.7882 20.8343
1.5641 11.1704 12.5879 13.8689 17.7883 20.8345
k = 0.0625 0.1875 0.8125 ( 104 PWs) bands (ev):
3.2366 9.9113 10.7193 13.3151 17.2630 20.3726
3.2366 9.9113 10.7193 13.3151 17.2629 20.3725
k = 0.0625 0.1875 0.9375 ( 104 PWs) bands (ev):
@ -268,67 +260,67 @@
k = 0.0625 0.3125 0.3125 ( 104 PWs) bands (ev):
-1.3100 12.7878 15.3547 21.4117 22.4620 23.4833
-1.3100 12.7878 15.3547 21.4115 22.4624 23.4854
k = 0.0625 0.3125 0.4375 ( 101 PWs) bands (ev):
-0.4382 11.4704 14.1065 19.0233 21.9959 23.4265
-0.4382 11.4704 14.1064 19.0233 21.9963 23.4256
k = 0.0625 0.3125 0.5625 ( 103 PWs) bands (ev):
0.7106 10.4079 13.0602 16.0835 21.1134 23.5044
0.7106 10.4079 13.0602 16.0835 21.1141 23.5050
k = 0.0625 0.3125 0.6875 ( 104 PWs) bands (ev):
2.1275 9.6064 12.1738 13.3550 20.3731 23.0356
2.1275 9.6064 12.1738 13.3549 20.3731 23.0371
k = 0.0625 0.3125 0.8125 ( 103 PWs) bands (ev):
3.7898 9.0569 10.4577 11.9430 19.8656 22.6358
3.7898 9.0569 10.4576 11.9430 19.8654 22.6355
k = 0.0625 0.3125 0.9375 ( 104 PWs) bands (ev):
5.6027 8.1189 8.8987 11.6128 19.6077 22.4240
5.6026 8.1189 8.8987 11.6128 19.6077 22.4242
k = 0.0625 0.4375 0.4375 ( 98 PWs) bands (ev):
0.4258 10.1489 12.8399 19.0288 21.0991 24.0186
0.4258 10.1489 12.8399 19.0291 21.0993 24.0195
k = 0.0625 0.4375 0.5625 ( 101 PWs) bands (ev):
1.5646 9.0859 11.7852 16.7673 21.3158 23.8775
1.5646 9.0859 11.7852 16.7673 21.3157 23.8774
k = 0.0625 0.4375 0.6875 ( 104 PWs) bands (ev):
2.9671 8.2848 10.9629 14.0393 22.3898 23.2861
2.9671 8.2848 10.9629 14.0393 22.3897 23.2847
k = 0.0625 0.4375 0.8125 ( 105 PWs) bands (ev):
4.6116 7.7492 10.3043 11.5745 22.6883 23.8325
4.6116 7.7492 10.3043 11.5745 22.6880 23.8332
k = 0.0625 0.4375 0.9375 ( 105 PWs) bands (ev):
6.3928 7.4658 8.9446 10.4209 22.4675 24.6853
6.3928 7.4658 8.9446 10.4209 22.4677 24.6834
k = 0.0625 0.5625 0.5625 ( 103 PWs) bands (ev):
2.6901 8.0223 10.7231 17.0674 19.0228 26.0929
2.6901 8.0223 10.7231 17.0674 19.0228 26.0922
k = 0.0625 0.5625 0.6875 ( 103 PWs) bands (ev):
4.0752 7.2232 9.9080 14.9931 19.5276 26.1795
4.0752 7.2232 9.9080 14.9931 19.5275 26.1784
k = 0.0625 0.5625 0.8125 ( 105 PWs) bands (ev):
5.6857 6.6994 9.3428 12.5059 20.9133 25.7074
5.6857 6.6994 9.3428 12.5059 20.9135 25.7093
k = 0.0625 0.6875 0.6875 ( 101 PWs) bands (ev):
5.4261 6.4363 9.0994 15.6024 17.3699 26.6299
5.4260 6.4363 9.0994 15.6024 17.3699 26.6313
k = 0.0625 0.6875 0.8125 ( 104 PWs) bands (ev):
5.8605 7.0396 8.5731 13.7265 18.1484 24.3656
5.8605 7.0396 8.5731 13.7265 18.1484 24.3655
k = 0.0625 0.8125 0.8125 ( 102 PWs) bands (ev):
@ -336,23 +328,23 @@
k = 0.1875 0.1875 0.1875 ( 107 PWs) bands (ev):
-2.1901 14.2077 19.7037 19.7038 23.0947 24.4170
-2.1901 14.2077 19.7037 19.7038 23.0943 24.4186
k = 0.1875 0.1875 0.3125 ( 103 PWs) bands (ev):
-1.6022 12.6561 18.2578 19.6998 21.8869 24.1378
-1.6022 12.6561 18.2578 19.6998 21.8871 24.1380
k = 0.1875 0.1875 0.4375 ( 105 PWs) bands (ev):
-0.7295 11.3377 17.0420 18.5894 18.9494 24.1622
-0.7295 11.3377 17.0420 18.5895 18.9494 24.1625
k = 0.1875 0.1875 0.5625 ( 104 PWs) bands (ev):
0.4235 10.2730 15.7513 16.0744 17.7754 23.3714
0.4235 10.2730 15.7513 16.0744 17.7755 23.3715
k = 0.1875 0.1875 0.6875 ( 105 PWs) bands (ev):
1.8454 9.4651 12.9089 15.3509 16.9732 22.7224
1.8454 9.4651 12.9088 15.3509 16.9731 22.7223
k = 0.1875 0.1875 0.8125 ( 104 PWs) bands (ev):
@ -360,171 +352,171 @@
k = 0.1875 0.3125 0.3125 ( 102 PWs) bands (ev):
-1.0183 11.0928 17.3992 20.7072 21.7720 23.2802
-1.0183 11.0928 17.3992 20.7072 21.7724 23.2802
k = 0.1875 0.3125 0.4375 ( 103 PWs) bands (ev):
-0.1505 9.7666 16.2018 19.2543 20.4578 23.5595
-0.1506 9.7665 16.2018 19.2543 20.4577 23.5593
k = 0.1875 0.3125 0.5625 ( 106 PWs) bands (ev):
0.9941 8.6943 15.1663 16.3379 19.6301 24.4287
0.9941 8.6943 15.1663 16.3379 19.6300 24.4258
k = 0.1875 0.3125 0.6875 ( 103 PWs) bands (ev):
2.4085 7.8865 13.3829 14.5388 18.9091 24.8583
2.4085 7.8864 13.3829 14.5388 18.9090 24.8577
k = 0.1875 0.3125 0.8125 ( 104 PWs) bands (ev):
4.0638 7.3414 10.8134 13.9891 18.4047 24.5585
4.0637 7.3414 10.8134 13.9891 18.4047 24.5587
k = 0.1875 0.4375 0.4375 ( 101 PWs) bands (ev):
0.7106 8.4335 14.9984 19.2758 21.2454 22.2836
0.7106 8.4334 14.9984 19.2758 21.2447 22.2835
k = 0.1875 0.4375 0.5625 ( 103 PWs) bands (ev):
1.8458 7.3549 13.9711 17.0143 21.4664 22.2908
1.8458 7.3549 13.9711 17.0143 21.4660 22.2908
k = 0.1875 0.4375 0.6875 ( 101 PWs) bands (ev):
3.2459 6.5440 13.1253 14.3432 21.5714 22.7627
3.2459 6.5439 13.1252 14.3432 21.5714 22.7621
k = 0.1875 0.4375 0.8125 ( 103 PWs) bands (ev):
4.8731 6.0140 11.5321 12.8293 21.1470 24.1571
4.8731 6.0140 11.5321 12.8293 21.1471 24.1576
k = 0.1875 0.5625 0.5625 ( 103 PWs) bands (ev):
2.9682 6.2742 12.9434 17.3101 19.2578 24.3076
2.9682 6.2741 12.9433 17.3101 19.2578 24.3073
k = 0.1875 0.5625 0.6875 ( 103 PWs) bands (ev):
4.3400 5.4702 12.1435 15.2501 19.7667 24.5021
4.3400 5.4702 12.1435 15.2501 19.7669 24.5027
k = 0.1875 0.6875 0.6875 ( 101 PWs) bands (ev):
4.6026 5.7549 11.3580 15.8451 17.6334 26.7368
4.6026 5.7549 11.3580 15.8451 17.6334 26.7605
k = 0.3125 0.3125 0.3125 ( 98 PWs) bands (ev):
-0.4381 9.5216 19.2618 19.2618 22.2497 22.2492
-0.4381 9.5215 19.2618 19.2618 22.2492 22.2491
k = 0.3125 0.3125 0.4375 ( 103 PWs) bands (ev):
0.4236 8.1830 18.0352 19.5099 19.7049 22.9979
0.4236 8.1830 18.0352 19.5085 19.7045 22.9999
k = 0.3125 0.3125 0.5625 ( 104 PWs) bands (ev):
1.5633 7.1005 16.7599 17.0581 18.8534 24.0164
1.5633 7.1005 16.7599 17.0580 18.8535 24.0151
k = 0.3125 0.3125 0.6875 ( 105 PWs) bands (ev):
2.9662 6.2849 13.9560 16.3264 18.1466 25.2907
2.9662 6.2849 13.9560 16.3264 18.1467 25.2901
k = 0.3125 0.4375 0.4375 ( 103 PWs) bands (ev):
1.2790 6.8356 17.4111 19.7704 20.7819 21.3527
1.2790 6.8355 17.4111 19.7704 20.7826 21.3533
k = 0.3125 0.4375 0.5625 ( 103 PWs) bands (ev):
2.4087 5.7457 16.4379 17.5059 20.7545 21.8470
2.4087 5.7457 16.4378 17.5059 20.7540 21.8474
k = 0.3125 0.4375 0.6875 ( 103 PWs) bands (ev):
3.7925 4.9319 14.6888 15.7812 20.2152 23.0298
3.7925 4.9319 14.6888 15.7812 20.2150 23.0303
k = 0.3125 0.5625 0.5625 ( 105 PWs) bands (ev):
3.5176 4.6554 15.4924 17.7989 19.6747 22.7876
3.5176 4.6554 15.4924 17.7989 19.6742 22.7885
k = 0.4375 0.4375 0.4375 ( 105 PWs) bands (ev):
2.1276 5.4734 19.5273 19.5274 20.5236 20.5237
2.1276 5.4734 19.5273 19.5273 20.5236 20.5236
k = 0.4375 0.4375 0.5625 ( 106 PWs) bands (ev):
3.2420 4.3786 18.1677 18.5361 20.0806 21.5260
3.2420 4.3786 18.1677 18.5362 20.0809 21.5262
the Fermi energy is 8.2612 ev
! total energy = -4.18725738 Ry
Harris-Foulkes estimate = -4.18725730 Ry
estimated scf accuracy < 0.00000039 Ry
Harris-Foulkes estimate = -4.18725729 Ry
estimated scf accuracy < 0.00000040 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.93900542 Ry
hartree contribution = 0.00981358 Ry
xc contribution = -1.63461870 Ry
one-electron contribution = 2.93900536 Ry
hartree contribution = 0.00981355 Ry
xc contribution = -1.63461863 Ry
ewald contribution = -5.50183453 Ry
smearing contrib. (-TS) = 0.00037685 Ry
smearing contrib. (-TS) = 0.00037687 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -17.51
-0.00011906 0.00000000 0.00000000 -17.51 0.00 0.00
0.00000000 -0.00011906 -0.00000000 0.00 -17.51 -0.00
0.00000000 -0.00000000 -0.00011906 0.00 -0.00 -17.51
total stress (Ry/bohr**3) (kbar) P= -17.52
-0.00011912 -0.00000000 -0.00000000 -17.52 -0.00 -0.00
-0.00000000 -0.00011912 0.00000000 -0.00 -17.52 0.00
-0.00000000 0.00000000 -0.00011912 -0.00 0.00 -17.52
Writing output data file al.save
init_run : 0.04s CPU 0.04s WALL ( 1 calls)
electrons : 0.40s CPU 0.44s WALL ( 1 calls)
init_run : 0.01s CPU 0.03s WALL ( 1 calls)
electrons : 0.29s CPU 0.36s WALL ( 1 calls)
forces : 0.00s CPU 0.00s WALL ( 1 calls)
stress : 0.02s CPU 0.02s WALL ( 1 calls)
stress : 0.01s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
wfcinit : 0.01s CPU 0.02s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.34s CPU 0.39s WALL ( 4 calls)
sum_band : 0.05s CPU 0.05s WALL ( 4 calls)
c_bands : 0.26s CPU 0.33s WALL ( 4 calls)
sum_band : 0.03s CPU 0.02s WALL ( 4 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.01s WALL ( 660 calls)
ccgdiagg : 0.29s CPU 0.33s WALL ( 240 calls)
wfcrot : 0.08s CPU 0.07s WALL ( 180 calls)
init_us_2 : 0.01s CPU 0.01s WALL ( 660 calls)
ccgdiagg : 0.24s CPU 0.29s WALL ( 240 calls)
wfcrot : 0.03s CPU 0.04s WALL ( 180 calls)
Called by sum_band:
Called by *cgdiagg:
h_psi : 0.32s CPU 0.35s WALL ( 4665 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 180 calls)
h_psi : 0.16s CPU 0.21s WALL ( 4594 calls)
cdiaghg : 0.00s CPU 0.01s WALL ( 180 calls)
Called by h_psi:
h_psi:pot : 0.32s CPU 0.34s WALL ( 4665 calls)
h_psi:calbec : 0.02s CPU 0.01s WALL ( 4665 calls)
vloc_psi : 0.28s CPU 0.32s WALL ( 4665 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 4665 calls)
h_1psi : 0.25s CPU 0.30s WALL ( 4485 calls)
h_psi:pot : 0.16s CPU 0.20s WALL ( 4594 calls)
h_psi:calbec : 0.02s CPU 0.03s WALL ( 4594 calls)
vloc_psi : 0.11s CPU 0.16s WALL ( 4594 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 4594 calls)
h_1psi : 0.14s CPU 0.19s WALL ( 4414 calls)
General routines
calbec : 0.03s CPU 0.01s WALL ( 9450 calls)
calbec : 0.03s CPU 0.04s WALL ( 9308 calls)
fft : 0.00s CPU 0.00s WALL ( 22 calls)
fftw : 0.30s CPU 0.32s WALL ( 12570 calls)
fftw : 0.11s CPU 0.14s WALL ( 12428 calls)
davcio : 0.00s CPU 0.00s WALL ( 60 calls)
Parallel routines
fft_scatter : 0.01s CPU 0.02s WALL ( 12592 calls)
fft_scatter : 0.04s CPU 0.05s WALL ( 12450 calls)
PWSCF : 0.55s CPU 0.59s WALL
PWSCF : 0.50s CPU 0.58s WALL
This run was terminated on: 15:26:10 21Sep2016
This run was terminated on: 13:23:29 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

179
PW/examples/example01/reference/al.scf.david.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 15:25:59
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:17
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -37,9 +26,11 @@
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 30 30 10 216 216 45
Max 31 31 11 218 218 46
Sum 121 121 43 869 869 181
@ -73,7 +64,7 @@
PseudoPot. # 1 for Al read from file:
/home/pietro/trunk/espresso/pseudo/Al.pz-vbc.UPF
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
@ -158,7 +149,9 @@
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 1.22Mb
Estimated max dynamical RAM per process > 0.32Mb
Estimated total allocated dynamical RAM > 1.27Mb
Initial potential from superposition of free atoms
@ -167,13 +160,13 @@
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 4.7 Mb
per-process dynamical memory: 3.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
ethr = 1.00E-02, avg # of iterations = 4.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
@ -183,43 +176,43 @@
total cpu time spent up to now is 0.3 secs
total energy = -4.18725889 Ry
Harris-Foulkes estimate = -4.18807154 Ry
estimated scf accuracy < 0.00587673 Ry
total energy = -4.18725894 Ry
Harris-Foulkes estimate = -4.18807159 Ry
estimated scf accuracy < 0.00587690 Ry
iteration # 2 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.96E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total cpu time spent up to now is 0.4 secs
total energy = -4.18725454 Ry
Harris-Foulkes estimate = -4.18728398 Ry
estimated scf accuracy < 0.00045531 Ry
Harris-Foulkes estimate = -4.18728399 Ry
estimated scf accuracy < 0.00045528 Ry
iteration # 3 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.52E-05, avg # of iterations = 1.4
total cpu time spent up to now is 0.4 secs
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.0625 0.0625 0.0625 ( 113 PWs) bands (ev):
-3.0799 19.3074 20.7686 20.7690 23.1343 23.1471
-3.0799 19.3074 20.7685 20.7685 23.1338 23.1338
k = 0.0625 0.0625 0.1875 ( 111 PWs) bands (ev):
-2.7827 17.6258 19.1892 20.2771 22.4673 24.4738
-2.7827 17.6258 19.1892 20.2770 22.4670 24.4737
k = 0.0625 0.0625 0.3125 ( 106 PWs) bands (ev):
-2.1902 16.0983 17.7532 18.9161 21.4294 21.8085
-2.1902 16.0983 17.7532 18.9160 21.4294 21.8088
k = 0.0625 0.0625 0.4375 ( 103 PWs) bands (ev):
-1.3094 14.7950 16.5526 17.6159 18.3710 20.6641
-1.3094 14.7950 16.5526 17.6159 18.3710 20.6640
k = 0.0625 0.0625 0.5625 ( 103 PWs) bands (ev):
@ -239,15 +232,15 @@
k = 0.0625 0.1875 0.1875 ( 108 PWs) bands (ev):
-2.4860 15.9029 18.1433 21.3062 23.3521 23.7853
-2.4860 15.9029 18.1433 21.3063 23.3526 23.7861
k = 0.0625 0.1875 0.3125 ( 104 PWs) bands (ev):
-1.8951 14.3532 16.7499 20.7071 21.6901 23.3063
-1.8951 14.3532 16.7499 20.7070 21.6902 23.3075
k = 0.0625 0.1875 0.4375 ( 103 PWs) bands (ev):
-1.0179 13.0416 15.5182 18.6011 19.5711 22.3330
-1.0179 13.0416 15.5182 18.6011 19.5712 22.3333
k = 0.0625 0.1875 0.5625 ( 102 PWs) bands (ev):
@ -259,7 +252,7 @@
k = 0.0625 0.1875 0.8125 ( 104 PWs) bands (ev):
3.2366 9.9113 10.7193 13.3151 17.2629 20.3725
3.2366 9.9113 10.7193 13.3151 17.2629 20.3726
k = 0.0625 0.1875 0.9375 ( 104 PWs) bands (ev):
@ -267,19 +260,19 @@
k = 0.0625 0.3125 0.3125 ( 104 PWs) bands (ev):
-1.3100 12.7878 15.3547 21.4109 22.4618 23.4831
-1.3100 12.7878 15.3547 21.4109 22.4619 23.4837
k = 0.0625 0.3125 0.4375 ( 101 PWs) bands (ev):
-0.4382 11.4704 14.1065 19.0232 21.9957 23.4255
-0.4382 11.4704 14.1065 19.0232 21.9957 23.4256
k = 0.0625 0.3125 0.5625 ( 103 PWs) bands (ev):
0.7106 10.4079 13.0602 16.0835 21.1128 23.5043
0.7106 10.4079 13.0602 16.0835 21.1128 23.5045
k = 0.0625 0.3125 0.6875 ( 104 PWs) bands (ev):
2.1275 9.6064 12.1738 13.3550 20.3731 23.0356
2.1275 9.6064 12.1738 13.3550 20.3731 23.0355
k = 0.0625 0.3125 0.8125 ( 103 PWs) bands (ev):
@ -295,7 +288,7 @@
k = 0.0625 0.4375 0.5625 ( 101 PWs) bands (ev):
1.5646 9.0859 11.7852 16.7673 21.3155 23.8774
1.5646 9.0859 11.7852 16.7673 21.3155 23.8773
k = 0.0625 0.4375 0.6875 ( 104 PWs) bands (ev):
@ -303,27 +296,27 @@
k = 0.0625 0.4375 0.8125 ( 105 PWs) bands (ev):
4.6116 7.7492 10.3043 11.5745 22.6875 23.8325
4.6116 7.7492 10.3043 11.5745 22.6874 23.8325
k = 0.0625 0.4375 0.9375 ( 105 PWs) bands (ev):
6.3928 7.4658 8.9446 10.4210 22.4674 24.6836
6.3928 7.4658 8.9446 10.4210 22.4673 24.6834
k = 0.0625 0.5625 0.5625 ( 103 PWs) bands (ev):
2.6901 8.0223 10.7231 17.0674 19.0228 26.0921
2.6901 8.0223 10.7231 17.0674 19.0228 26.0922
k = 0.0625 0.5625 0.6875 ( 103 PWs) bands (ev):
4.0752 7.2232 9.9080 14.9931 19.5276 26.1782
4.0752 7.2232 9.9080 14.9931 19.5276 26.1774
k = 0.0625 0.5625 0.8125 ( 105 PWs) bands (ev):
5.6857 6.6995 9.3428 12.5059 20.9132 25.7068
5.6857 6.6995 9.3428 12.5059 20.9132 25.7086
k = 0.0625 0.6875 0.6875 ( 101 PWs) bands (ev):
5.4261 6.4363 9.0994 15.6025 17.3699 26.6306
5.4261 6.4363 9.0994 15.6025 17.3699 26.6310
k = 0.0625 0.6875 0.8125 ( 104 PWs) bands (ev):
@ -335,19 +328,19 @@
k = 0.1875 0.1875 0.1875 ( 107 PWs) bands (ev):
-2.1901 14.2077 19.7033 19.7034 23.0949 24.4169
-2.1901 14.2077 19.7033 19.7033 23.0958 24.4168
k = 0.1875 0.1875 0.3125 ( 103 PWs) bands (ev):
-1.6022 12.6561 18.2573 19.6998 21.8869 24.1377
-1.6022 12.6561 18.2573 19.6998 21.8870 24.1375
k = 0.1875 0.1875 0.4375 ( 105 PWs) bands (ev):
-0.7295 11.3378 17.0420 18.5895 18.9494 24.1620
-0.7295 11.3378 17.0420 18.5894 18.9494 24.1622
k = 0.1875 0.1875 0.5625 ( 104 PWs) bands (ev):
0.4235 10.2730 15.7513 16.0744 17.7753 23.3710
0.4235 10.2730 15.7513 16.0744 17.7753 23.3711
k = 0.1875 0.1875 0.6875 ( 105 PWs) bands (ev):
@ -355,11 +348,11 @@
k = 0.1875 0.1875 0.8125 ( 104 PWs) bands (ev):
3.5133 8.8963 10.3142 14.8697 16.4257 22.2719
3.5133 8.8963 10.3142 14.8697 16.4257 22.2720
k = 0.1875 0.3125 0.3125 ( 102 PWs) bands (ev):
-1.0183 11.0929 17.3992 20.7072 21.7718 23.2789
-1.0183 11.0929 17.3992 20.7073 21.7719 23.2798
k = 0.1875 0.3125 0.4375 ( 103 PWs) bands (ev):
@ -367,11 +360,11 @@
k = 0.1875 0.3125 0.5625 ( 106 PWs) bands (ev):
0.9941 8.6943 15.1663 16.3379 19.6300 24.4255
0.9941 8.6943 15.1663 16.3379 19.6300 24.4259
k = 0.1875 0.3125 0.6875 ( 103 PWs) bands (ev):
2.4085 7.8865 13.3829 14.5389 18.9090 24.8580
2.4085 7.8865 13.3829 14.5389 18.9090 24.8573
k = 0.1875 0.3125 0.8125 ( 104 PWs) bands (ev):
@ -383,7 +376,7 @@
k = 0.1875 0.4375 0.5625 ( 103 PWs) bands (ev):
1.8458 7.3549 13.9711 17.0143 21.4660 22.2908
1.8458 7.3549 13.9711 17.0143 21.4660 22.2907
k = 0.1875 0.4375 0.6875 ( 101 PWs) bands (ev):
@ -391,27 +384,27 @@
k = 0.1875 0.4375 0.8125 ( 103 PWs) bands (ev):
4.8731 6.0141 11.5321 12.8294 21.1470 24.1570
4.8731 6.0141 11.5321 12.8294 21.1470 24.1571
k = 0.1875 0.5625 0.5625 ( 103 PWs) bands (ev):
2.9682 6.2742 12.9433 17.3100 19.2578 24.3073
2.9682 6.2742 12.9433 17.3100 19.2578 24.3072
k = 0.1875 0.5625 0.6875 ( 103 PWs) bands (ev):
4.3400 5.4702 12.1435 15.2501 19.7667 24.5020
4.3400 5.4702 12.1435 15.2501 19.7667 24.5021
k = 0.1875 0.6875 0.6875 ( 101 PWs) bands (ev):
4.6026 5.7549 11.3580 15.8451 17.6333 26.7925
4.6026 5.7549 11.3580 15.8451 17.6333 26.7387
k = 0.3125 0.3125 0.3125 ( 98 PWs) bands (ev):
-0.4381 9.5216 19.2619 19.2619 22.2491 22.2494
-0.4381 9.5216 19.2619 19.2619 22.2491 22.2491
k = 0.3125 0.3125 0.4375 ( 103 PWs) bands (ev):
0.4236 8.1830 18.0352 19.5085 19.7045 22.9992
0.4236 8.1830 18.0352 19.5085 19.7045 22.9993
k = 0.3125 0.3125 0.5625 ( 104 PWs) bands (ev):
@ -419,7 +412,7 @@
k = 0.3125 0.3125 0.6875 ( 105 PWs) bands (ev):
2.9662 6.2849 13.9560 16.3264 18.1466 25.2902
2.9662 6.2849 13.9560 16.3264 18.1466 25.2901
k = 0.3125 0.4375 0.4375 ( 103 PWs) bands (ev):
@ -427,7 +420,7 @@
k = 0.3125 0.4375 0.5625 ( 103 PWs) bands (ev):
2.4087 5.7457 16.4378 17.5059 20.7539 21.8471
2.4087 5.7457 16.4378 17.5059 20.7539 21.8470
k = 0.3125 0.4375 0.6875 ( 103 PWs) bands (ev):
@ -439,11 +432,11 @@
k = 0.4375 0.4375 0.4375 ( 105 PWs) bands (ev):
2.1276 5.4734 19.5273 19.5273 20.5236 20.5236
2.1276 5.4734 19.5273 19.5274 20.5236 20.5239
k = 0.4375 0.4375 0.5625 ( 106 PWs) bands (ev):
3.2420 4.3786 18.1676 18.5361 20.0803 21.5256
3.2420 4.3786 18.1677 18.5361 20.0806 21.5257
the Fermi energy is 8.2612 ev
@ -453,76 +446,76 @@
The total energy is the sum of the following terms:
one-electron contribution = 2.93900603 Ry
hartree contribution = 0.00981109 Ry
xc contribution = -1.63461694 Ry
one-electron contribution = 2.93900604 Ry
hartree contribution = 0.00981110 Ry
xc contribution = -1.63461696 Ry
ewald contribution = -5.50183453 Ry
smearing contrib. (-TS) = 0.00037690 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -17.45
-0.00011863 -0.00000000 -0.00000000 -17.45 -0.00 -0.00
-0.00000000 -0.00011863 0.00000000 -0.00 -17.45 0.00
-0.00000000 0.00000000 -0.00011863 -0.00 0.00 -17.45
-0.00011864 0.00000000 -0.00000000 -17.45 0.00 -0.00
0.00000000 -0.00011864 0.00000000 0.00 -17.45 0.00
-0.00000000 0.00000000 -0.00011864 -0.00 0.00 -17.45
Writing output data file al.save
init_run : 0.04s CPU 0.04s WALL ( 1 calls)
electrons : 0.34s CPU 0.34s WALL ( 1 calls)
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
electrons : 0.24s CPU 0.42s WALL ( 1 calls)
forces : 0.00s CPU 0.00s WALL ( 1 calls)
stress : 0.02s CPU 0.02s WALL ( 1 calls)
stress : 0.01s CPU 0.02s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.29s CPU 0.29s WALL ( 4 calls)
sum_band : 0.05s CPU 0.05s WALL ( 4 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls)
c_bands : 0.21s CPU 0.35s WALL ( 4 calls)
sum_band : 0.02s CPU 0.05s WALL ( 4 calls)
v_of_rho : 0.00s CPU 0.01s WALL ( 4 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 660 calls)
cegterg : 0.29s CPU 0.29s WALL ( 240 calls)
init_us_2 : 0.01s CPU 0.01s WALL ( 660 calls)
cegterg : 0.20s CPU 0.33s WALL ( 240 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.22s CPU 0.24s WALL ( 778 calls)
g_psi : 0.00s CPU 0.00s WALL ( 478 calls)
cdiaghg : 0.06s CPU 0.04s WALL ( 658 calls)
h_psi : 0.11s CPU 0.15s WALL ( 775 calls)
g_psi : 0.00s CPU 0.00s WALL ( 475 calls)
cdiaghg : 0.05s CPU 0.10s WALL ( 655 calls)
Called by h_psi:
h_psi:pot : 0.22s CPU 0.24s WALL ( 778 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 778 calls)
vloc_psi : 0.21s CPU 0.23s WALL ( 778 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 778 calls)
h_psi:pot : 0.10s CPU 0.15s WALL ( 775 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 775 calls)
vloc_psi : 0.08s CPU 0.13s WALL ( 775 calls)
add_vuspsi : 0.01s CPU 0.00s WALL ( 775 calls)
General routines
calbec : 0.00s CPU 0.01s WALL ( 1078 calls)
calbec : 0.02s CPU 0.02s WALL ( 1075 calls)
fft : 0.00s CPU 0.00s WALL ( 22 calls)
fftw : 0.22s CPU 0.24s WALL ( 9500 calls)
fftw : 0.09s CPU 0.15s WALL ( 9492 calls)
davcio : 0.00s CPU 0.00s WALL ( 60 calls)
Parallel routines
fft_scatter : 0.01s CPU 0.02s WALL ( 9522 calls)
fft_scatter : 0.03s CPU 0.08s WALL ( 9514 calls)
PWSCF : 0.49s CPU 0.50s WALL
PWSCF : 0.45s CPU 0.67s WALL
This run was terminated on: 15:25:59 21Sep2016
This run was terminated on: 13:23:18 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

131
PW/examples/example01/reference/cu.band.cg.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 15:26:13
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:31
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -34,7 +23,7 @@
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
/home/pietro/trunk/espresso/tempdir/cu.save/
/home/pietro/espresso-svn/tempdir/cu.save/
file Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized
@ -42,9 +31,11 @@
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 37 15 1683 309 82
Max 119 38 16 1684 312 83
Sum 475 151 61 6735 1243 331
@ -75,7 +66,7 @@
PseudoPot. # 1 for Cu read from file:
/home/pietro/trunk/espresso/pseudo//Cu.pz-d-rrkjus.UPF
/home/pietro/espresso-svn/pseudo/Cu.pz-d-rrkjus.UPF
MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7
Pseudo is Ultrasoft, Zval = 11.0
Generated by new atomic code, or converted to UPF format
@ -133,182 +124,184 @@
Smooth grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 2.17Mb
Estimated max dynamical RAM per process > 0.56Mb
Estimated total allocated dynamical RAM > 2.22Mb
The potential is recalculated from file :
/home/pietro/trunk/espresso/tempdir/cu.save/charge-density.dat
/home/pietro/espresso-svn/tempdir/cu.save/charge-density.dat
Starting wfc are 6 randomized atomic wfcs + 2 random wfc
Band Structure Calculation
CG style diagonalization
ethr = 9.09E-09, avg # of iterations = 19.4
ethr = 9.09E-09, avg # of iterations = 19.0
total cpu time spent up to now is 1.0 secs
total cpu time spent up to now is 0.8 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9903 11.2081 11.2081 11.2081 12.0975 12.0975 38.8597 41.0135
4.9903 11.2080 11.2080 11.2080 12.0974 12.0974 38.8597 41.0135
k = 0.0000 0.0000 0.1000 ( 169 PWs) bands (ev):
5.1159 11.1696 11.2395 11.2395 12.0625 12.1118 38.3442 39.7394
5.1159 11.1695 11.2394 11.2394 12.0624 12.1117 38.3442 39.7394
k = 0.0000 0.0000 0.2000 ( 165 PWs) bands (ev):
5.4880 11.0585 11.3327 11.3327 11.9641 12.1535 37.3085 37.7409
5.4880 11.0584 11.3326 11.3326 11.9640 12.1534 37.3085 37.7409
k = 0.0000 0.0000 0.3000 ( 161 PWs) bands (ev):
6.0906 10.8872 11.4840 11.4840 11.8227 12.2185 35.7814 35.7814
6.0906 10.8871 11.4839 11.4839 11.8226 12.2184 35.7814 35.7814
k = 0.0000 0.0000 0.4000 ( 161 PWs) bands (ev):
6.8875 10.6740 11.6830 11.6859 11.6859 12.3008 33.9678 33.9678
6.8875 10.6739 11.6829 11.6858 11.6858 12.3007 33.9678 33.9678
k = 0.0000 0.0000 0.5000 ( 165 PWs) bands (ev):
7.7949 10.4412 11.6389 11.9265 11.9265 12.3925 32.3403 32.3403
7.7949 10.4411 11.6388 11.9264 11.9264 12.3924 32.3402 32.3402
k = 0.0000 0.0000 0.6000 ( 161 PWs) bands (ev):
8.6213 10.2122 11.8890 12.1879 12.1879 12.4848 30.7573 30.9307
8.6213 10.2122 11.8889 12.1878 12.1878 12.4847 30.7573 30.9307
k = 0.0000 0.0000 0.7000 ( 162 PWs) bands (ev):
9.1059 10.0089 12.4443 12.4443 12.5688 12.6864 27.8393 29.7730
9.1059 10.0088 12.4441 12.4441 12.5687 12.6864 27.8393 29.7730
k = 0.0000 0.0000 0.8000 ( 162 PWs) bands (ev):
9.2556 9.8496 12.6355 12.6642 12.6642 13.9747 25.1927 28.9048
9.2555 9.8495 12.6353 12.6640 12.6640 13.9747 25.1926 28.9048
k = 0.0000 0.0000 0.9000 ( 162 PWs) bands (ev):
9.2690 9.7483 12.6784 12.8141 12.8141 15.3583 23.0583 28.3640
9.2689 9.7482 12.6783 12.8140 12.8140 15.3582 23.0583 28.3640
k = 0.0000 0.0000 1.0000 ( 150 PWs) bands (ev):
9.2634 9.7138 12.6933 12.8678 12.8678 16.0646 22.1107 28.1800
9.2633 9.7137 12.6932 12.8677 12.8677 16.0646 22.1106 28.1800
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9903 11.2081 11.2081 11.2081 12.0975 12.0975 38.8597 41.0135
4.9903 11.2080 11.2080 11.2080 12.0974 12.0974 38.8597 41.0135
k = 0.0000 0.1000 0.1000 ( 169 PWs) bands (ev):
5.2406 11.1490 11.2542 11.2664 12.0534 12.1050 37.2043 38.2094
5.2406 11.1489 11.2541 11.2662 12.0533 12.1048 37.2043 38.2094
k = 0.0000 0.2000 0.2000 ( 163 PWs) bands (ev):
5.9707 10.9969 11.3773 11.3867 11.9419 12.1783 33.7498 34.5133
5.9707 10.9968 11.3771 11.3866 11.9418 12.1782 33.7498 34.5133
k = 0.0000 0.3000 0.3000 ( 160 PWs) bands (ev):
7.1064 10.8158 11.3734 11.5890 11.8152 12.4640 30.4022 31.1645
7.1064 10.8157 11.3733 11.5889 11.8151 12.4639 30.4022 31.1644
k = 0.0000 0.4000 0.4000 ( 154 PWs) bands (ev):
8.4628 10.6868 11.1964 11.7349 11.8361 13.0691 27.3487 28.3099
8.4628 10.6867 11.1963 11.7348 11.8360 13.0690 27.3487 28.3099
k = 0.0000 0.5000 0.5000 ( 164 PWs) bands (ev):
9.6292 10.6835 10.9008 11.7498 12.0994 14.2093 24.5979 26.0261
9.6292 10.6834 10.9007 11.7497 12.0993 14.2092 24.5979 26.0261
k = 0.0000 0.6000 0.6000 ( 166 PWs) bands (ev):
10.1564 10.5440 10.8611 11.8802 12.3509 16.1983 22.1413 24.3520
10.1563 10.5439 10.8610 11.8801 12.3508 16.1982 22.1413 24.3520
k = 0.0000 0.7000 0.7000 ( 170 PWs) bands (ev):
10.0461 10.2404 11.2455 12.1095 12.5671 18.9502 19.9758 23.2593
10.0460 10.2403 11.2454 12.1094 12.5670 18.9501 19.9757 23.2593
k = 0.0000 0.8000 0.8000 ( 170 PWs) bands (ev):
9.6808 9.9880 11.8244 12.3807 12.7313 18.1242 22.0049 22.8476
9.6807 9.9879 11.8243 12.3806 12.7312 18.1241 22.0049 22.8476
k = 0.0000 0.9000 0.9000 ( 162 PWs) bands (ev):
9.3790 9.7873 12.4945 12.6054 12.8332 16.6915 22.1944 25.8674
9.3789 9.7872 12.4944 12.6053 12.8331 16.6915 22.1944 25.8673
k = 0.0000 1.0000 1.0000 ( 150 PWs) bands (ev):
9.2634 9.7138 12.6933 12.8678 12.8678 16.0646 22.1107 28.1800
9.2633 9.7137 12.6932 12.8677 12.8677 16.0646 22.1106 28.1800
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9903 11.2081 11.2081 11.2081 12.0975 12.0975 38.8597 41.0135
4.9903 11.2080 11.2080 11.2080 12.0974 12.0974 38.8597 41.0135
k = 0.1000 0.1000 0.1000 ( 168 PWs) bands (ev):
5.3643 11.1310 11.2781 11.2781 12.0735 12.0735 35.6746 39.3795
5.3643 11.1309 11.2780 11.2780 12.0734 12.0734 35.6746 39.3795
k = 0.2000 0.2000 0.2000 ( 159 PWs) bands (ev):
6.4308 10.9804 11.3825 11.3825 12.0986 12.0986 30.1329 38.8261
6.4308 10.9803 11.3824 11.3824 12.0985 12.0985 30.1329 38.8261
k = 0.3000 0.3000 0.3000 ( 153 PWs) bands (ev):
7.9094 11.0715 11.3350 11.3350 12.3249 12.3249 25.0872 38.0383
7.9094 11.0714 11.3349 11.3349 12.3248 12.3248 25.0872 38.0350
k = 0.4000 0.4000 0.4000 ( 162 PWs) bands (ev):
8.9156 11.2231 11.2231 12.1733 12.5976 12.5976 20.8521 37.3026
8.9155 11.2230 11.2230 12.1733 12.5975 12.5975 20.8521 37.3026
k = 0.5000 0.5000 0.5000 ( 156 PWs) bands (ev):
9.1171 11.1736 11.1736 12.7130 12.7130 13.4641 18.6451 37.0206
9.1170 11.1735 11.1735 12.7129 12.7129 13.4641 18.6450 37.0206
Writing output data file cu.save
init_run : 0.35s CPU 0.35s WALL ( 1 calls)
electrons : 0.44s CPU 0.48s WALL ( 1 calls)
init_run : 0.14s CPU 0.17s WALL ( 1 calls)
electrons : 0.35s CPU 0.47s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.44s CPU 0.48s WALL ( 1 calls)
c_bands : 0.35s CPU 0.47s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
newd : 0.01s CPU 0.01s WALL ( 1 calls)
newd : 0.00s CPU 0.01s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
ccgdiagg : 0.40s CPU 0.42s WALL ( 67 calls)
wfcrot : 0.04s CPU 0.05s WALL ( 67 calls)
ccgdiagg : 0.32s CPU 0.43s WALL ( 65 calls)
wfcrot : 0.02s CPU 0.03s WALL ( 65 calls)
Called by sum_band:
Called by *cgdiagg:
h_psi : 0.30s CPU 0.35s WALL ( 4034 calls)
s_psi : 0.02s CPU 0.03s WALL ( 8001 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 67 calls)
h_psi : 0.19s CPU 0.24s WALL ( 3960 calls)
s_psi : 0.01s CPU 0.03s WALL ( 7855 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 65 calls)
Called by h_psi:
h_psi:pot : 0.30s CPU 0.35s WALL ( 4034 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 4034 calls)
vloc_psi : 0.24s CPU 0.30s WALL ( 4034 calls)
add_vuspsi : 0.03s CPU 0.02s WALL ( 4034 calls)
h_1psi : 0.31s CPU 0.34s WALL ( 3967 calls)
h_psi:pot : 0.18s CPU 0.23s WALL ( 3960 calls)
h_psi:calbec : 0.04s CPU 0.03s WALL ( 3960 calls)
vloc_psi : 0.13s CPU 0.17s WALL ( 3960 calls)
add_vuspsi : 0.00s CPU 0.02s WALL ( 3960 calls)
h_1psi : 0.19s CPU 0.25s WALL ( 3895 calls)
General routines
calbec : 0.04s CPU 0.04s WALL ( 8001 calls)
fft : 0.00s CPU 0.00s WALL ( 5 calls)
calbec : 0.04s CPU 0.05s WALL ( 7855 calls)
fft : 0.01s CPU 0.01s WALL ( 5 calls)
ffts : 0.00s CPU 0.00s WALL ( 1 calls)
fftw : 0.20s CPU 0.25s WALL ( 9006 calls)
fftw : 0.11s CPU 0.14s WALL ( 8830 calls)
interpolate : 0.00s CPU 0.00s WALL ( 1 calls)
davcio : 0.00s CPU 0.00s WALL ( 28 calls)
Parallel routines
fft_scatter : 0.01s CPU 0.02s WALL ( 9012 calls)
fft_scatter : 0.06s CPU 0.07s WALL ( 8836 calls)
PWSCF : 0.99s CPU 1.04s WALL
PWSCF : 0.79s CPU 0.96s WALL
This run was terminated on: 15:26:14 21Sep2016
This run was terminated on: 13:23:32 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

75
PW/examples/example01/reference/cu.band.david.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 15:26: 1
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:20
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -34,7 +23,7 @@
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
/home/pietro/trunk/espresso/tempdir/cu.save/
/home/pietro/espresso-svn/tempdir/cu.save/
file Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized
@ -42,9 +31,11 @@
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 37 15 1683 309 82
Max 119 38 16 1684 312 83
Sum 475 151 61 6735 1243 331
@ -75,7 +66,7 @@
PseudoPot. # 1 for Cu read from file:
/home/pietro/trunk/espresso/pseudo//Cu.pz-d-rrkjus.UPF
/home/pietro/espresso-svn/pseudo/Cu.pz-d-rrkjus.UPF
MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7
Pseudo is Ultrasoft, Zval = 11.0
Generated by new atomic code, or converted to UPF format
@ -133,19 +124,21 @@
Smooth grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 2.35Mb
Estimated max dynamical RAM per process > 0.62Mb
Estimated total allocated dynamical RAM > 2.49Mb
The potential is recalculated from file :
/home/pietro/trunk/espresso/tempdir/cu.save/charge-density.dat
/home/pietro/espresso-svn/tempdir/cu.save/charge-density.dat
Starting wfc are 6 randomized atomic wfcs + 2 random wfc
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 9.09E-09, avg # of iterations = 12.8
ethr = 9.09E-09, avg # of iterations = 12.6
total cpu time spent up to now is 0.8 secs
total cpu time spent up to now is 1.3 secs
End of band structure calculation
@ -263,51 +256,51 @@
Writing output data file cu.save
init_run : 0.36s CPU 0.36s WALL ( 1 calls)
electrons : 0.24s CPU 0.25s WALL ( 1 calls)
init_run : 0.17s CPU 0.40s WALL ( 1 calls)
electrons : 0.28s CPU 0.51s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.24s CPU 0.25s WALL ( 1 calls)
c_bands : 0.28s CPU 0.51s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
newd : 0.01s CPU 0.01s WALL ( 1 calls)
newd : 0.00s CPU 0.02s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
cegterg : 0.21s CPU 0.22s WALL ( 30 calls)
cegterg : 0.27s CPU 0.47s WALL ( 30 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.14s CPU 0.14s WALL ( 416 calls)
s_psi : 0.00s CPU 0.01s WALL ( 416 calls)
g_psi : 0.00s CPU 0.00s WALL ( 358 calls)
cdiaghg : 0.07s CPU 0.05s WALL ( 386 calls)
h_psi : 0.11s CPU 0.18s WALL ( 411 calls)
s_psi : 0.00s CPU 0.01s WALL ( 411 calls)
g_psi : 0.00s CPU 0.00s WALL ( 353 calls)
cdiaghg : 0.10s CPU 0.16s WALL ( 381 calls)
Called by h_psi:
h_psi:pot : 0.14s CPU 0.14s WALL ( 416 calls)
h_psi:calbec : 0.00s CPU 0.01s WALL ( 416 calls)
vloc_psi : 0.13s CPU 0.12s WALL ( 416 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 416 calls)
h_psi:pot : 0.11s CPU 0.18s WALL ( 411 calls)
h_psi:calbec : 0.02s CPU 0.08s WALL ( 411 calls)
vloc_psi : 0.08s CPU 0.10s WALL ( 411 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 411 calls)
General routines
calbec : 0.00s CPU 0.01s WALL ( 416 calls)
fft : 0.00s CPU 0.00s WALL ( 5 calls)
calbec : 0.02s CPU 0.08s WALL ( 411 calls)
fft : 0.01s CPU 0.03s WALL ( 5 calls)
ffts : 0.00s CPU 0.00s WALL ( 1 calls)
fftw : 0.10s CPU 0.10s WALL ( 3662 calls)
fftw : 0.07s CPU 0.08s WALL ( 3664 calls)
interpolate : 0.00s CPU 0.00s WALL ( 1 calls)
davcio : 0.00s CPU 0.00s WALL ( 28 calls)
Parallel routines
fft_scatter : 0.00s CPU 0.01s WALL ( 3668 calls)
fft_scatter : 0.06s CPU 0.08s WALL ( 3670 calls)
PWSCF : 0.80s CPU 0.81s WALL
PWSCF : 0.75s CPU 1.42s WALL
This run was terminated on: 15:26: 2 21Sep2016
This run was terminated on: 13:23:22 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

370
PW/examples/example01/reference/cu.scf.cg.out
View File

@ -1,37 +1,43 @@
Program PWSCF v.4.1a starts ...
Today is 11Jul2009 at 11:22:55
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:30
Parallel version (MPI)
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Number of processors in use: 1
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Current dimensions of program pwscf are:
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
file Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized
file Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
Too few procs for parallel algorithm
we need at least 4 procs per pool
a serial algorithm will be used
Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729
Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 27 475 6735 15 151 1243 61 307
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 37 15 1683 309 76
Max 119 38 16 1684 312 77
Sum 475 151 61 6735 1243 307
bravais-lattice index = 2
lattice parameter (a_0) = 6.7300 a.u.
lattice parameter (alat) = 6.7300 a.u.
unit-cell volume = 76.2053 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
@ -42,23 +48,25 @@
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 6.730000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Cu read from file Cu.pz-d-rrkjus.UPF
PseudoPot. # 1 for Cu read from file:
/home/pietro/espresso-svn/pseudo/Cu.pz-d-rrkjus.UPF
MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7
Pseudo is Ultrasoft, Zval = 11.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 899 points, 3 beta functions with:
@ -71,16 +79,17 @@
atomic species valence mass pseudopotential
Cu 11.00 63.55000 Cu( 1.00)
48 Sym.Ops. (with inversion)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (a_0 units)
1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
site n. atom positions (alat units)
1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 29 gaussian broad. (Ry)= 0.0200 ngauss = 0
cart. coord. in units 2pi/a_0
number of k points= 29 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062
k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
@ -111,312 +120,325 @@
k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750
k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375
G cutoff = 344.1848 ( 6735 G-vectors) FFT grid: ( 27, 27, 27)
G cutoff = 114.7283 ( 1243 G-vectors) smooth grid: ( 15, 15, 15)
Dense grid: 6735 G-vectors FFT dimensions: ( 27, 27, 27)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.03 Mb ( 169, 10)
NL pseudopotentials 0.03 Mb ( 169, 13)
Each V/rho on FFT grid 0.30 Mb ( 19683)
Each G-vector array 0.05 Mb ( 6735)
G-vector shells 0.00 Mb ( 118)
Largest temporary arrays est. size (Mb) dimensions
Each subspace H/S matrix 0.00 Mb ( 10, 10)
Each <psi_i|beta_j> matrix 0.00 Mb ( 13, 10)
Arrays for rho mixing 2.40 Mb ( 19683, 8)
Smooth grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 1.21Mb
Estimated total allocated dynamical RAM > 4.84Mb
Initial potential from superposition of free atoms
starting charge 10.99968, renormalised to 11.00000
Starting wfc are 6 atomic + 4 random wfc
Starting wfc are 6 randomized atomic wfcs + 4 random wfc
total cpu time spent up to now is 0.76 secs
total cpu time spent up to now is 0.2 secs
per-process dynamical memory: 10.0 Mb
per-process dynamical memory: 7.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 4.9
ethr = 1.00E-02, avg # of iterations = 4.8
total cpu time spent up to now is 1.23 secs
total cpu time spent up to now is 0.4 secs
total energy = -87.74274917 Ry
Harris-Foulkes estimate = -87.90115645 Ry
estimated scf accuracy < 0.21504136 Ry
total energy = -87.74247932 Ry
Harris-Foulkes estimate = -87.90035306 Ry
estimated scf accuracy < 0.21431692 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 1.95E-03, avg # of iterations = 3.5
total cpu time spent up to now is 1.59 secs
total cpu time spent up to now is 0.5 secs
total energy = -87.81399720 Ry
Harris-Foulkes estimate = -87.89139411 Ry
estimated scf accuracy < 0.15242613 Ry
total energy = -87.81308455 Ry
Harris-Foulkes estimate = -87.89046114 Ry
estimated scf accuracy < 0.15249158 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 1.39E-03, avg # of iterations = 3.0
total cpu time spent up to now is 1.91 secs
total cpu time spent up to now is 0.6 secs
total energy = -87.84089022 Ry
Harris-Foulkes estimate = -87.84098564 Ry
estimated scf accuracy < 0.00018824 Ry
total energy = -87.84008045 Ry
Harris-Foulkes estimate = -87.84018077 Ry
estimated scf accuracy < 0.00019635 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 1.71E-06, avg # of iterations = 5.5
c_bands: 1 eigenvalues not converged
ethr = 1.79E-06, avg # of iterations = 5.5
total cpu time spent up to now is 2.42 secs
total cpu time spent up to now is 0.7 secs
total energy = -87.84116339 Ry
Harris-Foulkes estimate = -87.84119245 Ry
estimated scf accuracy < 0.00006324 Ry
total energy = -87.84035641 Ry
Harris-Foulkes estimate = -87.84038617 Ry
estimated scf accuracy < 0.00006398 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 5.75E-07, avg # of iterations = 3.0
ethr = 5.82E-07, avg # of iterations = 3.0
total cpu time spent up to now is 2.74 secs
total cpu time spent up to now is 0.8 secs
total energy = -87.84117660 Ry
Harris-Foulkes estimate = -87.84117651 Ry
estimated scf accuracy < 0.00000002 Ry
total energy = -87.84037021 Ry
Harris-Foulkes estimate = -87.84037016 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 1.52E-10, avg # of iterations = 4.2
ethr = 4.82E-10, avg # of iterations = 3.9
total cpu time spent up to now is 3.15 secs
total cpu time spent up to now is 1.0 secs
total energy = -87.84117671 Ry
Harris-Foulkes estimate = -87.84117679 Ry
estimated scf accuracy < 0.00000018 Ry
total energy = -87.84037035 Ry
Harris-Foulkes estimate = -87.84037042 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 1.52E-10, avg # of iterations = 3.6
ethr = 4.82E-10, avg # of iterations = 3.4
total cpu time spent up to now is 3.51 secs
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9902 11.2011 11.2011 11.2011 12.0900 12.0900 38.8602 41.0130
41.0131 41.0131
4.9903 11.2079 11.2079 11.2079 12.0973 12.0973 38.8597 41.0135
41.0135 41.0136
k =-0.1250 0.1250-0.1250 ( 165 PWs) bands (ev):
5.5709 11.0865 11.3028 11.3028 12.0596 12.0596 34.2711 39.2721
39.7082 39.7082
5.5711 11.0932 11.3097 11.3097 12.0669 12.0669 34.2721 39.2719
39.7091 39.7091
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
7.1553 10.9526 11.3711 11.3711 12.1822 12.1822 27.5276 38.3732
38.3732 38.4661
7.1557 10.9586 11.3780 11.3780 12.1895 12.1895 27.5291 38.3743
38.3743 38.4657
k =-0.3750 0.3750-0.3750 ( 159 PWs) bands (ev):
8.7581 11.2414 11.2414 11.7718 12.5305 12.5305 21.8040 37.4538
37.7366 37.7366
8.7609 11.2482 11.2482 11.7747 12.5380 12.5380 21.8063 37.4532
37.7377 37.7377
k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
9.1126 11.1667 11.1667 12.7052 12.7052 13.4643 18.6412 37.0216
37.6108 37.6108
9.1170 11.1734 11.1734 12.7128 12.7128 13.4642 18.6450 37.0206
37.6117 37.6118
k = 0.0000 0.2500 0.0000 ( 165 PWs) bands (ev):
5.7619 10.9724 11.3942 11.3942 11.8894 12.1759 36.7454 36.7454
36.7670 38.6741
5.7621 10.9791 11.4011 11.4011 11.8965 12.1832 36.7464 36.7464
36.7676 38.6742
k =-0.1250 0.3750-0.1250 ( 160 PWs) bands (ev):
7.0143 10.7491 11.4315 11.5524 11.9730 12.3079 30.0779 34.8354
36.4458 38.9411
7.0146 10.7555 11.4384 11.5593 11.9800 12.3153 30.0792 34.8365
36.4462 38.9421
k =-0.2500 0.5000-0.2500 ( 158 PWs) bands (ev):
8.7287 10.8275 11.1807 11.4888 12.5931 12.8057 23.9425 34.0858
34.9379 36.6367
8.7305 10.8328 11.1874 11.4957 12.6006 12.8120 23.9444 34.0869
34.9384 36.6378
k = 0.6250-0.3750 0.6250 ( 163 PWs) bands (ev):
9.3833 10.9634 11.3698 11.6201 12.7173 14.6390 19.3208 32.8135
34.6288 36.4059
9.3877 10.9696 11.3766 11.6253 12.7249 14.6420 19.3239 32.8144
34.6298 36.4064
k = 0.5000-0.2500 0.5000 ( 161 PWs) bands (ev):
9.3118 11.0366 11.3690 11.4824 12.4842 14.0535 20.5831 31.5887
36.5314 37.3111
9.3157 11.0431 11.3758 11.4871 12.4916 14.0580 20.5857 31.5897
36.5325 37.3113
k = 0.3750-0.1250 0.3750 ( 159 PWs) bands (ev):
8.2135 10.8072 11.2557 11.5070 12.0311 12.8219 25.8862 31.4947
39.3197 39.7083
8.2144 10.8131 11.2623 11.5139 12.0383 12.8290 25.8879 31.4958
39.3197 39.7096
k = 0.2500 0.0000 0.2500 ( 160 PWs) bands (ev):
6.4954 10.8983 11.3915 11.4734 11.8693 12.2784 32.0409 32.7822
41.5266 42.4821
6.4957 10.9048 11.3983 11.4804 11.8764 12.2857 32.0423 32.7831
41.5266 42.4820
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
7.7943 10.4347 11.6325 11.9192 11.9192 12.3849 32.3393 32.3393
33.7599 34.5441
7.7949 10.4410 11.6387 11.9263 11.9263 12.3923 32.3402 32.3402
33.7606 34.5456
k =-0.1250 0.6250-0.1250 ( 162 PWs) bands (ev):
9.0227 10.2343 11.4502 12.0191 12.6216 12.9852 26.9779 30.3531
31.0981 35.0365
9.0249 10.2403 11.4561 12.0262 12.6291 12.9910 26.9793 30.3544
31.0989 35.0378
k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
9.7667 10.3288 11.2645 11.8943 12.7489 15.5294 21.6001 27.6744
31.3015 35.1325
9.7715 10.3342 11.2704 11.9014 12.7566 15.5328 21.6021 27.6759
31.3024 35.1337
k = 0.6250-0.1250 0.6250 ( 162 PWs) bands (ev):
10.0183 10.5263 11.0684 11.7897 12.5062 16.7738 20.0922 26.0416
32.9710 35.8417
10.0233 10.5317 11.0742 11.7967 12.5137 16.7767 20.0947 26.0432
32.9720 35.8425
k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
9.6266 10.6773 10.8945 11.7426 12.0919 14.2038 24.5960 26.0247
35.8985 37.3877
9.6291 10.6833 10.9006 11.7496 12.0992 14.2092 24.5979 26.0261
35.8996 37.3882
k = 0.0000 0.7500 0.0000 ( 162 PWs) bands (ev):
9.2057 9.9166 12.5532 12.5532 12.5970 13.2865 26.4700 29.2996
29.2996 33.3064
9.2095 9.9226 12.5607 12.5607 12.6045 13.2888 26.4718 29.3002
29.3002 33.3084
k = 0.8750-0.1250 0.8750 ( 164 PWs) bands (ev):
9.4500 9.8713 12.2018 12.4695 12.7942 15.9126 23.7212 25.2517
29.0129 34.1879
9.4548 9.8771 12.2083 12.4769 12.8018 15.9146 23.7235 25.2529
29.0135 34.1896
k = 0.7500 0.0000 0.7500 ( 168 PWs) bands (ev):
9.8606 10.1090 11.5076 12.2375 12.6487 19.0055 20.5140 22.9124
30.3242 34.7826
9.8660 10.1145 11.5136 12.2447 12.6563 19.0073 20.5159 22.9147
30.3249 34.7840
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
9.2584 9.7078 12.6855 12.8599 12.8599 16.0645 22.1077 28.1796
28.1796 32.9217
9.2633 9.7137 12.6931 12.8676 12.8676 16.0646 22.1106 28.1800
28.1800 32.9240
k =-0.2500 0.5000 0.0000 ( 156 PWs) bands (ev):
8.3838 10.5246 11.2021 11.9283 11.9815 12.8598 28.3780 29.1672
34.7023 39.7245
8.3847 10.5308 11.2087 11.9355 11.9884 12.8668 28.3796 29.1682
34.7033 39.7255
k = 0.6250-0.3750 0.8750 ( 161 PWs) bands (ev):
9.6521 10.6050 10.9251 11.7990 12.4586 14.3779 22.9148 28.5911
31.6502 39.6656
9.6556 10.6105 10.9314 11.8059 12.4659 14.3827 22.9168 28.5923
31.6514 39.6662
k = 0.5000-0.2500 0.7500 ( 164 PWs) bands (ev):
9.8897 10.5877 11.1595 11.6868 12.6465 16.6898 19.1411 29.3143
29.7906 39.3669
9.8947 10.5934 11.1652 11.6938 12.6541 16.6922 19.1441 29.3155
29.7919 39.3673
k = 0.7500-0.2500 1.0000 ( 166 PWs) bands (ev):
9.6141 10.1147 11.4163 12.3918 12.5493 14.7883 25.8700 26.6503
27.2659 37.8987
9.6182 10.1206 11.4221 12.3990 12.5568 14.7922 25.8715 26.6516
27.2673 37.8997
k = 0.6250-0.1250 0.8750 ( 161 PWs) bands (ev):
9.9928 10.2650 11.1240 12.1236 12.7324 18.0166 21.2248 24.7934
27.1016 39.0184
9.9980 10.2706 11.1299 12.1308 12.7400 18.0190 21.2268 24.7952
27.1028 39.0192
k = 0.5000 0.0000 0.7500 ( 158 PWs) bands (ev):
10.2723 10.4557 10.7011 12.0025 12.5534 17.1250 21.9644 24.2064
28.8740 40.2128
10.2772 10.4614 10.7070 12.0096 12.5609 17.1279 21.9663 24.2081
28.8753 40.2134
k =-0.2500-1.0000 0.0000 ( 164 PWs) bands (ev):
9.5931 9.9450 11.8838 12.4221 12.8601 17.7229 22.3900 24.9290
26.0238 37.2947
9.5981 9.9508 11.8902 12.4294 12.8678 17.7243 22.3926 24.9303
26.0248 37.2959
k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
10.0285 10.6778 10.6778 12.0570 12.8605 20.9509 20.9509 23.1324
24.0538 44.6541
10.0338 10.6836 10.6836 12.0640 12.8682 20.9526 20.9526 23.1344
24.0554 44.6539
the Fermi energy is 14.4956 ev
the Fermi energy is 14.5033 ev
! total energy = -87.84117675 Ry
Harris-Foulkes estimate = -87.84117675 Ry
estimated scf accuracy < 4.8E-10 Ry
! total energy = -87.84037038 Ry
Harris-Foulkes estimate = -87.84037038 Ry
estimated scf accuracy < 1.6E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -10.24225676 Ry
hartree contribution = 18.89104059 Ry
xc contribution = -14.05625346 Ry
one-electron contribution = -10.24685677 Ry
hartree contribution = 18.89611276 Ry
xc contribution = -14.05726646 Ry
ewald contribution = -82.43214130 Ry
smearing contrib. (-TS) = -0.00156581 Ry
smearing contrib. (-TS) = -0.00021861 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -10.74
-0.00007300 0.00000000 0.00000000 -10.74 0.00 0.00
0.00000000 -0.00007300 0.00000000 0.00 -10.74 0.00
0.00000000 0.00000000 -0.00007300 0.00 0.00 -10.74
total stress (Ry/bohr**3) (kbar) P= -10.60
-0.00007203 -0.00000000 -0.00000000 -10.60 -0.00 -0.00
-0.00000000 -0.00007203 0.00000000 -0.00 -10.60 0.00
-0.00000000 0.00000000 -0.00007203 -0.00 0.00 -10.60
Writing output data file cu.save
PWSCF : 3.96s CPU time, 4.10s wall time
init_run : 0.72s CPU
electrons : 2.75s CPU
forces : 0.05s CPU
stress : 0.25s CPU
init_run : 0.15s CPU 0.20s WALL ( 1 calls)
electrons : 0.69s CPU 0.82s WALL ( 1 calls)
forces : 0.02s CPU 0.02s WALL ( 1 calls)
stress : 0.06s CPU 0.07s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.07s CPU
potinit : 0.01s CPU
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 2.06s CPU ( 7 calls, 0.295 s avg)
sum_band : 0.44s CPU ( 7 calls, 0.063 s avg)
v_of_rho : 0.04s CPU ( 8 calls, 0.005 s avg)
newd : 0.18s CPU ( 8 calls, 0.023 s avg)
mix_rho : 0.02s CPU ( 7 calls, 0.003 s avg)
c_bands : 0.54s CPU 0.66s WALL ( 7 calls)
sum_band : 0.09s CPU 0.10s WALL ( 7 calls)
v_of_rho : 0.00s CPU 0.01s WALL ( 8 calls)
newd : 0.04s CPU 0.05s WALL ( 8 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.05s CPU ( 493 calls, 0.000 s avg)
ccgdiagg : 1.64s CPU ( 203 calls, 0.008 s avg)
wfcrot : 0.47s CPU ( 203 calls, 0.002 s avg)
init_us_2 : 0.01s CPU 0.01s WALL ( 493 calls)
ccgdiagg : 0.46s CPU 0.55s WALL ( 203 calls)
wfcrot : 0.08s CPU 0.11s WALL ( 203 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 203 calls)
addusdens : 0.05s CPU 0.05s WALL ( 7 calls)
Called by *cgdiagg:
h_psi : 1.79s CPU ( 6461 calls, 0.000 s avg)
s_psi : 0.08s CPU ( 12719 calls, 0.000 s avg)
cdiaghg : 0.01s CPU ( 203 calls, 0.000 s avg)
h_psi : 0.29s CPU 0.38s WALL ( 6322 calls)
s_psi : 0.05s CPU 0.05s WALL ( 12441 calls)
cdiaghg : 0.00s CPU 0.01s WALL ( 203 calls)
Called by h_psi:
add_vuspsi : 0.06s CPU ( 6461 calls, 0.000 s avg)
h_psi:pot : 0.27s CPU 0.37s WALL ( 6322 calls)
h_psi:calbec : 0.05s CPU 0.05s WALL ( 6322 calls)
vloc_psi : 0.19s CPU 0.27s WALL ( 6322 calls)
add_vuspsi : 0.02s CPU 0.03s WALL ( 6322 calls)
h_1psi : 0.29s CPU 0.35s WALL ( 6119 calls)
General routines
calbec : 0.07s CPU ( 12980 calls, 0.000 s avg)
cft3s : 1.54s CPU ( 18687 calls, 0.000 s avg)
interpolate : 0.02s CPU ( 15 calls, 0.002 s avg)
davcio : 0.00s CPU ( 696 calls, 0.000 s avg)
calbec : 0.07s CPU 0.09s WALL ( 12789 calls)
fft : 0.02s CPU 0.02s WALL ( 73 calls)
ffts : 0.00s CPU 0.00s WALL ( 15 calls)
fftw : 0.16s CPU 0.23s WALL ( 18328 calls)
interpolate : 0.00s CPU 0.00s WALL ( 15 calls)
davcio : 0.00s CPU 0.00s WALL ( 29 calls)
Parallel routines
fft_scatter : 0.06s CPU 0.09s WALL ( 18416 calls)
PWSCF : 1.06s CPU 1.25s WALL
This run was terminated on: 13:23:31 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

165
PW/examples/example01/reference/cu.scf.david.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 15:26: 0
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:19
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -38,9 +27,11 @@
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 37 15 1683 309 76
Max 119 38 16 1684 312 77
Sum 475 151 61 6735 1243 307
@ -74,7 +65,7 @@
PseudoPot. # 1 for Cu read from file:
/home/pietro/trunk/espresso/pseudo/Cu.pz-d-rrkjus.UPF
/home/pietro/espresso-svn/pseudo/Cu.pz-d-rrkjus.UPF
MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7
Pseudo is Ultrasoft, Zval = 11.0
Generated by new atomic code, or converted to UPF format
@ -133,16 +124,18 @@
Smooth grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 5.02Mb
Estimated max dynamical RAM per process > 1.31Mb
Estimated total allocated dynamical RAM > 5.22Mb
Initial potential from superposition of free atoms
starting charge 10.99968, renormalised to 11.00000
Starting wfc are 6 randomized atomic wfcs + 4 random wfc
total cpu time spent up to now is 0.4 secs
total cpu time spent up to now is 0.3 secs
per-process dynamical memory: 9.9 Mb
per-process dynamical memory: 7.8 Mb
Self-consistent Calculation
@ -150,57 +143,57 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.8
total cpu time spent up to now is 0.6 secs
total cpu time spent up to now is 0.4 secs
total energy = -87.72588761 Ry
Harris-Foulkes estimate = -87.90780417 Ry
estimated scf accuracy < 0.24690676 Ry
total energy = -87.72591161 Ry
Harris-Foulkes estimate = -87.90780443 Ry
estimated scf accuracy < 0.24687660 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.24E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total cpu time spent up to now is 0.6 secs
total energy = -87.80753142 Ry
Harris-Foulkes estimate = -87.90721766 Ry
estimated scf accuracy < 0.20124590 Ry
total energy = -87.80753542 Ry
Harris-Foulkes estimate = -87.90720308 Ry
estimated scf accuracy < 0.20120511 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.83E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total cpu time spent up to now is 0.7 secs
total energy = -87.83998452 Ry
Harris-Foulkes estimate = -87.84049675 Ry
estimated scf accuracy < 0.00099183 Ry
total energy = -87.83998463 Ry
Harris-Foulkes estimate = -87.84049601 Ry
estimated scf accuracy < 0.00099018 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.02E-06, avg # of iterations = 2.4
ethr = 9.00E-06, avg # of iterations = 2.3
total cpu time spent up to now is 1.0 secs
total cpu time spent up to now is 0.9 secs
total energy = -87.84037209 Ry
Harris-Foulkes estimate = -87.84037512 Ry
estimated scf accuracy < 0.00003156 Ry
total energy = -87.84037208 Ry
Harris-Foulkes estimate = -87.84037511 Ry
estimated scf accuracy < 0.00003150 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.87E-07, avg # of iterations = 1.0
ethr = 2.86E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total cpu time spent up to now is 1.0 secs
total energy = -87.84036862 Ry
Harris-Foulkes estimate = -87.84037301 Ry
estimated scf accuracy < 0.00001020 Ry
Harris-Foulkes estimate = -87.84037300 Ry
estimated scf accuracy < 0.00001017 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.28E-08, avg # of iterations = 1.0
ethr = 9.24E-08, avg # of iterations = 1.1
total cpu time spent up to now is 1.2 secs
total cpu time spent up to now is 1.1 secs
total energy = -87.84037037 Ry
Harris-Foulkes estimate = -87.84037037 Ry
@ -208,7 +201,7 @@
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.51E-10, avg # of iterations = 2.1
ethr = 1.48E-10, avg # of iterations = 2.1
total cpu time spent up to now is 1.3 secs
@ -221,7 +214,7 @@
k =-0.1250 0.1250-0.1250 ( 165 PWs) bands (ev):
5.5710 11.0932 11.3097 11.3097 12.0669 12.0669 34.2720 39.2718
5.5710 11.0931 11.3097 11.3097 12.0669 12.0669 34.2720 39.2718
39.7091 39.7091
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
@ -272,7 +265,7 @@
k = 0.2500 0.0000 0.2500 ( 160 PWs) bands (ev):
6.4956 10.9048 11.3983 11.4803 11.8764 12.2857 32.0422 32.7831
41.5265 42.4817
41.5265 42.4816
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
@ -302,12 +295,12 @@
k = 0.0000 0.7500 0.0000 ( 162 PWs) bands (ev):
9.2095 9.9225 12.5607 12.5607 12.6045 13.2887 26.4718 29.3002
29.3002 33.3084
29.3002 33.3083
k = 0.8750-0.1250 0.8750 ( 164 PWs) bands (ev):
9.4548 9.8771 12.2083 12.4769 12.8018 15.9146 23.7235 25.2529
29.0135 34.1895
29.0134 34.1895
k = 0.7500 0.0000 0.7500 ( 168 PWs) bands (ev):
@ -331,7 +324,7 @@
k = 0.5000-0.2500 0.7500 ( 164 PWs) bands (ev):
9.8947 10.5934 11.1652 11.6938 12.6541 16.6922 19.1441 29.3155
9.8947 10.5934 11.1652 11.6937 12.6541 16.6922 19.1441 29.3155
29.7919 39.3672
k = 0.7500-0.2500 1.0000 ( 166 PWs) bands (ev):
@ -363,86 +356,86 @@
! total energy = -87.84037038 Ry
Harris-Foulkes estimate = -87.84037038 Ry
estimated scf accuracy < 8.2E-10 Ry
estimated scf accuracy < 1.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -10.24681014 Ry
hartree contribution = 18.89605402 Ry
xc contribution = -14.05725432 Ry
one-electron contribution = -10.24681004 Ry
hartree contribution = 18.89605390 Ry
xc contribution = -14.05725430 Ry
ewald contribution = -82.43214130 Ry
smearing contrib. (-TS) = -0.00021863 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -10.76
-0.00007312 0.00000000 0.00000000 -10.76 0.00 0.00
0.00000000 -0.00007312 -0.00000000 0.00 -10.76 -0.00
0.00000000 -0.00000000 -0.00007312 0.00 -0.00 -10.76
total stress (Ry/bohr**3) (kbar) P= -10.75
-0.00007309 -0.00000000 -0.00000000 -10.75 -0.00 -0.00
-0.00000000 -0.00007309 0.00000000 -0.00 -10.75 0.00
-0.00000000 0.00000000 -0.00007309 -0.00 0.00 -10.75
Writing output data file cu.save
init_run : 0.38s CPU 0.38s WALL ( 1 calls)
electrons : 0.87s CPU 0.90s WALL ( 1 calls)
forces : 0.03s CPU 0.03s WALL ( 1 calls)
stress : 0.13s CPU 0.13s WALL ( 1 calls)
init_run : 0.15s CPU 0.21s WALL ( 1 calls)
electrons : 0.57s CPU 1.03s WALL ( 1 calls)
forces : 0.01s CPU 0.02s WALL ( 1 calls)
stress : 0.07s CPU 0.09s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.55s CPU 0.58s WALL ( 7 calls)
sum_band : 0.20s CPU 0.20s WALL ( 7 calls)
v_of_rho : 0.01s CPU 0.02s WALL ( 8 calls)
newd : 0.11s CPU 0.10s WALL ( 8 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 7 calls)
c_bands : 0.42s CPU 0.76s WALL ( 7 calls)
sum_band : 0.10s CPU 0.20s WALL ( 7 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls)
newd : 0.04s CPU 0.06s WALL ( 8 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.03s WALL ( 493 calls)
cegterg : 0.52s CPU 0.56s WALL ( 203 calls)
init_us_2 : 0.01s CPU 0.01s WALL ( 493 calls)
cegterg : 0.40s CPU 0.69s WALL ( 203 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 203 calls)
addusdens : 0.09s CPU 0.09s WALL ( 7 calls)
addusdens : 0.04s CPU 0.09s WALL ( 7 calls)
Called by *egterg:
h_psi : 0.34s CPU 0.38s WALL ( 649 calls)
s_psi : 0.02s CPU 0.02s WALL ( 649 calls)
g_psi : 0.00s CPU 0.00s WALL ( 417 calls)
cdiaghg : 0.09s CPU 0.09s WALL ( 620 calls)
h_psi : 0.19s CPU 0.34s WALL ( 646 calls)
s_psi : 0.01s CPU 0.01s WALL ( 646 calls)
g_psi : 0.01s CPU 0.00s WALL ( 414 calls)
cdiaghg : 0.16s CPU 0.22s WALL ( 617 calls)
Called by h_psi:
h_psi:pot : 0.34s CPU 0.38s WALL ( 649 calls)
h_psi:calbec : 0.01s CPU 0.02s WALL ( 649 calls)
vloc_psi : 0.31s CPU 0.34s WALL ( 649 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 649 calls)
h_psi:pot : 0.19s CPU 0.34s WALL ( 646 calls)
h_psi:calbec : 0.02s CPU 0.07s WALL ( 646 calls)
vloc_psi : 0.16s CPU 0.25s WALL ( 646 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 646 calls)
General routines
calbec : 0.02s CPU 0.03s WALL ( 997 calls)
fft : 0.02s CPU 0.03s WALL ( 73 calls)
calbec : 0.02s CPU 0.10s WALL ( 994 calls)
fft : 0.01s CPU 0.07s WALL ( 73 calls)
ffts : 0.00s CPU 0.00s WALL ( 15 calls)
fftw : 0.29s CPU 0.34s WALL ( 12518 calls)
fftw : 0.16s CPU 0.25s WALL ( 12514 calls)
interpolate : 0.00s CPU 0.01s WALL ( 15 calls)
davcio : 0.00s CPU 0.00s WALL ( 29 calls)
Parallel routines
fft_scatter : 0.03s CPU 0.03s WALL ( 12606 calls)
fft_scatter : 0.08s CPU 0.21s WALL ( 12602 calls)
PWSCF : 1.49s CPU 1.53s WALL
PWSCF : 0.94s CPU 1.53s WALL
This run was terminated on: 15:26: 1 21Sep2016
This run was terminated on: 13:23:20 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

127
PW/examples/example01/reference/ni.band.cg.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 15:26:19
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:36
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -34,7 +23,7 @@
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
/home/pietro/trunk/espresso/tempdir/ni.save/
/home/pietro/espresso-svn/tempdir/ni.save/
file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
@ -42,9 +31,11 @@
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 105 34 13 1399 266 70
Max 106 35 14 1402 267 71
Sum 421 139 55 5601 1067 283
@ -75,7 +66,7 @@
PseudoPot. # 1 for Ni read from file:
/home/pietro/trunk/espresso/pseudo//Ni.pz-nd-rrkjus.UPF
/home/pietro/espresso-svn/pseudo/Ni.pz-nd-rrkjus.UPF
MD5 check sum: bf64e4f20c74808dea28321d1ca350c3
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
@ -140,23 +131,25 @@
Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 2.50Mb
Estimated max dynamical RAM per process > 0.67Mb
Estimated total allocated dynamical RAM > 2.68Mb
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000015 0.000000
The potential is recalculated from file :
/home/pietro/trunk/espresso/tempdir/ni.save/charge-density.dat
/home/pietro/espresso-svn/tempdir/ni.save/charge-density.dat
Starting wfc are 6 randomized atomic wfcs + 2 random wfc
Band Structure Calculation
CG style diagonalization
ethr = 1.00E-08, avg # of iterations = 14.7
ethr = 1.00E-08, avg # of iterations = 14.9
total cpu time spent up to now is 1.6 secs
total cpu time spent up to now is 1.3 secs
End of band structure calculation
@ -165,7 +158,7 @@
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
5.7473 12.6597 12.6597 12.6597 13.9573 13.9573 39.8753 44.2726
5.7473 12.6597 12.6597 12.6597 13.9572 13.9572 39.8753 44.2726
k = 0.0000 0.0000 0.1000 ( 137 PWs) bands (ev):
@ -181,7 +174,7 @@
k = 0.0000 0.0000 0.4000 ( 133 PWs) bands (ev):
7.8229 11.9308 13.2896 13.2896 13.3663 14.2292 37.4888 37.4888
7.8229 11.9308 13.2896 13.2896 13.3663 14.2291 37.4888 37.4888
k = 0.0000 0.0000 0.5000 ( 133 PWs) bands (ev):
@ -197,11 +190,11 @@
k = 0.0000 0.0000 0.8000 ( 129 PWs) bands (ev):
10.1835 10.8462 14.6091 14.6091 14.6828 15.7791 28.2999 31.7482
10.1834 10.8462 14.6091 14.6091 14.6828 15.7790 28.2999 31.7482
k = 0.0000 0.0000 0.9000 ( 129 PWs) bands (ev):
10.1711 10.7159 14.7418 14.8164 14.8164 17.1864 26.1700 31.1098
10.1711 10.7159 14.7417 14.8164 14.8164 17.1864 26.1700 31.1098
k = 0.0000 0.0000 1.0000 ( 126 PWs) bands (ev):
@ -209,7 +202,7 @@
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
5.7473 12.6597 12.6597 12.6597 13.9573 13.9573 39.8753 44.2726
5.7473 12.6597 12.6597 12.6597 13.9572 13.9572 39.8753 44.2726
k = 0.0000 0.1000 0.1000 ( 137 PWs) bands (ev):
@ -217,7 +210,7 @@
k = 0.0000 0.2000 0.2000 ( 141 PWs) bands (ev):
6.8278 12.3661 12.8885 12.8937 13.7362 14.0515 36.7267 37.7932
6.8278 12.3661 12.8884 12.8936 13.7362 14.0515 36.7267 37.7932
k = 0.0000 0.3000 0.3000 ( 141 PWs) bands (ev):
@ -225,15 +218,15 @@
k = 0.0000 0.4000 0.4000 ( 137 PWs) bands (ev):
9.5103 11.9475 12.6678 13.4441 13.4894 15.1478 30.4697 31.3729
9.5103 11.9474 12.6678 13.4441 13.4894 15.1478 30.4696 31.3729
k = 0.0000 0.5000 0.5000 ( 138 PWs) bands (ev):
10.7481 11.9460 12.2718 13.4614 13.8430 16.4454 27.5773 29.0187
10.7481 11.9460 12.2718 13.4614 13.8430 16.4454 27.5772 29.0187
k = 0.0000 0.6000 0.6000 ( 136 PWs) bands (ev):
11.3073 11.8026 12.1807 13.6368 14.1837 18.5592 24.9245 27.3349
11.3072 11.8026 12.1807 13.6368 14.1836 18.5592 24.9245 27.3349
k = 0.0000 0.7000 0.7000 ( 132 PWs) bands (ev):
@ -241,11 +234,11 @@
k = 0.0000 0.8000 0.8000 ( 134 PWs) bands (ev):
10.6785 11.0451 13.4370 14.3238 14.7034 20.4107 24.6948 25.8972
10.6785 11.0451 13.4369 14.3237 14.7034 20.4107 24.6948 25.8972
k = 0.0000 0.9000 0.9000 ( 130 PWs) bands (ev):
10.3008 10.7703 14.3411 14.6379 14.8433 18.6914 25.3030 28.6528
10.3008 10.7703 14.3411 14.6378 14.8433 18.6914 25.3030 28.6528
k = 0.0000 1.0000 1.0000 ( 126 PWs) bands (ev):
@ -253,7 +246,7 @@
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
5.7473 12.6597 12.6597 12.6597 13.9573 13.9573 39.8753 44.2726
5.7473 12.6597 12.6597 12.6597 13.9572 13.9572 39.8753 44.2726
k = 0.1000 0.1000 0.1000 ( 135 PWs) bands (ev):
@ -261,7 +254,7 @@
k = 0.2000 0.2000 0.2000 ( 138 PWs) bands (ev):
7.3261 12.3390 12.9012 12.9012 13.9338 13.9338 33.2716 40.5233
7.3261 12.3390 12.9011 12.9011 13.9338 13.9338 33.2716 40.5233
k = 0.3000 0.3000 0.3000 ( 144 PWs) bands (ev):
@ -269,11 +262,11 @@
k = 0.4000 0.4000 0.4000 ( 144 PWs) bands (ev):
9.8315 12.7214 12.7214 13.6776 14.5691 14.5691 23.7242 38.6700
9.8315 12.7214 12.7214 13.6776 14.5690 14.5690 23.7242 38.6700
k = 0.5000 0.5000 0.5000 ( 138 PWs) bands (ev):
10.0109 12.6580 12.6580 14.7248 14.7248 14.9651 21.5203 38.3268
10.0109 12.6580 12.6580 14.7247 14.7247 14.9651 21.5203 38.3268
------ SPIN DOWN ----------
@ -284,11 +277,11 @@
k = 0.0000 0.0000 0.1000 ( 137 PWs) bands (ev):
5.9203 13.3025 13.4019 13.4019 14.5522 14.6241 39.6414 43.3596
5.9203 13.3024 13.4019 13.4019 14.5522 14.6241 39.6414 43.3596
k = 0.0000 0.0000 0.2000 ( 137 PWs) bands (ev):
6.3316 13.1387 13.5280 13.5280 14.4040 14.6815 39.1549 41.5375
6.3316 13.1387 13.5279 13.5279 14.4040 14.6815 39.1549 41.5375
k = 0.0000 0.0000 0.3000 ( 141 PWs) bands (ev):
@ -308,11 +301,11 @@
k = 0.0000 0.0000 0.7000 ( 129 PWs) bands (ev):
10.3338 11.6520 14.7091 15.0746 15.0746 15.2613 31.1242 32.8465
10.3338 11.6520 14.7091 15.0746 15.0746 15.2613 31.1241 32.8465
k = 0.0000 0.0000 0.8000 ( 129 PWs) bands (ev):
10.5342 11.4347 15.3558 15.3934 15.3934 15.9393 28.5191 31.8158
10.5342 11.4346 15.3558 15.3934 15.3934 15.9393 28.5191 31.8158
k = 0.0000 0.0000 0.9000 ( 129 PWs) bands (ev):
@ -320,7 +313,7 @@
k = 0.0000 0.0000 1.0000 ( 126 PWs) bands (ev):
10.5548 11.2508 15.4380 15.6936 15.6936 17.8939 25.5603 30.9399
10.5548 11.2508 15.4380 15.6936 15.6936 17.8939 25.5602 30.9399
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
@ -340,7 +333,7 @@
k = 0.0000 0.4000 0.4000 ( 137 PWs) bands (ev):
9.6072 12.5650 13.2756 14.0590 14.2271 15.8221 30.6829 31.5071
9.6072 12.5650 13.2756 14.0589 14.2271 15.8221 30.6829 31.5071
k = 0.0000 0.5000 0.5000 ( 138 PWs) bands (ev):
@ -348,7 +341,7 @@
k = 0.0000 0.6000 0.6000 ( 136 PWs) bands (ev):
11.7416 12.2743 12.7610 14.2545 14.9538 18.9605 25.1728 27.5283
11.7416 12.2743 12.7610 14.2544 14.9538 18.9605 25.1728 27.5283
k = 0.0000 0.7000 0.7000 ( 132 PWs) bands (ev):
@ -356,15 +349,15 @@
k = 0.0000 0.8000 0.8000 ( 134 PWs) bands (ev):
11.1128 11.5990 14.0363 14.9735 15.4978 20.6381 24.9112 26.1313
11.1127 11.5990 14.0363 14.9734 15.4978 20.6381 24.9112 26.1313
k = 0.0000 0.9000 0.9000 ( 130 PWs) bands (ev):
10.7062 11.3471 15.0166 15.3059 15.6441 18.8426 25.6021 28.7624
10.7062 11.3471 15.0165 15.3059 15.6441 18.8426 25.6021 28.7624
k = 0.0000 1.0000 1.0000 ( 126 PWs) bands (ev):
10.5548 11.2508 15.4380 15.6936 15.6936 17.8939 25.5603 30.9399
10.5548 11.2508 15.4380 15.6936 15.6936 17.8939 25.5602 30.9399
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
@ -388,56 +381,56 @@
k = 0.5000 0.5000 0.5000 ( 138 PWs) bands (ev):
10.4367 13.2876 13.2876 14.9691 15.4703 15.4703 21.9459 38.2873
10.4367 13.2876 13.2876 14.9691 15.4702 15.4702 21.9459 38.2873
Writing output data file ni.save
init_run : 0.57s CPU 0.57s WALL ( 1 calls)
electrons : 0.69s CPU 0.74s WALL ( 1 calls)
init_run : 0.20s CPU 0.26s WALL ( 1 calls)
electrons : 0.54s CPU 0.66s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.69s CPU 0.74s WALL ( 1 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
newd : 0.02s CPU 0.02s WALL ( 1 calls)
c_bands : 0.54s CPU 0.66s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
newd : 0.00s CPU 0.01s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 56 calls)
ccgdiagg : 0.64s CPU 0.66s WALL ( 100 calls)
wfcrot : 0.04s CPU 0.07s WALL ( 100 calls)
ccgdiagg : 0.50s CPU 0.60s WALL ( 102 calls)
wfcrot : 0.04s CPU 0.05s WALL ( 102 calls)
Called by sum_band:
Called by *cgdiagg:
h_psi : 0.49s CPU 0.54s WALL ( 6267 calls)
s_psi : 0.04s CPU 0.06s WALL ( 12434 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 100 calls)
h_psi : 0.31s CPU 0.34s WALL ( 6360 calls)
s_psi : 0.04s CPU 0.06s WALL ( 12618 calls)
cdiaghg : 0.00s CPU 0.01s WALL ( 102 calls)
Called by h_psi:
h_psi:pot : 0.48s CPU 0.53s WALL ( 6267 calls)
h_psi:calbec : 0.03s CPU 0.04s WALL ( 6267 calls)
vloc_psi : 0.42s CPU 0.45s WALL ( 6267 calls)
add_vuspsi : 0.03s CPU 0.03s WALL ( 6267 calls)
h_1psi : 0.50s CPU 0.53s WALL ( 6167 calls)
h_psi:pot : 0.30s CPU 0.34s WALL ( 6360 calls)
h_psi:calbec : 0.05s CPU 0.05s WALL ( 6360 calls)
vloc_psi : 0.19s CPU 0.23s WALL ( 6360 calls)
add_vuspsi : 0.03s CPU 0.03s WALL ( 6360 calls)
h_1psi : 0.32s CPU 0.37s WALL ( 6258 calls)
General routines
calbec : 0.06s CPU 0.06s WALL ( 12434 calls)
calbec : 0.07s CPU 0.09s WALL ( 12618 calls)
fft : 0.00s CPU 0.00s WALL ( 9 calls)
ffts : 0.00s CPU 0.00s WALL ( 2 calls)
fftw : 0.33s CPU 0.37s WALL ( 13934 calls)
fftw : 0.13s CPU 0.18s WALL ( 14148 calls)
interpolate : 0.00s CPU 0.00s WALL ( 2 calls)
davcio : 0.00s CPU 0.00s WALL ( 56 calls)
Parallel routines
fft_scatter : 0.02s CPU 0.03s WALL ( 13945 calls)
fft_scatter : 0.06s CPU 0.07s WALL ( 14159 calls)
PWSCF : 1.54s CPU 1.61s WALL
PWSCF : 1.19s CPU 1.38s WALL
This run was terminated on: 15:26:21 21Sep2016
This run was terminated on: 13:23:38 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

87
PW/examples/example01/reference/ni.band.david.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 15:26: 7
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:26
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -34,7 +23,7 @@
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
/home/pietro/trunk/espresso/tempdir/ni.save/
/home/pietro/espresso-svn/tempdir/ni.save/
file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
@ -42,9 +31,11 @@
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 105 34 13 1399 266 70
Max 106 35 14 1402 267 71
Sum 421 139 55 5601 1067 283
@ -75,7 +66,7 @@
PseudoPot. # 1 for Ni read from file:
/home/pietro/trunk/espresso/pseudo//Ni.pz-nd-rrkjus.UPF
/home/pietro/espresso-svn/pseudo/Ni.pz-nd-rrkjus.UPF
MD5 check sum: bf64e4f20c74808dea28321d1ca350c3
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
@ -140,14 +131,16 @@
Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 2.66Mb
Estimated max dynamical RAM per process > 0.73Mb
Estimated total allocated dynamical RAM > 2.93Mb
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000015 0.000000
The potential is recalculated from file :
/home/pietro/trunk/espresso/tempdir/ni.save/charge-density.dat
/home/pietro/espresso-svn/tempdir/ni.save/charge-density.dat
Starting wfc are 6 randomized atomic wfcs + 2 random wfc
@ -156,7 +149,7 @@
ethr = 1.00E-08, avg # of iterations = 12.9
total cpu time spent up to now is 1.3 secs
total cpu time spent up to now is 1.0 secs
End of band structure calculation
@ -173,7 +166,7 @@
k = 0.0000 0.0000 0.2000 ( 137 PWs) bands (ev):
6.2977 12.4531 12.8234 12.8234 13.7685 14.0318 39.1208 41.4362
6.2977 12.4532 12.8234 12.8234 13.7685 14.0318 39.1208 41.4362
k = 0.0000 0.0000 0.3000 ( 141 PWs) bands (ev):
@ -197,7 +190,7 @@
k = 0.0000 0.0000 0.8000 ( 129 PWs) bands (ev):
10.1835 10.8462 14.6091 14.6091 14.6829 15.7791 28.2999 31.7483
10.1835 10.8462 14.6092 14.6092 14.6829 15.7791 28.2999 31.7483
k = 0.0000 0.0000 0.9000 ( 129 PWs) bands (ev):
@ -221,11 +214,11 @@
k = 0.0000 0.3000 0.3000 ( 141 PWs) bands (ev):
8.0617 12.1194 12.8983 13.1605 13.5577 14.4026 33.5665 34.3285
8.0617 12.1194 12.8983 13.1605 13.5577 14.4026 33.5665 34.3286
k = 0.0000 0.4000 0.4000 ( 137 PWs) bands (ev):
9.5103 11.9475 12.6678 13.4442 13.4894 15.1479 30.4697 31.3729
9.5103 11.9475 12.6679 13.4442 13.4894 15.1479 30.4697 31.3730
k = 0.0000 0.5000 0.5000 ( 138 PWs) bands (ev):
@ -296,7 +289,7 @@
k = 0.0000 0.0000 0.4000 ( 133 PWs) bands (ev):
7.8659 12.5824 13.9596 14.0098 14.0098 14.8858 37.6081 37.6081
7.8659 12.5824 13.9596 14.0098 14.0098 14.8858 37.6081 38.0568
k = 0.0000 0.0000 0.5000 ( 133 PWs) bands (ev):
@ -316,7 +309,7 @@
k = 0.0000 0.0000 0.9000 ( 129 PWs) bands (ev):
10.5600 11.2974 15.4169 15.6143 15.6143 17.2558 26.4415 31.1640
10.5600 11.2974 15.4170 15.6143 15.6143 17.2558 26.4415 31.1640
k = 0.0000 0.0000 1.0000 ( 126 PWs) bands (ev):
@ -344,7 +337,7 @@
k = 0.0000 0.5000 0.5000 ( 138 PWs) bands (ev):
10.9793 12.5409 12.8230 14.0738 14.5972 17.0173 27.8128 29.1794
10.9793 12.5409 12.8230 14.0739 14.5972 17.0173 27.8128 29.1794
k = 0.0000 0.6000 0.6000 ( 136 PWs) bands (ev):
@ -392,51 +385,51 @@
Writing output data file ni.save
init_run : 0.57s CPU 0.57s WALL ( 1 calls)
electrons : 0.49s CPU 0.49s WALL ( 1 calls)
init_run : 0.20s CPU 0.25s WALL ( 1 calls)
electrons : 0.40s CPU 0.42s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.48s CPU 0.49s WALL ( 1 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
newd : 0.02s CPU 0.02s WALL ( 1 calls)
c_bands : 0.39s CPU 0.41s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
newd : 0.01s CPU 0.01s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 56 calls)
cegterg : 0.40s CPU 0.44s WALL ( 57 calls)
cegterg : 0.35s CPU 0.38s WALL ( 57 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.28s CPU 0.28s WALL ( 838 calls)
s_psi : 0.02s CPU 0.02s WALL ( 838 calls)
g_psi : 0.00s CPU 0.00s WALL ( 725 calls)
cdiaghg : 0.09s CPU 0.10s WALL ( 781 calls)
h_psi : 0.12s CPU 0.15s WALL ( 834 calls)
s_psi : 0.02s CPU 0.01s WALL ( 834 calls)
g_psi : 0.00s CPU 0.00s WALL ( 721 calls)
cdiaghg : 0.16s CPU 0.17s WALL ( 777 calls)
Called by h_psi:
h_psi:pot : 0.28s CPU 0.28s WALL ( 838 calls)
h_psi:calbec : 0.00s CPU 0.02s WALL ( 838 calls)
vloc_psi : 0.26s CPU 0.24s WALL ( 838 calls)
add_vuspsi : 0.01s CPU 0.02s WALL ( 838 calls)
h_psi:pot : 0.11s CPU 0.15s WALL ( 834 calls)
h_psi:calbec : 0.01s CPU 0.02s WALL ( 834 calls)
vloc_psi : 0.08s CPU 0.12s WALL ( 834 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 834 calls)
General routines
calbec : 0.00s CPU 0.02s WALL ( 838 calls)
calbec : 0.01s CPU 0.01s WALL ( 834 calls)
fft : 0.00s CPU 0.00s WALL ( 9 calls)
ffts : 0.00s CPU 0.00s WALL ( 2 calls)
fftw : 0.22s CPU 0.20s WALL ( 7562 calls)
fftw : 0.07s CPU 0.09s WALL ( 7554 calls)
interpolate : 0.00s CPU 0.00s WALL ( 2 calls)
davcio : 0.00s CPU 0.00s WALL ( 56 calls)
Parallel routines
fft_scatter : 0.02s CPU 0.01s WALL ( 7573 calls)
fft_scatter : 0.03s CPU 0.03s WALL ( 7565 calls)
PWSCF : 1.35s CPU 1.37s WALL
PWSCF : 1.02s CPU 1.15s WALL
This run was terminated on: 15:26: 8 21Sep2016
This run was terminated on: 13:23:27 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

187
PW/examples/example01/reference/ni.scf.cg.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 15:26:14
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:32
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -38,9 +27,11 @@
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 105 34 13 1399 266 64
Max 106 35 14 1402 267 65
Sum 421 139 55 5601 1067 259
@ -74,7 +65,7 @@
PseudoPot. # 1 for Ni read from file:
/home/pietro/trunk/espresso/pseudo/Ni.pz-nd-rrkjus.UPF
/home/pietro/espresso-svn/pseudo/Ni.pz-nd-rrkjus.UPF
MD5 check sum: bf64e4f20c74808dea28321d1ca350c3
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
@ -171,7 +162,9 @@
Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 7.87Mb
Estimated max dynamical RAM per process > 2.01Mb
Estimated total allocated dynamical RAM > 8.04Mb
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
@ -182,47 +175,47 @@
starting charge 9.99966, renormalised to 10.00000
Starting wfc are 6 randomized atomic wfcs + 3 random wfc
total cpu time spent up to now is 0.7 secs
total cpu time spent up to now is 0.5 secs
per-process dynamical memory: 12.0 Mb
per-process dynamical memory: 11.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 4.4
ethr = 1.00E-02, avg # of iterations = 4.3
total cpu time spent up to now is 1.4 secs
total cpu time spent up to now is 1.0 secs
total energy = -85.35905053 Ry
Harris-Foulkes estimate = -85.36514926 Ry
estimated scf accuracy < 0.90197125 Ry
total energy = -85.35981487 Ry
Harris-Foulkes estimate = -85.36495636 Ry
estimated scf accuracy < 0.90084164 Ry
total magnetization = 1.84 Bohr mag/cell
absolute magnetization = 1.86 Bohr mag/cell
iteration # 2 ecut= 24.00 Ry beta=0.70
CG style diagonalization
ethr = 9.02E-03, avg # of iterations = 3.2
ethr = 9.01E-03, avg # of iterations = 3.2
total cpu time spent up to now is 1.8 secs
total cpu time spent up to now is 1.3 secs
total energy = -85.54040497 Ry
Harris-Foulkes estimate = -85.83046997 Ry
estimated scf accuracy < 0.87451533 Ry
total energy = -85.54090502 Ry
Harris-Foulkes estimate = -85.82955546 Ry
estimated scf accuracy < 0.87076119 Ry
total magnetization = 0.68 Bohr mag/cell
absolute magnetization = 0.79 Bohr mag/cell
iteration # 3 ecut= 24.00 Ry beta=0.70
CG style diagonalization
ethr = 8.75E-03, avg # of iterations = 3.0
ethr = 8.71E-03, avg # of iterations = 3.0
total cpu time spent up to now is 2.2 secs
total cpu time spent up to now is 1.6 secs
total energy = -85.71087821 Ry
Harris-Foulkes estimate = -85.68403960 Ry
estimated scf accuracy < 0.04300624 Ry
total energy = -85.71085888 Ry
Harris-Foulkes estimate = -85.68409558 Ry
estimated scf accuracy < 0.04303146 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.10 Bohr mag/cell
@ -231,11 +224,11 @@
CG style diagonalization
ethr = 4.30E-04, avg # of iterations = 3.0
total cpu time spent up to now is 2.7 secs
total cpu time spent up to now is 1.9 secs
total energy = -85.72220388 Ry
Harris-Foulkes estimate = -85.72165469 Ry
estimated scf accuracy < 0.00125612 Ry
total energy = -85.72220420 Ry
Harris-Foulkes estimate = -85.72165826 Ry
estimated scf accuracy < 0.00125898 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.74 Bohr mag/cell
@ -244,62 +237,62 @@
CG style diagonalization
ethr = 1.26E-05, avg # of iterations = 3.4
total cpu time spent up to now is 3.1 secs
total cpu time spent up to now is 2.3 secs
total energy = -85.72251561 Ry
Harris-Foulkes estimate = -85.72238209 Ry
estimated scf accuracy < 0.00011864 Ry
total energy = -85.72251605 Ry
Harris-Foulkes estimate = -85.72238263 Ry
estimated scf accuracy < 0.00011729 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.71 Bohr mag/cell
iteration # 6 ecut= 24.00 Ry beta=0.70
CG style diagonalization
ethr = 1.19E-06, avg # of iterations = 3.4
ethr = 1.17E-06, avg # of iterations = 3.4
total cpu time spent up to now is 3.6 secs
total cpu time spent up to now is 2.7 secs
total energy = -85.72256131 Ry
Harris-Foulkes estimate = -85.72257047 Ry
estimated scf accuracy < 0.00002980 Ry
total energy = -85.72256135 Ry
Harris-Foulkes estimate = -85.72257028 Ry
estimated scf accuracy < 0.00002956 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.69 Bohr mag/cell
iteration # 7 ecut= 24.00 Ry beta=0.70
CG style diagonalization
ethr = 2.98E-07, avg # of iterations = 3.1
ethr = 2.96E-07, avg # of iterations = 3.1
total cpu time spent up to now is 4.1 secs
total cpu time spent up to now is 3.0 secs
total energy = -85.72256746 Ry
Harris-Foulkes estimate = -85.72256730 Ry
estimated scf accuracy < 0.00000077 Ry
Harris-Foulkes estimate = -85.72256728 Ry
estimated scf accuracy < 0.00000083 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.69 Bohr mag/cell
iteration # 8 ecut= 24.00 Ry beta=0.70
CG style diagonalization
ethr = 7.70E-09, avg # of iterations = 3.3
ethr = 8.32E-09, avg # of iterations = 3.3
total cpu time spent up to now is 4.5 secs
total cpu time spent up to now is 3.3 secs
total energy = -85.72256762 Ry
Harris-Foulkes estimate = -85.72256758 Ry
estimated scf accuracy < 0.00000011 Ry
Harris-Foulkes estimate = -85.72256757 Ry
estimated scf accuracy < 0.00000012 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.69 Bohr mag/cell
iteration # 9 ecut= 24.00 Ry beta=0.70
CG style diagonalization
ethr = 1.15E-09, avg # of iterations = 3.0
ethr = 1.20E-09, avg # of iterations = 3.1
Magnetic moment per site:
atom: 1 charge: 8.6888 magn: 0.6538 constr: 0.0000
total cpu time spent up to now is 4.9 secs
total cpu time spent up to now is 3.7 secs
End of self-consistent calculation
@ -309,90 +302,90 @@
! total energy = -85.72256763 Ry
Harris-Foulkes estimate = -85.72256763 Ry
estimated scf accuracy < 1.1E-10 Ry
estimated scf accuracy < 9.5E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.29266883 Ry
hartree contribution = 14.34697466 Ry
xc contribution = -29.60851302 Ry
one-electron contribution = 0.29267440 Ry
hartree contribution = 14.34696671 Ry
xc contribution = -29.60851062 Ry
ewald contribution = -70.75404435 Ry
smearing contrib. (-TS) = 0.00034625 Ry
smearing contrib. (-TS) = 0.00034624 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.69 Bohr mag/cell
convergence has been achieved in 9 iterations
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -21.98
-0.00014945 0.00000000 0.00000000 -21.98 0.00 0.00
0.00000000 -0.00014945 -0.00000000 0.00 -21.98 -0.00
0.00000000 -0.00000000 -0.00014945 0.00 -0.00 -21.98
total stress (Ry/bohr**3) (kbar) P= -22.01
-0.00014963 -0.00000000 -0.00000000 -22.01 -0.00 -0.00
-0.00000000 -0.00014963 0.00000000 -0.00 -22.01 0.00
-0.00000000 0.00000000 -0.00014963 -0.00 0.00 -22.01
Writing output data file ni.save
init_run : 0.68s CPU 0.68s WALL ( 1 calls)
electrons : 3.98s CPU 4.21s WALL ( 1 calls)
forces : 0.08s CPU 0.07s WALL ( 1 calls)
stress : 0.25s CPU 0.25s WALL ( 1 calls)
init_run : 0.28s CPU 0.35s WALL ( 1 calls)
electrons : 2.67s CPU 3.23s WALL ( 1 calls)
forces : 0.05s CPU 0.05s WALL ( 1 calls)
stress : 0.14s CPU 0.17s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.10s CPU 0.11s WALL ( 1 calls)
wfcinit : 0.07s CPU 0.06s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 3.09s CPU 3.29s WALL ( 9 calls)
sum_band : 0.64s CPU 0.67s WALL ( 9 calls)
v_of_rho : 0.08s CPU 0.08s WALL ( 10 calls)
newd : 0.18s CPU 0.17s WALL ( 10 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 9 calls)
c_bands : 2.21s CPU 2.73s WALL ( 9 calls)
sum_band : 0.34s CPU 0.36s WALL ( 9 calls)
v_of_rho : 0.04s CPU 0.03s WALL ( 10 calls)
newd : 0.09s CPU 0.09s WALL ( 10 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.11s CPU 0.13s WALL ( 2520 calls)
ccgdiagg : 2.39s CPU 2.47s WALL ( 1080 calls)
wfcrot : 0.74s CPU 0.84s WALL ( 1080 calls)
init_us_2 : 0.04s CPU 0.06s WALL ( 2520 calls)
ccgdiagg : 1.77s CPU 2.18s WALL ( 1080 calls)
wfcrot : 0.44s CPU 0.55s WALL ( 1080 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.01s WALL ( 1080 calls)
addusdens : 0.20s CPU 0.20s WALL ( 9 calls)
addusdens : 0.10s CPU 0.11s WALL ( 9 calls)
Called by *cgdiagg:
h_psi : 2.44s CPU 2.55s WALL ( 24787 calls)
s_psi : 0.24s CPU 0.27s WALL ( 48494 calls)
cdiaghg : 0.01s CPU 0.03s WALL ( 1080 calls)
h_psi : 1.24s CPU 1.57s WALL ( 24739 calls)
s_psi : 0.21s CPU 0.26s WALL ( 48398 calls)
cdiaghg : 0.06s CPU 0.06s WALL ( 1080 calls)
Called by h_psi:
h_psi:pot : 2.42s CPU 2.52s WALL ( 24787 calls)
h_psi:calbec : 0.19s CPU 0.18s WALL ( 24787 calls)
vloc_psi : 2.07s CPU 2.14s WALL ( 24787 calls)
add_vuspsi : 0.13s CPU 0.16s WALL ( 24787 calls)
h_1psi : 1.98s CPU 2.03s WALL ( 23707 calls)
h_psi:pot : 1.21s CPU 1.53s WALL ( 24739 calls)
h_psi:calbec : 0.18s CPU 0.25s WALL ( 24739 calls)
vloc_psi : 0.87s CPU 1.06s WALL ( 24739 calls)
add_vuspsi : 0.10s CPU 0.15s WALL ( 24739 calls)
h_1psi : 1.11s CPU 1.41s WALL ( 23659 calls)
General routines
calbec : 0.34s CPU 0.34s WALL ( 50174 calls)
fft : 0.05s CPU 0.06s WALL ( 170 calls)
calbec : 0.39s CPU 0.47s WALL ( 50078 calls)
fft : 0.02s CPU 0.04s WALL ( 170 calls)
ffts : 0.00s CPU 0.00s WALL ( 38 calls)
fftw : 1.94s CPU 2.04s WALL ( 76574 calls)
interpolate : 0.02s CPU 0.02s WALL ( 38 calls)
fftw : 0.81s CPU 0.94s WALL ( 76478 calls)
interpolate : 0.00s CPU 0.00s WALL ( 38 calls)
davcio : 0.00s CPU 0.00s WALL ( 120 calls)
Parallel routines
fft_scatter : 0.10s CPU 0.14s WALL ( 76782 calls)
fft_scatter : 0.33s CPU 0.40s WALL ( 76686 calls)
PWSCF : 5.12s CPU 5.36s WALL
PWSCF : 3.42s CPU 4.11s WALL
This run was terminated on: 15:26:19 21Sep2016
This run was terminated on: 13:23:36 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

173
PW/examples/example01/reference/ni.scf.david.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 15:26: 2
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:22
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -38,9 +27,11 @@
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 105 34 13 1399 266 64
Max 106 35 14 1402 267 65
Sum 421 139 55 5601 1067 259
@ -74,7 +65,7 @@
PseudoPot. # 1 for Ni read from file:
/home/pietro/trunk/espresso/pseudo/Ni.pz-nd-rrkjus.UPF
/home/pietro/espresso-svn/pseudo/Ni.pz-nd-rrkjus.UPF
MD5 check sum: bf64e4f20c74808dea28321d1ca350c3
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
@ -171,7 +162,9 @@
Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 8.06Mb
Estimated max dynamical RAM per process > 2.08Mb
Estimated total allocated dynamical RAM > 8.33Mb
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
@ -184,19 +177,19 @@
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 12.0 Mb
per-process dynamical memory: 11.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
ethr = 1.00E-02, avg # of iterations = 4.1
total cpu time spent up to now is 1.3 secs
total cpu time spent up to now is 1.5 secs
total energy = -85.34891838 Ry
Harris-Foulkes estimate = -85.36842614 Ry
estimated scf accuracy < 0.91597253 Ry
total energy = -85.34899729 Ry
Harris-Foulkes estimate = -85.36841190 Ry
estimated scf accuracy < 0.91586002 Ry
total magnetization = 1.85 Bohr mag/cell
absolute magnetization = 1.87 Bohr mag/cell
@ -205,11 +198,11 @@
Davidson diagonalization with overlap
ethr = 9.16E-03, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
total cpu time spent up to now is 2.0 secs
total energy = -85.52856215 Ry
Harris-Foulkes estimate = -85.84260589 Ry
estimated scf accuracy < 0.93810765 Ry
total energy = -85.52860206 Ry
Harris-Foulkes estimate = -85.84251689 Ry
estimated scf accuracy < 0.93778739 Ry
total magnetization = 0.66 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
@ -218,24 +211,24 @@
Davidson diagonalization with overlap
ethr = 9.16E-03, avg # of iterations = 1.0
total cpu time spent up to now is 2.0 secs
total cpu time spent up to now is 2.3 secs
total energy = -85.71075955 Ry
Harris-Foulkes estimate = -85.68292009 Ry
estimated scf accuracy < 0.04344060 Ry
total energy = -85.71075786 Ry
Harris-Foulkes estimate = -85.68292509 Ry
estimated scf accuracy < 0.04344373 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.10 Bohr mag/cell
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.34E-04, avg # of iterations = 1.0
ethr = 4.34E-04, avg # of iterations = 1.1
total cpu time spent up to now is 2.3 secs
total cpu time spent up to now is 2.5 secs
total energy = -85.72218448 Ry
Harris-Foulkes estimate = -85.72164183 Ry
estimated scf accuracy < 0.00123022 Ry
total energy = -85.72218507 Ry
Harris-Foulkes estimate = -85.72164211 Ry
estimated scf accuracy < 0.00123078 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.74 Bohr mag/cell
@ -246,33 +239,33 @@
total cpu time spent up to now is 2.7 secs
total energy = -85.72251033 Ry
Harris-Foulkes estimate = -85.72235681 Ry
estimated scf accuracy < 0.00019063 Ry
total energy = -85.72251065 Ry
Harris-Foulkes estimate = -85.72235762 Ry
estimated scf accuracy < 0.00018904 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.71 Bohr mag/cell
iteration # 6 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.91E-06, avg # of iterations = 1.8
ethr = 1.89E-06, avg # of iterations = 1.8
total cpu time spent up to now is 3.0 secs
total energy = -85.72256211 Ry
Harris-Foulkes estimate = -85.72257253 Ry
estimated scf accuracy < 0.00002602 Ry
total energy = -85.72256217 Ry
Harris-Foulkes estimate = -85.72257240 Ry
estimated scf accuracy < 0.00002576 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.69 Bohr mag/cell
iteration # 7 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.60E-07, avg # of iterations = 1.3
ethr = 2.58E-07, avg # of iterations = 1.3
total cpu time spent up to now is 3.4 secs
total cpu time spent up to now is 3.2 secs
total energy = -85.72256746 Ry
total energy = -85.72256747 Ry
Harris-Foulkes estimate = -85.72256750 Ry
estimated scf accuracy < 0.00000009 Ry
@ -281,12 +274,12 @@
iteration # 8 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.11E-10, avg # of iterations = 2.8
ethr = 8.88E-10, avg # of iterations = 2.8
total cpu time spent up to now is 3.8 secs
total cpu time spent up to now is 3.6 secs
total energy = -85.72256763 Ry
Harris-Foulkes estimate = -85.72256754 Ry
Harris-Foulkes estimate = -85.72256755 Ry
estimated scf accuracy < 0.00000014 Ry
total magnetization = 0.62 Bohr mag/cell
@ -294,12 +287,12 @@
iteration # 9 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.11E-10, avg # of iterations = 1.0
ethr = 8.88E-10, avg # of iterations = 1.0
Magnetic moment per site:
atom: 1 charge: 8.6888 magn: 0.6538 constr: 0.0000
total cpu time spent up to now is 4.1 secs
total cpu time spent up to now is 3.8 secs
End of self-consistent calculation
@ -309,89 +302,89 @@
! total energy = -85.72256763 Ry
Harris-Foulkes estimate = -85.72256763 Ry
estimated scf accuracy < 2.8E-09 Ry
estimated scf accuracy < 3.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.29265490 Ry
hartree contribution = 14.34699546 Ry
xc contribution = -29.60851813 Ry
one-electron contribution = 0.29265400 Ry
hartree contribution = 14.34699683 Ry
xc contribution = -29.60851855 Ry
ewald contribution = -70.75404435 Ry
smearing contrib. (-TS) = 0.00034448 Ry
smearing contrib. (-TS) = 0.00034444 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.69 Bohr mag/cell
convergence has been achieved in 9 iterations
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -21.87
-0.00014867 -0.00000000 -0.00000000 -21.87 -0.00 -0.00
-0.00000000 -0.00014867 0.00000000 -0.00 -21.87 0.00
-0.00000000 0.00000000 -0.00014867 -0.00 0.00 -21.87
-0.00014864 0.00000000 0.00000000 -21.87 0.00 0.00
0.00000000 -0.00014864 -0.00000000 0.00 -21.87 -0.00
0.00000000 -0.00000000 -0.00014864 0.00 -0.00 -21.87
Writing output data file ni.save
init_run : 0.68s CPU 0.68s WALL ( 1 calls)
electrons : 3.34s CPU 3.40s WALL ( 1 calls)
forces : 0.07s CPU 0.07s WALL ( 1 calls)
stress : 0.24s CPU 0.25s WALL ( 1 calls)
init_run : 0.26s CPU 0.52s WALL ( 1 calls)
electrons : 2.17s CPU 3.05s WALL ( 1 calls)
forces : 0.05s CPU 0.05s WALL ( 1 calls)
stress : 0.13s CPU 0.13s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.11s CPU 0.11s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
wfcinit : 0.05s CPU 0.09s WALL ( 1 calls)
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 2.44s CPU 2.48s WALL ( 9 calls)
sum_band : 0.66s CPU 0.67s WALL ( 9 calls)
v_of_rho : 0.08s CPU 0.08s WALL ( 10 calls)
newd : 0.17s CPU 0.17s WALL ( 10 calls)
mix_rho : 0.02s CPU 0.01s WALL ( 9 calls)
c_bands : 1.74s CPU 2.48s WALL ( 9 calls)
sum_band : 0.33s CPU 0.44s WALL ( 9 calls)
v_of_rho : 0.02s CPU 0.05s WALL ( 10 calls)
newd : 0.07s CPU 0.08s WALL ( 10 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.10s CPU 0.13s WALL ( 2520 calls)
cegterg : 2.31s CPU 2.32s WALL ( 1080 calls)
init_us_2 : 0.05s CPU 0.06s WALL ( 2520 calls)
cegterg : 1.63s CPU 2.34s WALL ( 1080 calls)
Called by sum_band:
sum_band:bec : 0.01s CPU 0.01s WALL ( 1080 calls)
addusdens : 0.20s CPU 0.20s WALL ( 9 calls)
addusdens : 0.10s CPU 0.13s WALL ( 9 calls)
Called by *egterg:
h_psi : 1.71s CPU 1.69s WALL ( 3255 calls)
s_psi : 0.08s CPU 0.09s WALL ( 3255 calls)
g_psi : 0.00s CPU 0.01s WALL ( 2055 calls)
cdiaghg : 0.29s CPU 0.33s WALL ( 3135 calls)
h_psi : 0.81s CPU 1.13s WALL ( 3249 calls)
s_psi : 0.07s CPU 0.08s WALL ( 3249 calls)
g_psi : 0.00s CPU 0.00s WALL ( 2049 calls)
cdiaghg : 0.54s CPU 0.78s WALL ( 3129 calls)
Called by h_psi:
h_psi:pot : 1.71s CPU 1.68s WALL ( 3255 calls)
h_psi:calbec : 0.11s CPU 0.10s WALL ( 3255 calls)
vloc_psi : 1.48s CPU 1.47s WALL ( 3255 calls)
add_vuspsi : 0.10s CPU 0.09s WALL ( 3255 calls)
h_psi:pot : 0.80s CPU 1.12s WALL ( 3249 calls)
h_psi:calbec : 0.08s CPU 0.14s WALL ( 3249 calls)
vloc_psi : 0.67s CPU 0.90s WALL ( 3249 calls)
add_vuspsi : 0.05s CPU 0.08s WALL ( 3249 calls)
General routines
calbec : 0.18s CPU 0.17s WALL ( 4935 calls)
fft : 0.07s CPU 0.06s WALL ( 170 calls)
calbec : 0.15s CPU 0.22s WALL ( 4929 calls)
fft : 0.03s CPU 0.05s WALL ( 170 calls)
ffts : 0.00s CPU 0.00s WALL ( 38 calls)
fftw : 1.48s CPU 1.49s WALL ( 56412 calls)
interpolate : 0.02s CPU 0.02s WALL ( 38 calls)
fftw : 0.61s CPU 0.88s WALL ( 56404 calls)
interpolate : 0.01s CPU 0.01s WALL ( 38 calls)
davcio : 0.00s CPU 0.00s WALL ( 120 calls)
Parallel routines
fft_scatter : 0.09s CPU 0.11s WALL ( 56620 calls)
fft_scatter : 0.29s CPU 0.52s WALL ( 56612 calls)
PWSCF : 4.48s CPU 4.54s WALL
PWSCF : 2.88s CPU 4.13s WALL
This run was terminated on: 15:26: 7 21Sep2016
This run was terminated on: 13:23:26 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

67
PW/examples/example01/reference/si.band.cg.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 15:26: 9
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:28
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -34,16 +23,18 @@
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
/home/pietro/trunk/espresso/tempdir/silicon.save/
/home/pietro/espresso-svn/tempdir/silicon.save/
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 63 63 22 682 682 152
Max 64 64 23 686 686 153
Sum 253 253 91 2733 2733 609
@ -74,7 +65,7 @@
PseudoPot. # 1 for Si read from file:
/home/pietro/trunk/espresso/pseudo//Si.pz-vbc.UPF
/home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
@ -128,10 +119,12 @@
Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 0.96Mb
Estimated max dynamical RAM per process > 0.24Mb
Estimated total allocated dynamical RAM > 0.97Mb
The potential is recalculated from file :
/home/pietro/trunk/espresso/tempdir/silicon.save/charge-density.dat
/home/pietro/espresso-svn/tempdir/silicon.save/charge-density.dat
Starting wfc are 8 randomized atomic wfcs
@ -140,7 +133,7 @@
ethr = 1.25E-08, avg # of iterations = 12.4
total cpu time spent up to now is 0.9 secs
total cpu time spent up to now is 0.5 secs
End of band structure calculation
@ -174,7 +167,7 @@
k = 0.0000 0.0000 0.7000 ( 335 PWs) bands (ev):
-3.6801 0.9502 3.6936 3.6936 6.8654 7.9924 13.8856 13.8856
-3.6801 0.9501 3.6936 3.6936 6.8654 7.9924 13.8856 13.8856
k = 0.0000 0.0000 0.8000 ( 335 PWs) bands (ev):
@ -258,48 +251,48 @@
Writing output data file silicon.save
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.77s CPU 0.79s WALL ( 1 calls)
init_run : 0.01s CPU 0.02s WALL ( 1 calls)
electrons : 0.27s CPU 0.31s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.77s CPU 0.79s WALL ( 1 calls)
c_bands : 0.27s CPU 0.31s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
ccgdiagg : 0.69s CPU 0.71s WALL ( 35 calls)
wfcrot : 0.08s CPU 0.07s WALL ( 35 calls)
ccgdiagg : 0.26s CPU 0.28s WALL ( 35 calls)
wfcrot : 0.00s CPU 0.02s WALL ( 35 calls)
Called by sum_band:
Called by *cgdiagg:
h_psi : 0.69s CPU 0.70s WALL ( 2741 calls)
h_psi : 0.14s CPU 0.19s WALL ( 2745 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 35 calls)
Called by h_psi:
h_psi:pot : 0.68s CPU 0.70s WALL ( 2741 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 2741 calls)
vloc_psi : 0.64s CPU 0.66s WALL ( 2741 calls)
add_vuspsi : 0.02s CPU 0.01s WALL ( 2741 calls)
h_1psi : 0.63s CPU 0.65s WALL ( 2706 calls)
h_psi:pot : 0.14s CPU 0.18s WALL ( 2745 calls)
h_psi:calbec : 0.02s CPU 0.03s WALL ( 2745 calls)
vloc_psi : 0.11s CPU 0.14s WALL ( 2745 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 2745 calls)
h_1psi : 0.14s CPU 0.18s WALL ( 2710 calls)
General routines
calbec : 0.04s CPU 0.03s WALL ( 5447 calls)
calbec : 0.02s CPU 0.04s WALL ( 5455 calls)
fft : 0.00s CPU 0.00s WALL ( 3 calls)
fftw : 0.61s CPU 0.62s WALL ( 5972 calls)
fftw : 0.09s CPU 0.12s WALL ( 5980 calls)
davcio : 0.00s CPU 0.00s WALL ( 28 calls)
Parallel routines
fft_scatter : 0.02s CPU 0.02s WALL ( 5975 calls)
fft_scatter : 0.03s CPU 0.04s WALL ( 5983 calls)
PWSCF : 0.96s CPU 0.99s WALL
PWSCF : 0.53s CPU 0.58s WALL
This run was terminated on: 15:26:10 21Sep2016
This run was terminated on: 13:23:28 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

69
PW/examples/example01/reference/si.band.david.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 15:25:58
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:16
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -34,16 +23,18 @@
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
/home/pietro/trunk/espresso/tempdir/silicon.save/
/home/pietro/espresso-svn/tempdir/silicon.save/
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 63 63 22 682 682 152
Max 64 64 23 686 686 153
Sum 253 253 91 2733 2733 609
@ -74,7 +65,7 @@
PseudoPot. # 1 for Si read from file:
/home/pietro/trunk/espresso/pseudo//Si.pz-vbc.UPF
/home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
@ -128,19 +119,21 @@
Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 1.16Mb
Estimated max dynamical RAM per process > 0.31Mb
Estimated total allocated dynamical RAM > 1.25Mb
The potential is recalculated from file :
/home/pietro/trunk/espresso/tempdir/silicon.save/charge-density.dat
/home/pietro/espresso-svn/tempdir/silicon.save/charge-density.dat
Starting wfc are 8 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-08, avg # of iterations = 12.0
ethr = 1.25E-08, avg # of iterations = 11.9
total cpu time spent up to now is 0.8 secs
total cpu time spent up to now is 0.6 secs
End of band structure calculation
@ -194,7 +187,7 @@
k = 0.0000 0.1000 0.1000 ( 333 PWs) bands (ev):
-5.7218 5.5181 5.8909 6.2146 8.9135 8.9856 9.0810 10.3168
-5.7218 5.5180 5.8909 6.2146 8.9135 8.9856 9.0810 10.3168
k = 0.0000 0.2000 0.2000 ( 335 PWs) bands (ev):
@ -258,47 +251,47 @@
Writing output data file silicon.save
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.65s CPU 0.66s WALL ( 1 calls)
init_run : 0.01s CPU 0.02s WALL ( 1 calls)
electrons : 0.30s CPU 0.38s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.65s CPU 0.66s WALL ( 1 calls)
c_bands : 0.30s CPU 0.38s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
cegterg : 0.57s CPU 0.60s WALL ( 28 calls)
cegterg : 0.26s CPU 0.34s WALL ( 28 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.48s CPU 0.50s WALL ( 392 calls)
g_psi : 0.00s CPU 0.00s WALL ( 336 calls)
cdiaghg : 0.04s CPU 0.05s WALL ( 364 calls)
h_psi : 0.12s CPU 0.16s WALL ( 389 calls)
g_psi : 0.00s CPU 0.00s WALL ( 333 calls)
cdiaghg : 0.08s CPU 0.09s WALL ( 361 calls)
Called by h_psi:
h_psi:pot : 0.48s CPU 0.50s WALL ( 392 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 392 calls)
vloc_psi : 0.47s CPU 0.48s WALL ( 392 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 392 calls)
h_psi:pot : 0.12s CPU 0.16s WALL ( 389 calls)
h_psi:calbec : 0.00s CPU 0.01s WALL ( 389 calls)
vloc_psi : 0.12s CPU 0.14s WALL ( 389 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 389 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 392 calls)
calbec : 0.00s CPU 0.01s WALL ( 389 calls)
fft : 0.00s CPU 0.00s WALL ( 3 calls)
fftw : 0.44s CPU 0.46s WALL ( 4382 calls)
fftw : 0.09s CPU 0.13s WALL ( 4386 calls)
davcio : 0.00s CPU 0.00s WALL ( 28 calls)
Parallel routines
fft_scatter : 0.02s CPU 0.02s WALL ( 4385 calls)
fft_scatter : 0.05s CPU 0.07s WALL ( 4389 calls)
PWSCF : 0.84s CPU 0.86s WALL
PWSCF : 0.56s CPU 0.73s WALL
This run was terminated on: 15:25:59 21Sep2016
This run was terminated on: 13:23:17 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

139
PW/examples/example01/reference/si.scf.cg.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 15:26: 8
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:27
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -37,9 +26,11 @@
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 63 63 21 682 682 132
Max 64 64 22 686 686 135
Sum 253 253 85 2733 2733 531
@ -73,7 +64,7 @@
PseudoPot. # 1 for Si read from file:
/home/pietro/trunk/espresso/pseudo/Si.pz-vbc.UPF
/home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
@ -109,16 +100,18 @@
Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 1.92Mb
Estimated max dynamical RAM per process > 0.48Mb
Estimated total allocated dynamical RAM > 1.92Mb
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 5.2 Mb
per-process dynamical memory: 3.9 Mb
Self-consistent Calculation
@ -134,45 +127,45 @@
total cpu time spent up to now is 0.1 secs
total energy = -15.84092071 Ry
Harris-Foulkes estimate = -15.86196701 Ry
estimated scf accuracy < 0.06152258 Ry
total energy = -15.84091630 Ry
Harris-Foulkes estimate = -15.86196769 Ry
estimated scf accuracy < 0.06153621 Ry
iteration # 2 ecut= 18.00 Ry beta=0.70
CG style diagonalization
ethr = 7.69E-04, avg # of iterations = 3.0
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.84402108 Ry
Harris-Foulkes estimate = -15.84433207 Ry
estimated scf accuracy < 0.00216402 Ry
total energy = -15.84402044 Ry
Harris-Foulkes estimate = -15.84433077 Ry
estimated scf accuracy < 0.00216250 Ry
iteration # 3 ecut= 18.00 Ry beta=0.70
CG style diagonalization
ethr = 2.71E-05, avg # of iterations = 3.8
ethr = 2.70E-05, avg # of iterations = 3.8
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.84450604 Ry
Harris-Foulkes estimate = -15.84454198 Ry
estimated scf accuracy < 0.00007516 Ry
total energy = -15.84450651 Ry
Harris-Foulkes estimate = -15.84454243 Ry
estimated scf accuracy < 0.00007508 Ry
iteration # 4 ecut= 18.00 Ry beta=0.70
CG style diagonalization
ethr = 9.40E-07, avg # of iterations = 4.1
ethr = 9.39E-07, avg # of iterations = 4.1
total cpu time spent up to now is 0.3 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.84452598 Ry
Harris-Foulkes estimate = -15.84452958 Ry
estimated scf accuracy < 0.00000800 Ry
Harris-Foulkes estimate = -15.84452960 Ry
estimated scf accuracy < 0.00000806 Ry
iteration # 5 ecut= 18.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-07, avg # of iterations = 3.8
ethr = 1.01E-07, avg # of iterations = 3.9
total cpu time spent up to now is 0.3 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.84452722 Ry
Harris-Foulkes estimate = -15.84452725 Ry
@ -180,9 +173,9 @@
iteration # 6 ecut= 18.00 Ry beta=0.70
CG style diagonalization
ethr = 8.47E-10, avg # of iterations = 4.5
ethr = 8.22E-10, avg # of iterations = 4.5
total cpu time spent up to now is 0.4 secs
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
@ -208,7 +201,7 @@
k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev):
-3.5491 0.3750 2.8565 4.2745
-3.5490 0.3751 2.8565 4.2745
k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev):
@ -234,77 +227,77 @@
The total energy is the sum of the following terms:
one-electron contribution = 4.79352707 Ry
hartree contribution = 1.07664126 Ry
xc contribution = -4.81493693 Ry
one-electron contribution = 4.79352741 Ry
hartree contribution = 1.07664069 Ry
xc contribution = -4.81493670 Ry
ewald contribution = -16.89975867 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000
atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000
atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -10.24
-0.00006960 -0.00000000 -0.00000000 -10.24 -0.00 -0.00
-0.00000000 -0.00006960 0.00000000 -0.00 -10.24 0.00
-0.00000000 0.00000000 -0.00006960 -0.00 0.00 -10.24
-0.00006961 0.00000000 0.00000000 -10.24 0.00 0.00
0.00000000 -0.00006961 0.00000000 0.00 -10.24 0.00
0.00000000 -0.00000000 -0.00006961 0.00 -0.00 -10.24
Writing output data file silicon.save
init_run : 0.05s CPU 0.05s WALL ( 1 calls)
electrons : 0.30s CPU 0.30s WALL ( 1 calls)
forces : 0.00s CPU 0.01s WALL ( 1 calls)
stress : 0.02s CPU 0.02s WALL ( 1 calls)
init_run : 0.01s CPU 0.02s WALL ( 1 calls)
electrons : 0.11s CPU 0.12s WALL ( 1 calls)
forces : 0.00s CPU 0.00s WALL ( 1 calls)
stress : 0.01s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.24s CPU 0.24s WALL ( 7 calls)
sum_band : 0.05s CPU 0.05s WALL ( 7 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls)
c_bands : 0.09s CPU 0.09s WALL ( 7 calls)
sum_band : 0.02s CPU 0.02s WALL ( 7 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 7 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 170 calls)
ccgdiagg : 0.20s CPU 0.19s WALL ( 70 calls)
wfcrot : 0.07s CPU 0.07s WALL ( 60 calls)
init_us_2 : 0.00s CPU 0.00s WALL ( 170 calls)
ccgdiagg : 0.08s CPU 0.07s WALL ( 70 calls)
wfcrot : 0.01s CPU 0.02s WALL ( 60 calls)
Called by sum_band:
Called by *cgdiagg:
h_psi : 0.26s CPU 0.24s WALL ( 826 calls)
h_psi : 0.06s CPU 0.06s WALL ( 828 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 60 calls)
Called by h_psi:
h_psi:pot : 0.25s CPU 0.24s WALL ( 826 calls)
h_psi:calbec : 0.00s CPU 0.01s WALL ( 826 calls)
vloc_psi : 0.24s CPU 0.23s WALL ( 826 calls)
add_vuspsi : 0.01s CPU 0.00s WALL ( 826 calls)
h_1psi : 0.19s CPU 0.18s WALL ( 766 calls)
h_psi:pot : 0.06s CPU 0.06s WALL ( 828 calls)
h_psi:calbec : 0.00s CPU 0.01s WALL ( 828 calls)
vloc_psi : 0.05s CPU 0.05s WALL ( 828 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 828 calls)
h_1psi : 0.05s CPU 0.05s WALL ( 768 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 1642 calls)
fft : 0.00s CPU 0.01s WALL ( 34 calls)
fftw : 0.26s CPU 0.24s WALL ( 2372 calls)
calbec : 0.01s CPU 0.01s WALL ( 1646 calls)
fft : 0.00s CPU 0.00s WALL ( 34 calls)
fftw : 0.05s CPU 0.05s WALL ( 2376 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 0.02s CPU 0.01s WALL ( 2406 calls)
fft_scatter : 0.02s CPU 0.02s WALL ( 2410 calls)
PWSCF : 0.43s CPU 0.44s WALL
PWSCF : 0.24s CPU 0.27s WALL
This run was terminated on: 15:26: 9 21Sep2016
This run was terminated on: 13:23:28 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

125
PW/examples/example01/reference/si.scf.david.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 15:25:58
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:16
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -37,9 +26,11 @@
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 63 63 21 682 682 132
Max 64 64 22 686 686 135
Sum 253 253 85 2733 2733 531
@ -73,7 +64,7 @@
PseudoPot. # 1 for Si read from file:
/home/pietro/trunk/espresso/pseudo/Si.pz-vbc.UPF
/home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
@ -109,7 +100,9 @@
Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 2.01Mb
Estimated max dynamical RAM per process > 0.51Mb
Estimated total allocated dynamical RAM > 2.03Mb
Initial potential from superposition of free atoms
@ -118,7 +111,7 @@
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 5.2 Mb
per-process dynamical memory: 3.9 Mb
Self-consistent Calculation
@ -134,45 +127,45 @@
total cpu time spent up to now is 0.1 secs
total energy = -15.84097088 Ry
Harris-Foulkes estimate = -15.86196437 Ry
estimated scf accuracy < 0.06140536 Ry
total energy = -15.84096534 Ry
Harris-Foulkes estimate = -15.86196485 Ry
estimated scf accuracy < 0.06142089 Ry
iteration # 2 ecut= 18.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.68E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.84406497 Ry
Harris-Foulkes estimate = -15.84436948 Ry
estimated scf accuracy < 0.00214340 Ry
total energy = -15.84406358 Ry
Harris-Foulkes estimate = -15.84436742 Ry
estimated scf accuracy < 0.00214211 Ry
iteration # 3 ecut= 18.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.68E-05, avg # of iterations = 2.5
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.84451012 Ry
Harris-Foulkes estimate = -15.84454197 Ry
estimated scf accuracy < 0.00007038 Ry
total energy = -15.84451017 Ry
Harris-Foulkes estimate = -15.84454189 Ry
estimated scf accuracy < 0.00007015 Ry
iteration # 4 ecut= 18.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.80E-07, avg # of iterations = 2.3
ethr = 8.77E-07, avg # of iterations = 2.3
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.84452625 Ry
Harris-Foulkes estimate = -15.84452923 Ry
estimated scf accuracy < 0.00000659 Ry
total energy = -15.84452626 Ry
Harris-Foulkes estimate = -15.84452921 Ry
estimated scf accuracy < 0.00000654 Ry
iteration # 5 ecut= 18.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.24E-08, avg # of iterations = 2.0
ethr = 8.17E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total cpu time spent up to now is 0.1 secs
total energy = -15.84452724 Ry
Harris-Foulkes estimate = -15.84452726 Ry
@ -180,9 +173,9 @@
iteration # 6 ecut= 18.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.13E-10, avg # of iterations = 2.7
ethr = 6.93E-10, avg # of iterations = 2.7
total cpu time spent up to now is 0.3 secs
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
@ -230,18 +223,18 @@
! total energy = -15.84452726 Ry
Harris-Foulkes estimate = -15.84452726 Ry
estimated scf accuracy < 8.4E-10 Ry
estimated scf accuracy < 8.1E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.79352630 Ry
hartree contribution = 1.07664235 Ry
xc contribution = -4.81493724 Ry
one-electron contribution = 4.79352680 Ry
hartree contribution = 1.07664155 Ry
xc contribution = -4.81493694 Ry
ewald contribution = -16.89975867 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
@ -249,7 +242,7 @@
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -10.24
-0.00006959 0.00000000 0.00000000 -10.24 0.00 0.00
@ -259,51 +252,51 @@
Writing output data file silicon.save
init_run : 0.05s CPU 0.06s WALL ( 1 calls)
electrons : 0.26s CPU 0.26s WALL ( 1 calls)
forces : 0.01s CPU 0.01s WALL ( 1 calls)
stress : 0.02s CPU 0.02s WALL ( 1 calls)
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
electrons : 0.10s CPU 0.12s WALL ( 1 calls)
forces : 0.00s CPU 0.01s WALL ( 1 calls)
stress : 0.01s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.20s CPU 0.20s WALL ( 7 calls)
sum_band : 0.05s CPU 0.05s WALL ( 7 calls)
v_of_rho : 0.00s CPU 0.01s WALL ( 7 calls)
c_bands : 0.08s CPU 0.09s WALL ( 7 calls)
sum_band : 0.01s CPU 0.02s WALL ( 7 calls)
v_of_rho : 0.01s CPU 0.00s WALL ( 7 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 170 calls)
cegterg : 0.20s CPU 0.19s WALL ( 70 calls)
init_us_2 : 0.00s CPU 0.00s WALL ( 170 calls)
cegterg : 0.08s CPU 0.08s WALL ( 70 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.20s CPU 0.20s WALL ( 215 calls)
h_psi : 0.07s CPU 0.07s WALL ( 215 calls)
g_psi : 0.00s CPU 0.00s WALL ( 135 calls)
cdiaghg : 0.01s CPU 0.01s WALL ( 195 calls)
cdiaghg : 0.00s CPU 0.01s WALL ( 195 calls)
Called by h_psi:
h_psi:pot : 0.20s CPU 0.19s WALL ( 215 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 215 calls)
vloc_psi : 0.19s CPU 0.19s WALL ( 215 calls)
add_vuspsi : 0.01s CPU 0.00s WALL ( 215 calls)
h_psi:pot : 0.07s CPU 0.07s WALL ( 215 calls)
h_psi:calbec : 0.01s CPU 0.00s WALL ( 215 calls)
vloc_psi : 0.06s CPU 0.06s WALL ( 215 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 215 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 265 calls)
fft : 0.00s CPU 0.01s WALL ( 34 calls)
fftw : 0.21s CPU 0.20s WALL ( 1952 calls)
calbec : 0.01s CPU 0.00s WALL ( 265 calls)
fft : 0.00s CPU 0.00s WALL ( 34 calls)
fftw : 0.06s CPU 0.06s WALL ( 1952 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 0.02s CPU 0.01s WALL ( 1986 calls)
fft_scatter : 0.01s CPU 0.04s WALL ( 1986 calls)
PWSCF : 0.39s CPU 0.41s WALL
PWSCF : 0.25s CPU 0.29s WALL
This run was terminated on: 15:25:58 21Sep2016
This run was terminated on: 13:23:16 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

1302
PW/examples/example01/run_xml_example
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1254
PW/examples/example02/reference/al001.mm.out
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1775
PW/examples/example02/reference/al001.rx.out
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429
PW/examples/example02/reference/co.rx.out
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@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 12:57: 5
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:37:16
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
@ -37,9 +26,11 @@
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 411 274 68 12632 6898 848
Max 414 276 70 12638 6904 854
Sum 1649 1101 277 50541 27609 3407
@ -75,7 +66,7 @@
PseudoPot. # 1 for O read from file:
/home/pietro/trunk/espresso/pseudo/O.pz-rrkjus.UPF
/home/pietro/espresso-svn/pseudo/O.pz-rrkjus.UPF
MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
@ -88,7 +79,7 @@
PseudoPot. # 2 for C read from file:
/home/pietro/trunk/espresso/pseudo/C.pz-rrkjus.UPF
/home/pietro/espresso-svn/pseudo/C.pz-rrkjus.UPF
MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
@ -122,7 +113,9 @@
Smooth grid: 13805 G-vectors FFT dimensions: ( 40, 40, 40)
Estimated max dynamical RAM per process > 18.28Mb
Estimated max dynamical RAM per process > 4.68Mb
Estimated total allocated dynamical RAM > 18.72Mb
Initial potential from superposition of free atoms
Check: negative starting charge= -0.003742
@ -132,9 +125,9 @@
negative rho (up, down): 3.742E-03 0.000E+00
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.9 secs
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 33.6 Mb
per-process dynamical memory: 13.0 Mb
Self-consistent Calculation
@ -142,49 +135,49 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 5.477E-03 0.000E+00
negative rho (up, down): 5.457E-03 0.000E+00
total cpu time spent up to now is 1.0 secs
total cpu time spent up to now is 0.7 secs
total energy = -43.00560028 Ry
Harris-Foulkes estimate = -43.13946473 Ry
estimated scf accuracy < 0.20142084 Ry
total energy = -43.00569160 Ry
Harris-Foulkes estimate = -43.13933545 Ry
estimated scf accuracy < 0.20128604 Ry
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.01E-03, avg # of iterations = 4.0
negative rho (up, down): 1.128E-02 0.000E+00
negative rho (up, down): 1.126E-02 0.000E+00
total cpu time spent up to now is 1.1 secs
total cpu time spent up to now is 0.9 secs
total energy = -42.97192905 Ry
Harris-Foulkes estimate = -43.22189611 Ry
estimated scf accuracy < 0.69794621 Ry
total energy = -42.97205789 Ry
Harris-Foulkes estimate = -43.22172221 Ry
estimated scf accuracy < 0.69708829 Ry
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.01E-03, avg # of iterations = 3.0
negative rho (up, down): 4.952E-03 0.000E+00
negative rho (up, down): 4.948E-03 0.000E+00
total cpu time spent up to now is 1.1 secs
total cpu time spent up to now is 0.9 secs
total energy = -43.09499395 Ry
Harris-Foulkes estimate = -43.09749186 Ry
estimated scf accuracy < 0.00768862 Ry
total energy = -43.09499626 Ry
Harris-Foulkes estimate = -43.09748352 Ry
estimated scf accuracy < 0.00766219 Ry
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.69E-05, avg # of iterations = 2.0
ethr = 7.66E-05, avg # of iterations = 2.0
negative rho (up, down): 4.579E-03 0.000E+00
negative rho (up, down): 4.578E-03 0.000E+00
total cpu time spent up to now is 1.2 secs
total cpu time spent up to now is 1.0 secs
total energy = -43.09571104 Ry
Harris-Foulkes estimate = -43.09617585 Ry
estimated scf accuracy < 0.00118904 Ry
total energy = -43.09571145 Ry
Harris-Foulkes estimate = -43.09617646 Ry
estimated scf accuracy < 0.00118649 Ry
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
@ -192,79 +185,79 @@
negative rho (up, down): 4.609E-03 0.000E+00
total cpu time spent up to now is 1.3 secs
total cpu time spent up to now is 1.0 secs
total energy = -43.09622618 Ry
Harris-Foulkes estimate = -43.09637952 Ry
estimated scf accuracy < 0.00054718 Ry
total energy = -43.09622678 Ry
Harris-Foulkes estimate = -43.09637987 Ry
estimated scf accuracy < 0.00054793 Ry
iteration # 6 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.47E-06, avg # of iterations = 1.0
ethr = 5.48E-06, avg # of iterations = 1.0
negative rho (up, down): 4.621E-03 0.000E+00
total cpu time spent up to now is 1.4 secs
total cpu time spent up to now is 1.1 secs
total energy = -43.09619459 Ry
Harris-Foulkes estimate = -43.09625737 Ry
estimated scf accuracy < 0.00019300 Ry
total energy = -43.09619450 Ry
Harris-Foulkes estimate = -43.09625778 Ry
estimated scf accuracy < 0.00019545 Ry
iteration # 7 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.93E-06, avg # of iterations = 3.0
ethr = 1.95E-06, avg # of iterations = 3.0
negative rho (up, down): 4.627E-03 0.000E+00
total cpu time spent up to now is 1.5 secs
total cpu time spent up to now is 1.1 secs
total energy = -43.09625490 Ry
Harris-Foulkes estimate = -43.09626006 Ry
estimated scf accuracy < 0.00001788 Ry
total energy = -43.09625486 Ry
Harris-Foulkes estimate = -43.09625992 Ry
estimated scf accuracy < 0.00001725 Ry
iteration # 8 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.79E-07, avg # of iterations = 2.0
ethr = 1.73E-07, avg # of iterations = 2.0
negative rho (up, down): 4.628E-03 0.000E+00
total cpu time spent up to now is 1.6 secs
total cpu time spent up to now is 1.2 secs
total energy = -43.09625733 Ry
Harris-Foulkes estimate = -43.09625777 Ry
estimated scf accuracy < 0.00000256 Ry
total energy = -43.09625734 Ry
Harris-Foulkes estimate = -43.09625774 Ry
estimated scf accuracy < 0.00000233 Ry
iteration # 9 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.56E-08, avg # of iterations = 3.0
ethr = 2.33E-08, avg # of iterations = 3.0
negative rho (up, down): 4.628E-03 0.000E+00
total cpu time spent up to now is 1.7 secs
total cpu time spent up to now is 1.2 secs
total energy = -43.09625759 Ry
Harris-Foulkes estimate = -43.09625770 Ry
estimated scf accuracy < 0.00000039 Ry
Harris-Foulkes estimate = -43.09625769 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 10 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.87E-09, avg # of iterations = 3.0
ethr = 3.41E-09, avg # of iterations = 3.0
negative rho (up, down): 4.628E-03 0.000E+00
total cpu time spent up to now is 1.8 secs
total cpu time spent up to now is 1.3 secs
total energy = -43.09625765 Ry
Harris-Foulkes estimate = -43.09625769 Ry
estimated scf accuracy < 0.00000012 Ry
total energy = -43.09625764 Ry
Harris-Foulkes estimate = -43.09625770 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 11 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.21E-09, avg # of iterations = 2.0
ethr = 1.26E-09, avg # of iterations = 2.0
negative rho (up, down): 4.627E-03 0.000E+00
total cpu time spent up to now is 1.9 secs
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
@ -280,33 +273,33 @@
The total energy is the sum of the following terms:
one-electron contribution = -64.82285755 Ry
hartree contribution = 33.55249169 Ry
xc contribution = -9.77009205 Ry
one-electron contribution = -64.82286139 Ry
hartree contribution = 33.55249734 Ry
xc contribution = -9.77009386 Ry
ewald contribution = -2.05579972 Ry
convergence has been achieved in 11 iterations
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 2 force = -0.21586732 0.00000000 0.00000000
atom 2 type 1 force = 0.21586732 0.00000000 0.00000000
atom 1 type 2 force = -0.21586909 0.00000000 0.00000000
atom 2 type 1 force = 0.21586909 0.00000000 0.00000000
Total force = 0.215867 Total SCF correction = 0.000096
Total force = 0.215869 Total SCF correction = 0.000092
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
energy new = -43.0962576366 Ry
energy new = -43.0962576376 Ry
new trust radius = 0.2158673240 bohr
new trust radius = 0.2158690910 bohr
new conv_thr = 0.0000001000 Ry
ATOMIC_POSITIONS (bohr)
C 2.040132676 0.000000000 0.000000000
C 2.040130909 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
@ -317,11 +310,10 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
Check: negative starting charge= -0.003805
negative rho (up, down): 4.684E-03 0.000E+00
step counter value is 1
total cpu time spent up to now is 2.1 secs
total cpu time spent up to now is 1.5 secs
per-process dynamical memory: 40.0 Mb
per-process dynamical memory: 14.8 Mb
Self-consistent Calculation
@ -331,11 +323,11 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 5.192E-03 0.000E+00
total cpu time spent up to now is 2.2 secs
total cpu time spent up to now is 1.6 secs
total energy = -43.09139550 Ry
Harris-Foulkes estimate = -43.10568009 Ry
estimated scf accuracy < 0.02449815 Ry
total energy = -43.09139545 Ry
Harris-Foulkes estimate = -43.10567908 Ry
estimated scf accuracy < 0.02449684 Ry
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
@ -343,11 +335,11 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.955E-03 0.000E+00
total cpu time spent up to now is 2.3 secs
total cpu time spent up to now is 1.6 secs
total energy = -43.09628237 Ry
Harris-Foulkes estimate = -43.09715964 Ry
estimated scf accuracy < 0.00175737 Ry
total energy = -43.09628192 Ry
Harris-Foulkes estimate = -43.09715901 Ry
estimated scf accuracy < 0.00175708 Ry
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
@ -355,11 +347,11 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.888E-03 0.000E+00
total cpu time spent up to now is 2.4 secs
total cpu time spent up to now is 1.7 secs
total energy = -43.09658716 Ry
Harris-Foulkes estimate = -43.09672037 Ry
estimated scf accuracy < 0.00023363 Ry
total energy = -43.09658665 Ry
Harris-Foulkes estimate = -43.09671990 Ry
estimated scf accuracy < 0.00023369 Ry
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
@ -367,11 +359,11 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.845E-03 0.000E+00
total cpu time spent up to now is 2.5 secs
total cpu time spent up to now is 1.7 secs
total energy = -43.09662102 Ry
Harris-Foulkes estimate = -43.09671837 Ry
estimated scf accuracy < 0.00022974 Ry
total energy = -43.09662054 Ry
Harris-Foulkes estimate = -43.09671785 Ry
estimated scf accuracy < 0.00022963 Ry
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
@ -379,10 +371,10 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.859E-03 0.000E+00
total cpu time spent up to now is 2.5 secs
total cpu time spent up to now is 1.8 secs
total energy = -43.09666009 Ry
Harris-Foulkes estimate = -43.09666056 Ry
total energy = -43.09665960 Ry
Harris-Foulkes estimate = -43.09666006 Ry
estimated scf accuracy < 0.00000116 Ry
iteration # 6 ecut= 24.00 Ry beta=0.70
@ -391,10 +383,10 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.857E-03 0.000E+00
total cpu time spent up to now is 2.6 secs
total cpu time spent up to now is 1.8 secs
total energy = -43.09666343 Ry
Harris-Foulkes estimate = -43.09666533 Ry
total energy = -43.09666294 Ry
Harris-Foulkes estimate = -43.09666483 Ry
estimated scf accuracy < 0.00000491 Ry
iteration # 7 ecut= 24.00 Ry beta=0.70
@ -403,10 +395,10 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.856E-03 0.000E+00
total cpu time spent up to now is 2.7 secs
total cpu time spent up to now is 1.9 secs
total energy = -43.09666407 Ry
Harris-Foulkes estimate = -43.09666408 Ry
total energy = -43.09666358 Ry
Harris-Foulkes estimate = -43.09666359 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 8 ecut= 24.00 Ry beta=0.70
@ -415,10 +407,10 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.856E-03 0.000E+00
total cpu time spent up to now is 2.8 secs
total cpu time spent up to now is 1.9 secs
total energy = -43.09666405 Ry
Harris-Foulkes estimate = -43.09666408 Ry
total energy = -43.09666356 Ry
Harris-Foulkes estimate = -43.09666359 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 9 ecut= 24.00 Ry beta=0.70
@ -427,50 +419,50 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.856E-03 0.000E+00
total cpu time spent up to now is 2.9 secs
total cpu time spent up to now is 2.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-29.6438 -13.3825 -11.8960 -11.8960 -8.2540
-29.6438 -13.3825 -11.8961 -11.8961 -8.2540
highest occupied level (ev): -8.2540
! total energy = -43.09666402 Ry
Harris-Foulkes estimate = -43.09666405 Ry
! total energy = -43.09666353 Ry
Harris-Foulkes estimate = -43.09666356 Ry
estimated scf accuracy < 0.00000004 Ry
The total energy is the sum of the following terms:
one-electron contribution = -68.53874957 Ry
hartree contribution = 35.29195951 Ry
xc contribution = -9.98620478 Ry
ewald contribution = 0.13633082 Ry
one-electron contribution = -68.53878253 Ry
hartree contribution = 35.29197503 Ry
xc contribution = -9.98620676 Ry
ewald contribution = 0.13635074 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 2 force = 0.27831987 0.00000000 0.00000000
atom 2 type 1 force = -0.27831987 0.00000000 0.00000000
atom 1 type 2 force = 0.27832570 0.00000000 0.00000000
atom 2 type 1 force = -0.27832570 0.00000000 0.00000000
Total force = 0.278320 Total SCF correction = 0.000174
Total force = 0.278326 Total SCF correction = 0.000174
number of scf cycles = 2
number of bfgs steps = 1
energy old = -43.0962576366 Ry
energy new = -43.0966640234 Ry
energy old = -43.0962576376 Ry
energy new = -43.0966635313 Ry
CASE: energy _new > energy _old
new trust radius = 0.1088832316 bohr
new trust radius = 0.1088829449 bohr
new conv_thr = 0.0000001000 Ry
ATOMIC_POSITIONS (bohr)
C 2.147116768 0.000000000 0.000000000
C 2.147117055 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
@ -481,11 +473,10 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
Check: negative starting charge= -0.003773
negative rho (up, down): 4.842E-03 0.000E+00
step counter value is 2
total cpu time spent up to now is 3.1 secs
total cpu time spent up to now is 2.2 secs
per-process dynamical memory: 40.0 Mb
per-process dynamical memory: 14.8 Mb
Self-consistent Calculation
@ -495,11 +486,11 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.520E-03 0.000E+00
total cpu time spent up to now is 3.2 secs
total cpu time spent up to now is 2.2 secs
total energy = -43.10821922 Ry
Harris-Foulkes estimate = -43.11218663 Ry
estimated scf accuracy < 0.00675992 Ry
total energy = -43.10821916 Ry
Harris-Foulkes estimate = -43.11218673 Ry
estimated scf accuracy < 0.00676019 Ry
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
@ -507,11 +498,11 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.658E-03 0.000E+00
total cpu time spent up to now is 3.3 secs
total cpu time spent up to now is 2.3 secs
total energy = -43.10959197 Ry
total energy = -43.10959196 Ry
Harris-Foulkes estimate = -43.10983997 Ry
estimated scf accuracy < 0.00050199 Ry
estimated scf accuracy < 0.00050201 Ry
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
@ -519,7 +510,7 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.677E-03 0.000E+00
total cpu time spent up to now is 3.4 secs
total cpu time spent up to now is 2.3 secs
total energy = -43.10966825 Ry
Harris-Foulkes estimate = -43.10974309 Ry
@ -531,10 +522,10 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.718E-03 0.000E+00
total cpu time spent up to now is 3.5 secs
total cpu time spent up to now is 2.4 secs
total energy = -43.10970195 Ry
Harris-Foulkes estimate = -43.10971899 Ry
Harris-Foulkes estimate = -43.10971898 Ry
estimated scf accuracy < 0.00004377 Ry
iteration # 5 ecut= 24.00 Ry beta=0.70
@ -543,10 +534,10 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.714E-03 0.000E+00
total cpu time spent up to now is 3.6 secs
total cpu time spent up to now is 2.4 secs
total energy = -43.10970922 Ry
Harris-Foulkes estimate = -43.10970930 Ry
Harris-Foulkes estimate = -43.10970929 Ry
estimated scf accuracy < 0.00000025 Ry
iteration # 6 ecut= 24.00 Ry beta=0.70
@ -555,10 +546,10 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.716E-03 0.000E+00
total cpu time spent up to now is 3.7 secs
total cpu time spent up to now is 2.5 secs
total energy = -43.10970984 Ry
Harris-Foulkes estimate = -43.10971033 Ry
Harris-Foulkes estimate = -43.10971032 Ry
estimated scf accuracy < 0.00000114 Ry
iteration # 7 ecut= 24.00 Ry beta=0.70
@ -567,7 +558,7 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.716E-03 0.000E+00
total cpu time spent up to now is 3.8 secs
total cpu time spent up to now is 2.5 secs
End of self-consistent calculation
@ -578,39 +569,39 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
highest occupied level (ev): -8.3870
! total energy = -43.10971003 Ry
Harris-Foulkes estimate = -43.10971004 Ry
Harris-Foulkes estimate = -43.10971003 Ry
estimated scf accuracy < 5.7E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -66.62245612 Ry
hartree contribution = 34.39338293 Ry
xc contribution = -9.87308962 Ry
ewald contribution = -1.00754722 Ry
one-electron contribution = -66.62245119 Ry
hartree contribution = 34.39338063 Ry
xc contribution = -9.87308934 Ry
ewald contribution = -1.00755013 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 2 force = -0.01606254 0.00000000 0.00000000
atom 2 type 1 force = 0.01606254 0.00000000 0.00000000
atom 1 type 2 force = -0.01606318 0.00000000 0.00000000
atom 2 type 1 force = 0.01606318 0.00000000 0.00000000
Total force = 0.016063 Total SCF correction = 0.000036
number of scf cycles = 3
number of bfgs steps = 1
energy old = -43.0962576366 Ry
energy new = -43.1097100349 Ry
energy old = -43.0962576376 Ry
energy new = -43.1097100303 Ry
CASE: energy _new < energy _old
new trust radius = 0.0087532489 bohr
new trust radius = 0.0087535272 bohr
new conv_thr = 0.0000000161 Ry
ATOMIC_POSITIONS (bohr)
C 2.138363519 0.000000000 0.000000000
C 2.138363528 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
@ -621,11 +612,10 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
Check: negative starting charge= -0.003775
negative rho (up, down): 4.717E-03 0.000E+00
step counter value is 3
total cpu time spent up to now is 4.0 secs
total cpu time spent up to now is 2.8 secs
per-process dynamical memory: 40.0 Mb
per-process dynamical memory: 14.8 Mb
Self-consistent Calculation
@ -635,7 +625,7 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.739E-03 0.000E+00
total cpu time spent up to now is 4.1 secs
total cpu time spent up to now is 2.9 secs
total energy = -43.10975503 Ry
Harris-Foulkes estimate = -43.10977925 Ry
@ -647,7 +637,7 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.729E-03 0.000E+00
total cpu time spent up to now is 4.2 secs
total cpu time spent up to now is 2.9 secs
total energy = -43.10976393 Ry
Harris-Foulkes estimate = -43.10976609 Ry
@ -659,7 +649,7 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.724E-03 0.000E+00
total cpu time spent up to now is 4.3 secs
total cpu time spent up to now is 3.0 secs
total energy = -43.10976473 Ry
Harris-Foulkes estimate = -43.10976480 Ry
@ -671,7 +661,7 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.724E-03 0.000E+00
total cpu time spent up to now is 4.4 secs
total cpu time spent up to now is 3.0 secs
total energy = -43.10976477 Ry
Harris-Foulkes estimate = -43.10976497 Ry
@ -683,7 +673,7 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.724E-03 0.000E+00
total cpu time spent up to now is 4.5 secs
total cpu time spent up to now is 3.1 secs
total energy = -43.10976479 Ry
Harris-Foulkes estimate = -43.10976482 Ry
@ -695,7 +685,7 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.724E-03 0.000E+00
total cpu time spent up to now is 4.5 secs
total cpu time spent up to now is 3.1 secs
End of self-consistent calculation
@ -711,34 +701,34 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
The total energy is the sum of the following terms:
one-electron contribution = -66.77348339 Ry
hartree contribution = 34.46400571 Ry
xc contribution = -9.88185976 Ry
ewald contribution = -0.91842737 Ry
one-electron contribution = -66.77348324 Ry
hartree contribution = 34.46400565 Ry
xc contribution = -9.88185975 Ry
ewald contribution = -0.91842746 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 2 force = 0.00390085 0.00000000 0.00000000
atom 2 type 1 force = -0.00390085 0.00000000 0.00000000
atom 1 type 2 force = 0.00390083 0.00000000 0.00000000
atom 2 type 1 force = -0.00390083 0.00000000 0.00000000
Total force = 0.003901 Total SCF correction = 0.000041
number of scf cycles = 4
number of bfgs steps = 2
energy old = -43.1097100349 Ry
energy old = -43.1097100303 Ry
energy new = -43.1097648097 Ry
CASE: energy _new < energy _old
new trust radius = 0.0017103869 bohr
new trust radius = 0.0017103793 bohr
new conv_thr = 0.0000000010 Ry
ATOMIC_POSITIONS (bohr)
C 2.140073906 0.000000000 0.000000000
C 2.140073907 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
@ -749,11 +739,10 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
Check: negative starting charge= -0.003775
negative rho (up, down): 4.724E-03 0.000E+00
step counter value is 4
total cpu time spent up to now is 4.7 secs
total cpu time spent up to now is 3.3 secs
per-process dynamical memory: 40.0 Mb
per-process dynamical memory: 14.8 Mb
Self-consistent Calculation
@ -769,7 +758,7 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.720E-03 0.000E+00
total cpu time spent up to now is 4.9 secs
total cpu time spent up to now is 3.4 secs
total energy = -43.10976763 Ry
Harris-Foulkes estimate = -43.10976855 Ry
@ -781,7 +770,7 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.722E-03 0.000E+00
total cpu time spent up to now is 5.0 secs
total cpu time spent up to now is 3.4 secs
total energy = -43.10976797 Ry
Harris-Foulkes estimate = -43.10976803 Ry
@ -793,7 +782,7 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.722E-03 0.000E+00
total cpu time spent up to now is 5.1 secs
total cpu time spent up to now is 3.5 secs
total energy = -43.10976799 Ry
Harris-Foulkes estimate = -43.10976800 Ry
@ -805,7 +794,7 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.723E-03 0.000E+00
total cpu time spent up to now is 5.2 secs
total cpu time spent up to now is 3.5 secs
total energy = -43.10976799 Ry
Harris-Foulkes estimate = -43.10976800 Ry
@ -817,7 +806,7 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
negative rho (up, down): 4.723E-03 0.000E+00
total cpu time spent up to now is 5.2 secs
total cpu time spent up to now is 3.6 secs
End of self-consistent calculation
@ -833,17 +822,17 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
The total energy is the sum of the following terms:
one-electron contribution = -66.74374711 Ry
hartree contribution = 34.44998694 Ry
one-electron contribution = -66.74374710 Ry
hartree contribution = 34.44998693 Ry
xc contribution = -9.88010666 Ry
ewald contribution = -0.93590116 Ry
ewald contribution = -0.93590117 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 2 force = -0.00006319 0.00000000 0.00000000
atom 2 type 1 force = 0.00006319 0.00000000 0.00000000
atom 1 type 2 force = -0.00006320 0.00000000 0.00000000
atom 2 type 1 force = 0.00006320 0.00000000 0.00000000
Total force = 0.000063 Total SCF correction = 0.000008
SCF correction compared to forces is large: reduce conv_thr to get better values
@ -857,7 +846,7 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
Begin final coordinates
ATOMIC_POSITIONS (bohr)
C 2.140073906 0.000000000 0.000000000
C 2.140073907 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
End final coordinates
@ -865,57 +854,57 @@ End final coordinates
Writing output data file CO.save
init_run : 0.78s CPU 0.79s WALL ( 1 calls)
electrons : 3.57s CPU 3.59s WALL ( 5 calls)
update_pot : 0.26s CPU 0.27s WALL ( 4 calls)
forces : 0.31s CPU 0.32s WALL ( 5 calls)
init_run : 0.36s CPU 0.49s WALL ( 1 calls)
electrons : 1.72s CPU 2.00s WALL ( 5 calls)
update_pot : 0.30s CPU 0.35s WALL ( 4 calls)
forces : 0.24s CPU 0.25s WALL ( 5 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.04s CPU 0.05s WALL ( 1 calls)
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.06s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 0.82s CPU 0.82s WALL ( 39 calls)
sum_band : 1.24s CPU 1.25s WALL ( 39 calls)
v_of_rho : 0.44s CPU 0.45s WALL ( 43 calls)
newd : 0.82s CPU 0.84s WALL ( 43 calls)
mix_rho : 0.20s CPU 0.20s WALL ( 39 calls)
c_bands : 0.40s CPU 0.47s WALL ( 39 calls)
sum_band : 0.63s CPU 0.70s WALL ( 39 calls)
v_of_rho : 0.18s CPU 0.22s WALL ( 43 calls)
newd : 0.36s CPU 0.43s WALL ( 43 calls)
mix_rho : 0.09s CPU 0.09s WALL ( 39 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.03s WALL ( 79 calls)
regterg : 0.79s CPU 0.79s WALL ( 39 calls)
init_us_2 : 0.01s CPU 0.01s WALL ( 79 calls)
regterg : 0.38s CPU 0.45s WALL ( 39 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 39 calls)
addusdens : 0.77s CPU 0.77s WALL ( 39 calls)
addusdens : 0.45s CPU 0.47s WALL ( 39 calls)
Called by *egterg:
h_psi : 0.69s CPU 0.69s WALL ( 145 calls)
s_psi : 0.01s CPU 0.01s WALL ( 145 calls)
h_psi : 0.35s CPU 0.40s WALL ( 145 calls)
s_psi : 0.00s CPU 0.01s WALL ( 145 calls)
g_psi : 0.00s CPU 0.00s WALL ( 105 calls)
rdiaghg : 0.00s CPU 0.01s WALL ( 139 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 139 calls)
Called by h_psi:
h_psi:pot : 0.69s CPU 0.69s WALL ( 145 calls)
h_psi:calbec : 0.03s CPU 0.05s WALL ( 145 calls)
vloc_psi : 0.64s CPU 0.63s WALL ( 145 calls)
h_psi:pot : 0.34s CPU 0.40s WALL ( 145 calls)
h_psi:calbec : 0.01s CPU 0.02s WALL ( 145 calls)
vloc_psi : 0.32s CPU 0.37s WALL ( 145 calls)
add_vuspsi : 0.02s CPU 0.01s WALL ( 145 calls)
General routines
calbec : 0.05s CPU 0.07s WALL ( 204 calls)
fft : 0.89s CPU 0.85s WALL ( 385 calls)
ffts : 0.10s CPU 0.11s WALL ( 82 calls)
fftw : 0.69s CPU 0.68s WALL ( 851 calls)
interpolate : 0.32s CPU 0.32s WALL ( 82 calls)
calbec : 0.02s CPU 0.02s WALL ( 204 calls)
fft : 0.41s CPU 0.53s WALL ( 385 calls)
ffts : 0.06s CPU 0.06s WALL ( 82 calls)
fftw : 0.33s CPU 0.42s WALL ( 851 calls)
interpolate : 0.16s CPU 0.16s WALL ( 82 calls)
davcio : 0.00s CPU 0.00s WALL ( 5 calls)
Parallel routines
fft_scatter : 0.08s CPU 0.10s WALL ( 1318 calls)
fft_scatter : 0.27s CPU 0.43s WALL ( 1318 calls)
PWSCF : 5.30s CPU 5.36s WALL
PWSCF : 3.17s CPU 3.74s WALL
This run was terminated on: 12:57:10 21Sep2016
This run was terminated on: 13:37:19 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

498
PW/examples/example02/run_xml_example
View File

@ -1,498 +0,0 @@
#!/bin/sh
# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
EXAMPLE_DIR=`pwd`
# check whether ECHO has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to use pw.x to compute the equilibrium geometry"
$ECHO "of a simple molecule, CO, and of an Al (001) slab."
$ECHO "In the latter case the relaxation is performed in two ways:"
$ECHO "1) using the quasi-Newton BFGS algorithm"
$ECHO "2) using a damped dynamics algorithm."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x"
PSEUDO_LIST=" O.pz-rrkjus.UPF C.pz-rrkjus.UPF Al.pz-vbc.UPF "
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
$ECHO " checking that needed directories and files exist...\c"
# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
if test ! -d $DIR ; then
$ECHO
$ECHO "ERROR: $DIR not existent or not a directory"
$ECHO "Aborting"
exit 1
fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
if test ! -d $DIR ; then
mkdir $DIR
fi
done
cd $EXAMPLE_DIR/results
# check for executables
for FILE in $BIN_LIST ; do
if test ! -x $BIN_DIR/$FILE ; then
$ECHO
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
$ECHO "Aborting"
exit 1
fi
done
# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
if test ! -r $PSEUDO_DIR/$FILE ; then
$ECHO
$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
$WGET $PSEUDO_DIR/$FILE \
http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null
fi
if test $? != 0; then
$ECHO
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
$ECHO "Aborting"
exit 1
fi
done
$ECHO " done"
# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
# self-consistent calculation
cat > co.rx.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>
<input calculation="relax" prefix="CO">
<cell type="matrix" sym="cubic" units="angstrom">
<matrix>
<real rank="2" n1="3" n2="3">
12.0 0.0 0.0
0.0 12.0 0.0
0.0 0.0 12.0
</real>
</matrix>
</cell>
<atomic_species ntyp="2">
<specie name="O">
<property name="mass">
<real>1.00</real>
</property>
<property name="pseudofile">
<string>O.pz-rrkjus.UPF</string>
</property>
</specie>
<specie name="C">
<property name="mass">
<real>1.00</real>
</property>
<property name="pseudofile">
<string>C.pz-rrkjus.UPF</string>
</property>
</specie>
</atomic_species>
<atomic_list units="bohr" nat="2" >
<atom name="C">
<position>
<real rank="1" n1="3">
2.256 0.0 0.0
</real>
</position>
</atom>
<atom name="O">
<position ifx="0" ify="0" ifz="0">
<real rank="1" n1="3">
0.000 0.0 0.0
</real>
</position>
</atom>
</atomic_list>
<field name="InputOutput">
<parameter name="pseudo_dir">
<string>$PSEUDO_DIR/</string>
</parameter>
<parameter name="outdir">
<string>$TMP_DIR/</string>
</parameter>
</field>
<field name="Numerics">
<parameter name="ecutwfc">
<real>24.D0</real>
</parameter>
<parameter name="ecutrho">
<real>144.D0</real>
</parameter>
<parameter name="conv_thr">
<real>1.D-7</real>
</parameter>
<parameter name="mixing_beta">
<real>0.7D0</real>
</parameter>
</field>
<k_points type="gamma">
</k_points>
</input>
EOF
$ECHO " running the geometry relaxation for CO...\c"
$PW_COMMAND < co.rx.xml > co.rx.out
check_failure $?
$ECHO " done"
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
# self-consistent calculation
cat > al001.rx.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>
<input calculation="relax">
<cell type="qecell">
<qecell ibrav="6" alat="5.3033D0">
<real rank="1" n1="5">
0.0 8.D0 0.0 0.0 0.0
</real>
</qecell>
</cell>
<atomic_species ntyp="1">
<specie name="Al">
<property name="mass">
<real>1.0</real>
</property>
<property name="pseudofile">
<string>Al.pz-vbc.UPF</string>
</property>
</specie>
</atomic_species>
<atomic_list units="alat" nat="7" >
<atom name="Al">
<position>
<real rank="1" n1="3">
0.5000000 0.5000000 -2.121320
</real>
</position>
</atom>
<atom name="Al">
<position>
<real rank="1" n1="3">
0.0000000 0.0000000 -1.414213
</real>
</position>
</atom>
<atom name="Al">
<position>
<real rank="1" n1="3">
0.5000000 0.5000000 -0.707107
</real>
</position>
</atom>
<atom name="Al">
<position>
<real rank="1" n1="3">
0.0000000 0.0000000 0.000000
</real>
</position>
</atom>
<atom name="Al">
<position>
<real rank="1" n1="3">
0.5000000 0.5000000 0.707107
</real>
</position>
</atom>
<atom name="Al">
<position>
<real rank="1" n1="3">
0.0000000 0.0000000 1.414213
</real>
</position>
</atom>
<atom name="Al">
<position>
<real rank="1" n1="3">
0.5000000 0.5000000 2.121320
</real>
</position>
</atom>
</atomic_list>
<field name="InputOutput">
<parameter name="pseudo_dir">
<string>$PSEUDO_DIR</string>
</parameter>
<parameter name="outdir">
<string>$TMP_DIR</string>
</parameter>
</field>
<field name="Numerics">
<parameter name="ecutwfc">
<real>12.D0</real>
</parameter>
<parameter name="conv_thr">
<real>1.D-6</real>
</parameter>
<parameter name="mixing_beta">
<real>0.3D0</real>
</parameter>
</field>
<field name="Options">
<parameter name="occupations">
<string>smearing</string>
</parameter>
<parameter name="smearing">
<string>methfessel-paxton</string>
</parameter>
<parameter name="degauss">
<real>0.05D0</real>
</parameter>
</field>
<field name="RELAX">
<parameter name="bfgs_ndim">
<integer>3</integer>
</parameter>
</field>
<k_points type="tpiba">
<mesh npoints="3">
<real rank="2" n1="4" n2="3">
0.125 0.125 0.0 1.0
0.125 0.375 0.0 2.0
0.375 0.375 0.0 1.0
</real>
</mesh>
</k_points>
</input>
EOF
$ECHO " running the geometry relaxation for Al (001) using BFGS...\c"
$PW_COMMAND < al001.rx.xml > al001.rx.out
check_failure $?
$ECHO " done"
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
# self-consistent calculation
rm -f e eal ave p avec tv
cat > al001.mm.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>
<input calculation="relax">
<cell type="qecell">
<qecell ibrav="6" alat="5.3033D0">
<real rank="1" n1="5">
0.0 8.D0 0.0 0.0 0.0
</real>
</qecell>
</cell>
<atomic_species ntyp="1">
<specie name="Al">
<property name="mass">
<real>1.D0</real>
</property>
<property name="pseudofile">
<string>Al.pz-vbc.UPF</string>
</property>
</specie>
</atomic_species>
<atomic_list units="alat" nat="7" >
<atom name="Al">
<position>
<real rank="1" n1="3">
0.5000000 0.5000000 -2.121320
</real>
</position>
</atom>
<atom name="Al">
<position>
<real rank="1" n1="3">
0.0000000 0.0000000 -1.414213
</real>
</position>
</atom>
<atom name="Al">
<position>
<real rank="1" n1="3">
0.5000000 0.5000000 -0.707107
</real>
</position>
</atom>
<atom name="Al">
<position>
<real rank="1" n1="3">
0.0000000 0.0000000 0.000000
</real>
</position>
</atom>
<atom name="Al">
<position>
<real rank="1" n1="3">
0.5000000 0.5000000 0.707107
</real>
</position>
</atom>
<atom name="Al">
<position>
<real rank="1" n1="3">
0.0000000 0.0000000 1.414213
</real>
</position>
</atom>
<atom name="Al">
<position>
<real rank="1" n1="3">
0.5000000 0.5000000 2.121320
</real>
</position>
</atom>
</atomic_list>
<field name="InputOutput">
<parameter name="pseudo_dir">
<string>$PSEUDO_DIR/</string>
</parameter>
<parameter name="outdir">
<string>$TMP_DIR/</string>
</parameter>
</field>
<field name="Numerics">
<parameter name="ecutwfc">
<real>12.D0</real>
</parameter>
<parameter name="conv_thr">
<real>1.D-7</real>
</parameter>
<parameter name="mixing_beta">
<real>0.3D0</real>
</parameter>
</field>
<field name="Options">
<parameter name="occupations">
<string>smearing</string>
</parameter>
<parameter name="smearing">
<string>methfessel-paxton</string>
</parameter>
<parameter name="degauss">
<real>0.05D0</real>
</parameter>
</field>
<field name="RELAX">
<parameter name="ion_dynamics">
<string>damp</string>
</parameter>
<parameter name="wfc_extrapolation">
<string>second_order</string>
</parameter>
<parameter name="pot_extrapolation">
<string>second_order</string>
</parameter>
<parameter name="dt">
<real>30.D0</real>
</parameter>
</field>
<k_points type="tpiba">
<mesh npoints="3">
<real rank="2" n1="4" n2="3">
0.125 0.125 0.0 1.0
0.125 0.375 0.0 2.0
0.375 0.375 0.0 1.0
</real>
</mesh>
</k_points>
</input>
EOF
$ECHO " running the geometry relaxation for Al (001) using damped MD...\c"
$PW_COMMAND < al001.mm.xml > al001.mm.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR: done"

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PW/examples/example03/reference/si.md2.out
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PW/examples/example03/reference/si.md2_G3X.out
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PW/examples/example03/reference/si.md8.out
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557
PW/examples/example03/run_xml_example
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@ -1,557 +0,0 @@
#!/bin/sh
# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
EXAMPLE_DIR=`pwd`
# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to use pw.x to perform molecular dynamics for"
$ECHO "2- and 8-atom cells of Si starting with compressed bonds along (111)."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x"
PSEUDO_LIST="Si.pz-vbc.UPF"
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
$ECHO " checking that needed directories and files exist...\c"
# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
if test ! -d $DIR ; then
$ECHO
$ECHO "ERROR: $DIR not existent or not a directory"
$ECHO "Aborting"
exit 1
fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
if test ! -d $DIR ; then
mkdir $DIR
fi
done
cd $EXAMPLE_DIR/results
# check for executables
for FILE in $BIN_LIST ; do
if test ! -x $BIN_DIR/$FILE ; then
$ECHO
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
$ECHO "Aborting"
exit 1
fi
done
# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
if test ! -r $PSEUDO_DIR/$FILE ; then
$ECHO
$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
$WGET $PSEUDO_DIR/$FILE \
http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null
fi
if test $? != 0; then
$ECHO
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
$ECHO "Aborting"
exit 1
fi
done
$ECHO " done"
# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
# MD in a 2-atom cell
cat > si.md2.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>
<input calculation="md">
<cell type="qecell">
<qecell ibrav="2" alat="10.18">
<real rank="1" n1="5">
0.0 0.0 0.0 0.0 0.0
</real>
</qecell>
</cell>
<atomic_species ntyp="1">
<specie name="Si">
<property name="mass">
<real>28.086</real>
</property>
<property name="pseudofile">
<string>Si.pz-vbc.UPF</string>
</property>
</specie>
</atomic_species>
<atomic_list units="alat" nat="2" >
<atom name="Si">
<position>
<real rank="1" n1="3">
-0.123 -0.123 -0.123
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
0.123 0.123 0.123
</real>
</position>
</atom>
</atomic_list>
<field name="InputOutput">
<parameter name="restart_mode">
<string>
from_scratch
</string>
</parameter>
<parameter name="pseudo_dir">
<string>
$PSEUDO_DIR/
</string>
</parameter>
<parameter name="outdir">
<string>
$TMP_DIR/
</string>
</parameter>
<parameter name="disk_io">
<string>
high
</string>
</parameter>
</field>
<field name="Numerics">
<parameter name="ecutwfc">
<real>
8.0
</real>
</parameter>
<parameter name="nosym">
<logical>
true
</logical>
</parameter>
<parameter name="mixing_beta">
<real>
0.7
</real>
</parameter>
<parameter name="conv_thr">
<real>
1.0d-8
</real>
</parameter>
</field>
<field name="MD">
<parameter name="dt">
<real>
20.0
</real>
</parameter>
<parameter name="nstep">
<integer>
100
</integer>
</parameter>
<parameter name="pot_extrapolation">
<string>
second-order
</string>
</parameter>
<parameter name="wfc_extrapolation">
<string>
second-order
</string>
</parameter>
</field>
<k_points type="automatic">
<mesh>
<integer rank="1" n1="6">
1 1 1 0 0 0
</integer>
</mesh>
</k_points>
</input>
EOF
$ECHO " running the MD calculation for Si in a 2 atom cell. G-point...\c"
$PW_COMMAND < si.md2.xml > si.md2.out
check_failure $?
$ECHO " done"
awk '/Ekin/{ek=$3;et=$11; print it,time,ek,u,et}/Dynamics/{it=$5;time=$8}/^\!/{u=$5}' si.md2.out > MD2
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
# MD in a 8-atom cell
cat > si.md8.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>
<input calculation="md">
<cell type="qecell">
<qecell ibrav="1" alat="10.18">
<real rank="1" n1="5">
0.0 0.0 0.0 0.0 0.0
</real>
</qecell>
</cell>
<atomic_species ntyp="1">
<specie name="Si">
<property name="mass">
<real>28.086</real>
</property>
<property name="pseudofile">
<string>Si.pz-vbc.UPF</string>
</property>
</specie>
</atomic_species>
<atomic_list units="alat" nat="8" >
<atom name="Si">
<position>
<real rank="1" n1="3">
-0.123 -0.123 -0.123
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
0.377 0.377 -0.123
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
0.377 -0.123 0.377
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
-0.123 0.377 0.377
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
0.123 0.123 0.123
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
0.623 0.623 0.123
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
0.623 0.123 0.623
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
0.123 0.623 0.623
</real>
</position>
</atom>
</atomic_list>
<field name="InputOutput">
<parameter name="restart_mode">
<string>
from_scratch
</string>
</parameter>
<parameter name="pseudo_dir">
<string>
$PSEUDO_DIR/
</string>
</parameter>
<parameter name="outdir">
<string>
$TMP_DIR/
</string>
</parameter>
<parameter name="disk_io">
<string>
high
</string>
</parameter>
</field>
<field name="Numerics">
<parameter name="ecutwfc">
<real>
8.0
</real>
</parameter>
<parameter name="nosym">
<logical>
true
</logical>
</parameter>
<parameter name="mixing_beta">
<real>
0.7
</real>
</parameter>
<parameter name="conv_thr">
<real>
1.0d-8
</real>
</parameter>
</field>
<field name="MD">
<parameter name="dt">
<real>
20.0
</real>
</parameter>
<parameter name="nstep">
<integer>
100
</integer>
</parameter>
<parameter name="pot_extrapolation">
<string>
second-order
</string>
</parameter>
<parameter name="wfc_extrapolation">
<string>
second-order
</string>
</parameter>
</field>
<k_points type="automatic">
<mesh>
<integer rank="1" n1="6">
1 1 1 0 0 0
</integer>
</mesh>
</k_points>
</input>
EOF
$ECHO " running the MD calculation for Si in a 8 atom cell. G-point...\c"
$PW_COMMAND < si.md8.xml > si.md8.out
check_failure $?
$ECHO " done"
awk '/Ekin/{ek=$3;et=$11; print it,time,ek,u,et}/Dynamics/{it=$5;time=$8}/^\!/{u=$5}' si.md8.out > MD8
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
# MD in a 2-atom cell. Gamma+3X
cat > si.md2_G3X.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>
<input calculation="md">
<cell type="qecell">
<qecell ibrav="2" alat="10.18">
<real rank="1" n1="5">
0.0 0.0 0.0 0.0 0.0
</real>
</qecell>
</cell>
<atomic_species ntyp="1">
<specie name="Si">
<property name="mass">
<real>28.086</real>
</property>
<property name="pseudofile">
<string>Si.pz-vbc.UPF</string>
</property>
</specie>
</atomic_species>
<atomic_list units="alat" nat="2" >
<atom name="Si">
<position>
<real rank="1" n1="3">
-0.123 -0.123 -0.123
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
0.123 0.123 0.123
</real>
</position>
</atom>
</atomic_list>
<field name="InputOutput">
<parameter name="restart_mode">
<string>
from_scratch
</string>
</parameter>
<parameter name="pseudo_dir">
<string>
$PSEUDO_DIR/
</string>
</parameter>
<parameter name="outdir">
<string>
$TMP_DIR/
</string>
</parameter>
<parameter name="disk_io">
<string>
high
</string>
</parameter>
</field>
<field name="Numerics">
<parameter name="ecutwfc">
<real>
8.0
</real>
</parameter>
<parameter name="nosym">
<logical>
true
</logical>
</parameter>
<parameter name="mixing_beta">
<real>
0.7
</real>
</parameter>
<parameter name="conv_thr">
<real>
1.0d-8
</real>
</parameter>
</field>
<field name="MD">
<parameter name="dt">
<real>
20.0
</real>
</parameter>
<parameter name="nstep">
<integer>
100
</integer>
</parameter>
<parameter name="pot_extrapolation">
<string>
second-order
</string>
</parameter>
<parameter name="wfc_extrapolation">
<string>
second-order
</string>
</parameter>
</field>
<k_points type="tpiba">
<mesh npoints="4">
<real rank="2" n1="4" n2="4">
0.0 0.0 0.0 1.0
1.0 0.0 0.0 1.0
0.0 1.0 0.0 1.0
0.0 0.0 1.0 1.0
</real>
</mesh>
</k_points>
</input>
EOF
$ECHO " running the MD calculation for Si in a 2 atom cell. G3X-points...\c"
$PW_COMMAND < si.md2_G3X.xml > si.md2_G3X.out
check_failure $?
$ECHO " done"
awk '/Ekin/{ek=$3;et=$11; print it,time,ek,u,et} \
/Dynamics/{it=$5;time=$8}/^\!/{u=$5}' si.md2_G3X.out > MD2_G3X
$ECHO
$ECHO "$EXAMPLE_DIR: done"

368
PW/examples/example04/reference/BP.out
View File

@ -1,17 +1,46 @@
Program PWSCF v.4.0 starts ...
Today is 28Apr2008 at 15:52:38
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 0: 1
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Current dimensions of program pwscf are:
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
/home/pietro/espresso-svn/tempdir/pwscf.save/
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 129 129 40 2231 2231 386
Max 130 130 41 2232 2232 389
Sum 517 517 161 8925 8925 1551
bravais-lattice index = 1
lattice parameter (a_0) = 7.3699 a.u.
lattice parameter (alat) = 7.3699 a.u.
unit-cell volume = 400.2993 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
@ -19,26 +48,25 @@
number of Kohn-Sham states= 22
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 120.0000 Ry
convergence threshold = 1.0E-05
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.369900 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Pb read from file Pb.vdb.UPF
PseudoPot. # 1 for Pb read from file:
/home/pietro/espresso-svn/pseudo/Pb.pz-d-van.UPF
MD5 check sum: 4e1e5920686a026ae26139ac417581ff
Pseudo is Ultrasoft, Zval = 14.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 899 points, 6 beta functions with:
@ -51,7 +79,9 @@
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
PseudoPot. # 2 for Ti read from file Ti.vdb.UPF
PseudoPot. # 2 for Ti read from file:
/home/pietro/espresso-svn/pseudo/Ti.pz-sp-van_ak.UPF
MD5 check sum: 545d0e6e05332b8871a8093f427cb0ca
Pseudo is Ultrasoft, Zval = 12.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 851 points, 6 beta functions with:
@ -61,10 +91,12 @@
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 5 coefficients, rinner = 1.000 1.000 1.000
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
PseudoPot. # 3 for O read from file O.vdb.UPF
PseudoPot. # 3 for O read from file:
/home/pietro/espresso-svn/pseudo/O.pz-van_ak.UPF
MD5 check sum: d814fcb982dd9af4fc6452aae6bb9318
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 737 points, 4 beta functions with:
@ -72,7 +104,7 @@
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.700 0.700 0.700
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
atomic species valence mass pseudopotential
@ -80,19 +112,21 @@
Ti 12.00 47.86700 Ti( 1.00)
O 6.00 15.99940 O ( 1.00)
No symmetry!
No symmetry found
Cartesian axes
site n. atom positions (a_0 units)
1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0100000 )
2 Ti tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
3 O tau( 3) = ( 0.0000000 0.5000000 0.5000000 )
4 O tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
5 O tau( 5) = ( 0.5000000 0.0000000 0.5000000 )
site n. atom positions (alat units)
1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0100000 )
2 Ti tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
3 O tau( 3) = ( 0.0000000 0.5000000 0.5000000 )
4 O tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
5 O tau( 5) = ( 0.5000000 0.0000000 0.5000000 )
number of k points= 21
cart. coord. in units 2pi/a_0
number of k points= 21
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0714286
k( 2) = ( 0.1250000 0.1250000 -0.3333333), wk = 0.0714286
k( 3) = ( 0.1250000 0.1250000 -0.1666667), wk = 0.0714286
@ -115,163 +149,153 @@
k( 20) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0714286
k( 21) = ( 0.3750000 0.3750000 0.5000000), wk = 0.0714286
G cutoff = 165.0991 ( 8925 G-vectors) FFT grid: ( 27, 27, 27)
Dense grid: 8925 G-vectors FFT dimensions: ( 25, 25, 25)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.38 Mb ( 1121, 22)
NL pseudopotentials 1.03 Mb ( 1121, 60)
Each V/rho on FFT grid 0.30 Mb ( 19683)
Each G-vector array 0.07 Mb ( 8925)
G-vector shells 0.00 Mb ( 140)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.51 Mb ( 1121, 88)
Each subspace H/S matrix 0.12 Mb ( 88, 88)
Each <psi_i|beta_j> matrix 0.02 Mb ( 60, 22)
Arrays for rho mixing 2.40 Mb ( 19683, 8)
Estimated max dynamical RAM per process > 2.00Mb
Estimated total allocated dynamical RAM > 7.99Mb
The potential is recalculated from file :
pwscf.save/charge-density.dat
/home/pietro/espresso-svn/tempdir/pwscf.save/charge-density.dat
Starting wfc are 31 atomic wfcs
total cpu time spent up to now is 1.37 secs
per-process dynamical memory: 11.8 Mb
Starting wfc are 31 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 2.27E-08, avg # of iterations = 9.2
ethr = 2.27E-08, avg # of iterations = 10.0
total cpu time spent up to now is 8.67 secs
total cpu time spent up to now is 3.5 secs
End of band structure calculation
k = 0.1250 0.1250-0.5000 band energies (ev):
k = 0.1250 0.1250-0.5000 ( 1116 PWs) bands (ev):
-45.0393 -21.6916 -21.6260 -21.6258 -6.1087 -5.4016 -5.3411 -4.3730
-4.2970 -4.2848 -4.2477 -4.1040 3.5390 6.3033 7.1127 7.7144
8.0841 8.3261 9.1196 9.6679 9.8620 10.7347
-45.0286 -21.6879 -21.6220 -21.6218 -6.1326 -5.4260 -5.3629 -4.3696
-4.2933 -4.2820 -4.2463 -4.1042 3.5400 6.3080 7.1160 7.7181
8.0885 8.3302 9.1255 9.6741 9.8694 10.7410
k = 0.1250 0.1250-0.3333 band energies (ev):
k = 0.1250 0.1250-0.3333 ( 1117 PWs) bands (ev):
-45.0397 -21.6730 -21.6268 -21.6265 -6.2509 -5.4463 -5.4033 -4.3557
-4.3043 -4.2907 -4.2075 -4.1043 3.7312 6.7712 7.1051 7.5467
8.2514 8.5528 9.1323 9.6899 9.8170 10.3877
-45.0290 -21.6692 -21.6228 -21.6226 -6.2744 -5.4698 -5.4253 -4.3523
-4.3007 -4.2873 -4.2070 -4.1049 3.7323 6.7755 7.1083 7.5501
8.2562 8.5571 9.1384 9.6963 9.8243 10.3939
k = 0.1250 0.1250-0.1667 band energies (ev):
k = 0.1250 0.1250-0.1667 ( 1105 PWs) bands (ev):
-45.0404 -21.6352 -21.6280 -21.6274 -6.5293 -5.5273 -5.5165 -4.3154
-4.3079 -4.2932 -4.1412 -4.1242 4.2253 7.0425 7.0673 7.8160
8.7352 8.7686 9.5703 9.6606 9.7271 9.8312
-45.0297 -21.6313 -21.6240 -21.6234 -6.5522 -5.5496 -5.5385 -4.3119
-4.3043 -4.2896 -4.1420 -4.1251 4.2259 7.0456 7.0703 7.8187
8.7404 8.7739 9.5773 9.6672 9.7344 9.8378
k = 0.1250 0.1250 0.0000 band energies (ev):
k = 0.1250 0.1250 0.0000 ( 1109 PWs) bands (ev):
-45.0408 -21.6289 -21.6282 -21.6165 -6.6644 -5.5699 -5.5646 -4.3032
-4.2931 -4.2921 -4.1422 -4.1135 4.5355 7.0413 7.1549 7.5673
9.0029 9.2217 9.4761 9.6450 9.8867 9.9502
-45.0301 -21.6248 -21.6242 -21.6124 -6.6871 -5.5919 -5.5864 -4.2995
-4.2894 -4.2884 -4.1431 -4.1150 4.5357 7.0441 7.1578 7.5699
9.0082 9.2275 9.4827 9.6521 9.8947 9.9577
k = 0.1250 0.1250 0.1667 band energies (ev):
k = 0.1250 0.1250 0.1667 ( 1105 PWs) bands (ev):
-45.0404 -21.6352 -21.6280 -21.6274 -6.5293 -5.5273 -5.5165 -4.3154
-4.3079 -4.2932 -4.1412 -4.1242 4.2253 7.0425 7.0673 7.8160
8.7352 8.7686 9.5703 9.6606 9.7271 9.8312
-45.0297 -21.6313 -21.6240 -21.6234 -6.5522 -5.5496 -5.5385 -4.3119
-4.3043 -4.2896 -4.1420 -4.1251 4.2259 7.0456 7.0703 7.8187
8.7404 8.7739 9.5773 9.6672 9.7344 9.8378
k = 0.1250 0.1250 0.3333 band energies (ev):
k = 0.1250 0.1250 0.3333 ( 1117 PWs) bands (ev):
-45.0397 -21.6730 -21.6268 -21.6265 -6.2509 -5.4463 -5.4033 -4.3557
-4.3043 -4.2907 -4.2075 -4.1043 3.7312 6.7712 7.1051 7.5467
8.2514 8.5528 9.1323 9.6899 9.8170 10.3877
-45.0290 -21.6692 -21.6228 -21.6226 -6.2744 -5.4698 -5.4253 -4.3523
-4.3007 -4.2873 -4.2070 -4.1049 3.7323 6.7755 7.1083 7.5501
8.2562 8.5571 9.1384 9.6963 9.8243 10.3939
k = 0.1250 0.1250 0.5000 band energies (ev):
k = 0.1250 0.1250 0.5000 ( 1116 PWs) bands (ev):
-45.0393 -21.6916 -21.6260 -21.6258 -6.1087 -5.4016 -5.3411 -4.3730
-4.2970 -4.2848 -4.2477 -4.1040 3.5390 6.3033 7.1127 7.7144
8.0841 8.3261 9.1196 9.6679 9.8620 10.7347
-45.0286 -21.6879 -21.6220 -21.6218 -6.1326 -5.4260 -5.3629 -4.3696
-4.2933 -4.2820 -4.2463 -4.1042 3.5400 6.3080 7.1160 7.7181
8.0885 8.3302 9.1255 9.6741 9.8694 10.7410
k = 0.1250 0.3750-0.5000 band energies (ev):
k = 0.1250 0.3750-0.5000 ( 1106 PWs) bands (ev):
-45.0381 -21.6884 -21.6777 -21.6238 -5.9694 -5.2534 -5.2018 -4.3352
-4.2806 -4.2424 -4.1756 -3.9782 3.2267 6.3078 6.6176 6.8798
7.1927 8.4570 8.9953 9.3019 9.4519 10.5719
-45.0274 -21.6848 -21.6740 -21.6198 -5.9903 -5.2766 -5.2247 -4.3318
-4.2775 -4.2413 -4.1747 -3.9800 3.2291 6.3121 6.6225 6.8824
7.1958 8.4624 9.0001 9.3075 9.4565 10.5801
k = 0.1250 0.3750-0.3333 band energies (ev):
k = 0.1250 0.3750-0.3333 ( 1110 PWs) bands (ev):
-45.0386 -21.6789 -21.6702 -21.6245 -5.9985 -5.3436 -5.2648 -4.3402
-4.3045 -4.2502 -4.1509 -4.0408 3.3556 6.5784 6.7422 6.9451
7.3915 8.3666 9.1352 9.3144 9.8636 10.3596
-45.0278 -21.6752 -21.6665 -21.6205 -6.0204 -5.3663 -5.2877 -4.3367
-4.3011 -4.2484 -4.1507 -4.0423 3.3576 6.5828 6.7462 6.9480
7.3953 8.3713 9.1406 9.3200 9.8689 10.3673
k = 0.1250 0.3750-0.1667 band energies (ev):
k = 0.1250 0.3750-0.1667 ( 1121 PWs) bands (ev):
-45.0394 -21.6811 -21.6336 -21.6262 -6.1466 -5.4256 -5.3645 -4.3596
-4.3051 -4.2797 -4.1938 -4.1064 3.5996 6.5888 7.0083 7.4755
8.0899 8.5312 8.9541 9.7618 9.8092 10.4447
-45.0287 -21.6774 -21.6296 -21.6223 -6.1701 -5.4490 -5.3866 -4.3561
-4.3015 -4.2768 -4.1934 -4.1069 3.6008 6.5934 7.0114 7.4789
8.0946 8.5355 8.9597 9.7687 9.8160 10.4508
k = 0.1250 0.3750 0.0000 band energies (ev):
k = 0.1250 0.3750 0.0000 ( 1115 PWs) bands (ev):
-45.0398 -21.6819 -21.6269 -21.6144 -6.2562 -5.4253 -5.4009 -4.3612
-4.3280 -4.2899 -4.2546 -4.0974 3.7060 6.5862 7.4747 7.5730
8.1543 8.4540 9.4632 9.5794 9.8299 10.6648
-45.0290 -21.6782 -21.6229 -21.6104 -6.2800 -5.4492 -5.4234 -4.3579
-4.3244 -4.2862 -4.2529 -4.0982 3.7068 6.5906 7.4780 7.5766
8.1586 8.4586 9.4691 9.5858 9.8375 10.6712
k = 0.1250 0.3750 0.1667 band energies (ev):
k = 0.1250 0.3750 0.1667 ( 1121 PWs) bands (ev):
-45.0394 -21.6811 -21.6336 -21.6262 -6.1466 -5.4256 -5.3645 -4.3596
-4.3051 -4.2797 -4.1938 -4.1064 3.5996 6.5888 7.0083 7.4755
8.0899 8.5312 8.9541 9.7618 9.8092 10.4447
-45.0287 -21.6774 -21.6296 -21.6223 -6.1701 -5.4490 -5.3866 -4.3561
-4.3015 -4.2768 -4.1934 -4.1069 3.6008 6.5934 7.0114 7.4789
8.0946 8.5355 8.9597 9.7687 9.8160 10.4508
k = 0.1250 0.3750 0.3333 band energies (ev):
k = 0.1250 0.3750 0.3333 ( 1110 PWs) bands (ev):
-45.0386 -21.6789 -21.6702 -21.6245 -5.9985 -5.3436 -5.2648 -4.3402
-4.3045 -4.2502 -4.1509 -4.0408 3.3556 6.5784 6.7422 6.9451
7.3915 8.3666 9.1352 9.3144 9.8636 10.3596
-45.0278 -21.6752 -21.6665 -21.6205 -6.0204 -5.3663 -5.2877 -4.3367
-4.3011 -4.2484 -4.1507 -4.0423 3.3576 6.5828 6.7462 6.9480
7.3953 8.3713 9.1406 9.3200 9.8689 10.3673
k = 0.1250 0.3750 0.5000 band energies (ev):
k = 0.1250 0.3750 0.5000 ( 1106 PWs) bands (ev):
-45.0381 -21.6884 -21.6777 -21.6238 -5.9694 -5.2534 -5.2018 -4.3352
-4.2806 -4.2424 -4.1756 -3.9782 3.2267 6.3078 6.6176 6.8798
7.1927 8.4570 8.9953 9.3019 9.4519 10.5719
-45.0274 -21.6848 -21.6740 -21.6198 -5.9903 -5.2766 -5.2247 -4.3318
-4.2775 -4.2413 -4.1747 -3.9800 3.2291 6.3121 6.6225 6.8824
7.1958 8.4624 9.0001 9.3075 9.4565 10.5801
k = 0.3750 0.3750-0.5000 band energies (ev):
k = 0.3750 0.3750-0.5000 ( 1092 PWs) bands (ev):
-45.0369 -21.6853 -21.6759 -21.6750 -5.5730 -5.4648 -5.3942 -4.2528
-4.2381 -3.9095 -3.8992 -3.8612 4.0523 5.5671 5.7034 6.2329
6.6784 6.7853 7.1796 10.4301 10.4973 10.5739
-45.0261 -21.6817 -21.6722 -21.6713 -5.5919 -5.4830 -5.4125 -4.2495
-4.2345 -3.9140 -3.9034 -3.8663 4.0549 5.5694 5.7056 6.2366
6.6837 6.7911 7.1829 10.4380 10.5053 10.5822
k = 0.3750 0.3750-0.3333 band energies (ev):
k = 0.3750 0.3750-0.3333 ( 1103 PWs) bands (ev):
-45.0374 -21.6765 -21.6764 -21.6678 -5.6399 -5.4311 -5.4100 -4.2687
-4.2589 -4.0137 -3.9469 -3.9286 3.8087 5.8267 5.8802 6.5086
6.7963 6.9645 7.9866 10.3183 10.3245 10.4562
-45.0266 -21.6728 -21.6727 -21.6641 -5.6600 -5.4502 -5.4291 -4.2652
-4.2556 -4.0158 -3.9508 -3.9327 3.8111 5.8290 5.8825 6.5119
6.8020 6.9700 7.9902 10.3259 10.3320 10.4642
k = 0.3750 0.3750-0.1667 band energies (ev):
k = 0.3750 0.3750-0.1667 ( 1106 PWs) bands (ev):
-45.0382 -21.6783 -21.6778 -21.6312 -5.9182 -5.3382 -5.2783 -4.3280
-4.2837 -4.1986 -4.1252 -4.0032 3.3764 6.5335 6.5380 6.6723
7.0365 8.1556 9.1897 9.5144 9.6726 10.4469
-45.0274 -21.6746 -21.6741 -21.6272 -5.9395 -5.3601 -5.3003 -4.3245
-4.2805 -4.1979 -4.1259 -4.0051 3.3786 6.5372 6.5421 6.6751
7.0406 8.1607 9.1944 9.5202 9.6783 10.4549
k = 0.3750 0.3750 0.0000 band energies (ev):
k = 0.3750 0.3750 0.0000 ( 1103 PWs) bands (ev):
-45.0386 -21.6792 -21.6783 -21.6124 -6.0639 -5.2666 -5.1937 -4.3407
-4.3287 -4.3224 -4.1994 -4.0310 3.1945 6.5555 6.6509 7.8810
7.9842 8.0305 8.3887 9.1582 10.0287 10.4483
-45.0278 -21.6755 -21.6746 -21.6083 -6.0856 -5.2911 -5.2184 -4.3373
-4.3251 -4.3192 -4.1977 -4.0321 3.1966 6.5595 6.6562 7.8839
7.9881 8.0339 8.3931 9.1645 10.0339 10.4563
k = 0.3750 0.3750 0.1667 band energies (ev):
k = 0.3750 0.3750 0.1667 ( 1106 PWs) bands (ev):
-45.0382 -21.6783 -21.6778 -21.6312 -5.9182 -5.3382 -5.2783 -4.3280
-4.2837 -4.1986 -4.1252 -4.0032 3.3764 6.5335 6.5380 6.6723
7.0365 8.1556 9.1897 9.5144 9.6726 10.4469
-45.0274 -21.6746 -21.6741 -21.6272 -5.9395 -5.3601 -5.3003 -4.3245
-4.2805 -4.1979 -4.1259 -4.0051 3.3786 6.5372 6.5421 6.6751
7.0406 8.1607 9.1944 9.5202 9.6783 10.4549
k = 0.3750 0.3750 0.3333 band energies (ev):
k = 0.3750 0.3750 0.3333 ( 1103 PWs) bands (ev):
-45.0374 -21.6765 -21.6764 -21.6678 -5.6399 -5.4311 -5.4100 -4.2687
-4.2589 -4.0137 -3.9469 -3.9286 3.8087 5.8267 5.8802 6.5086
6.7963 6.9645 7.9866 10.3183 10.3245 10.4562
-45.0266 -21.6728 -21.6727 -21.6641 -5.6600 -5.4502 -5.4291 -4.2652
-4.2556 -4.0158 -3.9508 -3.9327 3.8111 5.8290 5.8825 6.5119
6.8020 6.9700 7.9902 10.3259 10.3320 10.4642
k = 0.3750 0.3750 0.5000 band energies (ev):
k = 0.3750 0.3750 0.5000 ( 1092 PWs) bands (ev):
-45.0369 -21.6853 -21.6759 -21.6750 -5.5730 -5.4648 -5.3942 -4.2528
-4.2381 -3.9095 -3.8992 -3.8612 4.0523 5.5671 5.7034 6.2329
6.6784 6.7853 7.1796 10.4301 10.4973 10.5739
-45.0261 -21.6817 -21.6722 -21.6713 -5.5919 -5.4830 -5.4125 -4.2495
-4.2345 -3.9140 -3.9034 -3.8663 4.0549 5.5694 5.7056 6.2366
6.6837 6.7911 7.1829 10.4380 10.5053 10.5822
highest occupied level (ev): 10.7410
@ -321,16 +345,16 @@
Spin String Weight First k-point in string Phase
----------------------------------------------------------------------------
up 1 0.250000 0.1250 0.1250 -0.5000 -0.05427 (mod 1)
up 2 0.500000 0.1250 0.3750 -0.5000 -0.04876 (mod 1)
up 3 0.250000 0.3750 0.3750 -0.5000 -0.05048 (mod 1)
up 2 0.500000 0.1250 0.3750 -0.5000 -0.04874 (mod 1)
up 3 0.250000 0.3750 0.3750 -0.5000 -0.05046 (mod 1)
----------------------------------------------------------------------------
down 1 0.250000 0.1250 0.1250 -0.5000 -0.05427 (mod 1)
down 2 0.500000 0.1250 0.3750 -0.5000 -0.04876 (mod 1)
down 3 0.250000 0.3750 0.3750 -0.5000 -0.05048 (mod 1)
down 2 0.500000 0.1250 0.3750 -0.5000 -0.04874 (mod 1)
down 3 0.250000 0.3750 0.3750 -0.5000 -0.05046 (mod 1)
----------------------------------------------------------------------------
Average phase (up): -0.05057 (mod 1)
Average phase (down): -0.05057 (mod 1)
ELECTRONIC PHASE: -0.10114 (mod 2)
Average phase (up): -0.05055 (mod 1)
Average phase (down): -0.05055 (mod 1)
ELECTRONIC PHASE: -0.10111 (mod 2)
============================================================================
@ -338,8 +362,8 @@
~~~~~~~~~~~~~~~~~
Ionic Phase: 0.14000 (mod 2)
Electronic Phase: -0.10114 (mod 2)
TOTAL PHASE: 0.03886 (mod 2)
Electronic Phase: -0.10111 (mod 2)
TOTAL PHASE: 0.03889 (mod 2)
VALUES OF POLARIZATION
@ -350,11 +374,11 @@
the polarization vector (in different units, and being Omega
the volume of the unit cell):
P = 0.2864184 (mod 14.7398000) (e/Omega).bohr
P = 0.2866512 (mod 14.7398000) (e/Omega).bohr
P = 0.0007155 (mod 0.0368220) e/bohr^2
P = 0.0007161 (mod 0.0368220) e/bohr^2
P = 0.0409070 (mod 2.1051744) C/m^2
P = 0.0409402 (mod 2.1051744) C/m^2
The polarization direction is: ( 0.00000 , 0.00000 , 1.00000 )
@ -364,37 +388,51 @@
Writing output data file pwscf.save
PWSCF : 9.38s CPU time, 9.60s wall time
init_run : 1.29s CPU
electrons : 7.91s CPU
init_run : 0.26s CPU 0.31s WALL ( 1 calls)
electrons : 3.10s CPU 3.20s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU
potinit : 0.00s CPU
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 7.31s CPU
v_of_rho : 0.00s CPU
newd : 0.07s CPU
c_bands : 2.89s CPU 2.97s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
newd : 0.02s CPU 0.02s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.09s CPU ( 57 calls, 0.002 s avg)
cegterg : 6.28s CPU ( 21 calls, 0.299 s avg)
init_us_2 : 0.02s CPU 0.02s WALL ( 57 calls)
cegterg : 2.57s CPU 2.64s WALL ( 21 calls)
Called by sum_band:
Called by *egterg:
h_psi : 4.55s CPU ( 235 calls, 0.019 s avg)
s_psi : 0.42s CPU ( 235 calls, 0.002 s avg)
g_psi : 0.13s CPU ( 193 calls, 0.001 s avg)
cdiaghg : 0.49s CPU ( 214 calls, 0.002 s avg)
h_psi : 1.12s CPU 1.09s WALL ( 251 calls)
s_psi : 0.20s CPU 0.24s WALL ( 251 calls)
g_psi : 0.00s CPU 0.01s WALL ( 209 calls)
cdiaghg : 0.56s CPU 0.56s WALL ( 230 calls)
Called by h_psi:
add_vuspsi : 0.39s CPU ( 235 calls, 0.002 s avg)
h_psi:pot : 1.11s CPU 1.08s WALL ( 251 calls)
h_psi:calbec : 0.23s CPU 0.27s WALL ( 251 calls)
vloc_psi : 0.58s CPU 0.57s WALL ( 251 calls)
add_vuspsi : 0.30s CPU 0.24s WALL ( 251 calls)
General routines
calbec : 0.39s CPU ( 271 calls, 0.001 s avg)
cft3 : 0.00s CPU ( 4 calls, 0.000 s avg)
cft3s : 3.41s CPU ( 8030 calls, 0.000 s avg)
davcio : 0.00s CPU ( 57 calls, 0.000 s avg)
calbec : 0.28s CPU 0.33s WALL ( 287 calls)
fft : 0.00s CPU 0.00s WALL ( 4 calls)
fftw : 0.52s CPU 0.50s WALL ( 8644 calls)
davcio : 0.00s CPU 0.00s WALL ( 57 calls)
Parallel routines
fft_scatter : 0.15s CPU 0.15s WALL ( 8648 calls)
PWSCF : 3.65s CPU 3.83s WALL
This run was terminated on: 15: 0: 5 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

406
PW/examples/example04/reference/chg.out
View File

@ -1,35 +1,42 @@
Program PWSCF v.4.1a starts ...
Today is 10Jul2009 at 18:36:33
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 14:59:56
Parallel version (MPI)
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Number of processors in use: 1
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Current dimensions of program pwscf are:
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Subspace diagonalization in iterative solution of the eigenvalue problem:
Too few procs for parallel algorithm
we need at least 4 procs per pool
a serial algorithm will be used
Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 27 517 8925 27 517 8925 161 1503
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 129 129 40 2231 2231 375
Max 130 130 41 2232 2232 376
Sum 517 517 161 8925 8925 1503
bravais-lattice index = 1
lattice parameter (a_0) = 7.3699 a.u.
lattice parameter (alat) = 7.3699 a.u.
unit-cell volume = 400.2993 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
@ -40,23 +47,25 @@
convergence threshold = 1.0E-12
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.369900 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Pb read from file Pb.pz-d-van.UPF
PseudoPot. # 1 for Pb read from file:
/home/pietro/espresso-svn/pseudo/Pb.pz-d-van.UPF
MD5 check sum: 4e1e5920686a026ae26139ac417581ff
Pseudo is Ultrasoft, Zval = 14.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 899 points, 6 beta functions with:
@ -69,7 +78,9 @@
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
PseudoPot. # 2 for Ti read from file Ti.pz-sp-van_ak.UPF
PseudoPot. # 2 for Ti read from file:
/home/pietro/espresso-svn/pseudo/Ti.pz-sp-van_ak.UPF
MD5 check sum: 545d0e6e05332b8871a8093f427cb0ca
Pseudo is Ultrasoft, Zval = 12.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 851 points, 6 beta functions with:
@ -79,10 +90,12 @@
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 5 coefficients, rinner = 1.000 1.000 1.000
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
PseudoPot. # 3 for O read from file O.pz-van_ak.UPF
PseudoPot. # 3 for O read from file:
/home/pietro/espresso-svn/pseudo/O.pz-van_ak.UPF
MD5 check sum: d814fcb982dd9af4fc6452aae6bb9318
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 737 points, 4 beta functions with:
@ -90,7 +103,7 @@
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.700 0.700 0.700
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
atomic species valence mass pseudopotential
@ -98,20 +111,21 @@
Ti 12.00 47.86700 Ti( 1.00)
O 6.00 15.99940 O ( 1.00)
8 Sym.Ops. (no inversion)
8 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (a_0 units)
1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0100000 )
2 Ti tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
3 O tau( 3) = ( 0.0000000 0.5000000 0.5000000 )
4 O tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
5 O tau( 5) = ( 0.5000000 0.0000000 0.5000000 )
site n. atom positions (alat units)
1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0100000 )
2 Ti tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
3 O tau( 3) = ( 0.0000000 0.5000000 0.5000000 )
4 O tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
5 O tau( 5) = ( 0.5000000 0.0000000 0.5000000 )
number of k points= 6
cart. coord. in units 2pi/a_0
number of k points= 6
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.2500000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.2500000
k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.5000000
@ -119,28 +133,20 @@
k( 5) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.5000000
k( 6) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.2500000
G cutoff = 165.0991 ( 8925 G-vectors) FFT grid: ( 27, 27, 27)
Dense grid: 8925 G-vectors FFT dimensions: ( 25, 25, 25)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.43 Mb ( 1115, 25)
NL pseudopotentials 1.02 Mb ( 1115, 60)
Each V/rho on FFT grid 0.30 Mb ( 19683)
Each G-vector array 0.07 Mb ( 8925)
G-vector shells 0.00 Mb ( 140)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.70 Mb ( 1115, 100)
Each subspace H/S matrix 0.15 Mb ( 100, 100)
Each <psi_i|beta_j> matrix 0.02 Mb ( 60, 25)
Arrays for rho mixing 2.40 Mb ( 19683, 8)
Estimated max dynamical RAM per process > 3.43Mb
Estimated total allocated dynamical RAM > 13.72Mb
Initial potential from superposition of free atoms
starting charge 42.99817, renormalised to 44.00000
Starting wfc are 31 atomic wfcs
Starting wfc are 31 randomized atomic wfcs
total cpu time spent up to now is 2.44 secs
total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 20.8 Mb
per-process dynamical memory: 16.8 Mb
Self-consistent Calculation
@ -148,271 +154,277 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 3.62 secs
total cpu time spent up to now is 0.8 secs
total energy = -333.60310727 Ry
Harris-Foulkes estimate = -334.05567223 Ry
estimated scf accuracy < 1.00232089 Ry
total energy = -333.58075560 Ry
Harris-Foulkes estimate = -334.03145446 Ry
estimated scf accuracy < 0.99644592 Ry
iteration # 2 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.28E-03, avg # of iterations = 2.8
ethr = 2.26E-03, avg # of iterations = 2.8
total cpu time spent up to now is 4.93 secs
total cpu time spent up to now is 1.1 secs
total energy = -333.71642362 Ry
Harris-Foulkes estimate = -333.79859205 Ry
estimated scf accuracy < 0.21464383 Ry
total energy = -333.69877583 Ry
Harris-Foulkes estimate = -333.78005537 Ry
estimated scf accuracy < 0.21373593 Ry
iteration # 3 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.88E-04, avg # of iterations = 2.8
ethr = 4.86E-04, avg # of iterations = 2.8
total cpu time spent up to now is 6.15 secs
total cpu time spent up to now is 1.4 secs
total energy = -333.73363431 Ry
Harris-Foulkes estimate = -333.75386069 Ry
estimated scf accuracy < 0.04480561 Ry
total energy = -333.71745261 Ry
Harris-Foulkes estimate = -333.73663798 Ry
estimated scf accuracy < 0.04399211 Ry
iteration # 4 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.02E-04, avg # of iterations = 3.2
ethr = 1.00E-04, avg # of iterations = 3.3
total cpu time spent up to now is 7.54 secs
total cpu time spent up to now is 1.7 secs
total energy = -333.73785977 Ry
Harris-Foulkes estimate = -333.74125294 Ry
estimated scf accuracy < 0.00703076 Ry
total energy = -333.72049465 Ry
Harris-Foulkes estimate = -333.72387219 Ry
estimated scf accuracy < 0.00715599 Ry
iteration # 5 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.60E-05, avg # of iterations = 3.5
ethr = 1.63E-05, avg # of iterations = 3.5
total cpu time spent up to now is 9.13 secs
total cpu time spent up to now is 2.0 secs
total energy = -333.73878643 Ry
Harris-Foulkes estimate = -333.73979108 Ry
estimated scf accuracy < 0.00234075 Ry
total energy = -333.72143593 Ry
Harris-Foulkes estimate = -333.72206063 Ry
estimated scf accuracy < 0.00174491 Ry
iteration # 6 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.32E-06, avg # of iterations = 2.8
ethr = 3.97E-06, avg # of iterations = 3.0
total cpu time spent up to now is 10.44 secs
total cpu time spent up to now is 2.3 secs
total energy = -333.73904533 Ry
Harris-Foulkes estimate = -333.73910870 Ry
estimated scf accuracy < 0.00017258 Ry
total energy = -333.72157452 Ry
Harris-Foulkes estimate = -333.72163447 Ry
estimated scf accuracy < 0.00016533 Ry
iteration # 7 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.92E-07, avg # of iterations = 3.7
ethr = 3.76E-07, avg # of iterations = 3.3
total cpu time spent up to now is 12.01 secs
total cpu time spent up to now is 2.6 secs
total energy = -333.73909513 Ry
Harris-Foulkes estimate = -333.73914541 Ry
estimated scf accuracy < 0.00016946 Ry
total energy = -333.72163697 Ry
Harris-Foulkes estimate = -333.72165982 Ry
estimated scf accuracy < 0.00010423 Ry
iteration # 8 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.85E-07, avg # of iterations = 2.7
ethr = 2.37E-07, avg # of iterations = 1.3
total cpu time spent up to now is 13.19 secs
total cpu time spent up to now is 2.9 secs
total energy = -333.73910816 Ry
Harris-Foulkes estimate = -333.73911359 Ry
estimated scf accuracy < 0.00001006 Ry
total energy = -333.72162993 Ry
Harris-Foulkes estimate = -333.72164139 Ry
estimated scf accuracy < 0.00002939 Ry
iteration # 9 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.29E-08, avg # of iterations = 3.8
ethr = 6.68E-08, avg # of iterations = 2.8
total cpu time spent up to now is 14.71 secs
total cpu time spent up to now is 3.1 secs
total energy = -333.73911276 Ry
Harris-Foulkes estimate = -333.73911337 Ry
estimated scf accuracy < 0.00000481 Ry
total energy = -333.72163721 Ry
Harris-Foulkes estimate = -333.72163785 Ry
estimated scf accuracy < 0.00000274 Ry
iteration # 10 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.09E-08, avg # of iterations = 1.0
ethr = 6.22E-09, avg # of iterations = 2.0
total cpu time spent up to now is 15.82 secs
total cpu time spent up to now is 3.4 secs
total energy = -333.73911194 Ry
Harris-Foulkes estimate = -333.73911285 Ry
estimated scf accuracy < 0.00000253 Ry
total energy = -333.72163725 Ry
Harris-Foulkes estimate = -333.72163745 Ry
estimated scf accuracy < 0.00000095 Ry
iteration # 11 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.76E-09, avg # of iterations = 3.0
ethr = 2.17E-09, avg # of iterations = 2.5
total cpu time spent up to now is 17.12 secs
total cpu time spent up to now is 3.6 secs
total energy = -333.73911244 Ry
Harris-Foulkes estimate = -333.73911249 Ry
estimated scf accuracy < 0.00000011 Ry
total energy = -333.72163728 Ry
Harris-Foulkes estimate = -333.72163732 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 12 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.54E-10, avg # of iterations = 2.5
ethr = 3.14E-10, avg # of iterations = 3.2
total cpu time spent up to now is 18.46 secs
total cpu time spent up to now is 3.9 secs
total energy = -333.73911247 Ry
Harris-Foulkes estimate = -333.73911247 Ry
estimated scf accuracy < 1.5E-09 Ry
total energy = -333.72163731 Ry
Harris-Foulkes estimate = -333.72163731 Ry
estimated scf accuracy < 2.5E-09 Ry
iteration # 13 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.48E-12, avg # of iterations = 3.8
ethr = 5.78E-12, avg # of iterations = 3.0
total cpu time spent up to now is 20.11 secs
total cpu time spent up to now is 4.2 secs
total energy = -333.73911247 Ry
Harris-Foulkes estimate = -333.73911247 Ry
estimated scf accuracy < 2.5E-10 Ry
total energy = -333.72163731 Ry
Harris-Foulkes estimate = -333.72163731 Ry
estimated scf accuracy < 1.6E-09 Ry
iteration # 14 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.80E-13, avg # of iterations = 2.2
ethr = 3.73E-12, avg # of iterations = 2.0
total cpu time spent up to now is 21.43 secs
total cpu time spent up to now is 4.4 secs
total energy = -333.73911247 Ry
Harris-Foulkes estimate = -333.73911247 Ry
estimated scf accuracy < 6.5E-11 Ry
total energy = -333.72163731 Ry
Harris-Foulkes estimate = -333.72163731 Ry
estimated scf accuracy < 2.5E-10 Ry
iteration # 15 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.48E-13, avg # of iterations = 3.0
ethr = 5.59E-13, avg # of iterations = 3.0
total cpu time spent up to now is 22.75 secs
total cpu time spent up to now is 4.7 secs
total energy = -333.73911247 Ry
Harris-Foulkes estimate = -333.73911247 Ry
estimated scf accuracy < 1.7E-11 Ry
total energy = -333.72163731 Ry
Harris-Foulkes estimate = -333.72163731 Ry
estimated scf accuracy < 1.5E-11 Ry
iteration # 16 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.97E-14, avg # of iterations = 2.8
ethr = 1.00E-13, avg # of iterations = 1.5
total cpu time spent up to now is 24.13 secs
total cpu time spent up to now is 4.9 secs
total energy = -333.73911247 Ry
Harris-Foulkes estimate = -333.73911247 Ry
estimated scf accuracy < 6.9E-12 Ry
total energy = -333.72163731 Ry
Harris-Foulkes estimate = -333.72163731 Ry
estimated scf accuracy < 1.4E-12 Ry
iteration # 17 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.56E-14, avg # of iterations = 1.8
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 25.28 secs
total energy = -333.73911247 Ry
Harris-Foulkes estimate = -333.73911247 Ry
estimated scf accuracy < 2.2E-12 Ry
iteration # 18 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.05E-15, avg # of iterations = 2.8
total cpu time spent up to now is 26.47 secs
total cpu time spent up to now is 5.2 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 1102 PWs) bands (ev):
-45.0406 -21.6284 -21.6276 -21.6271 -6.5856 -5.5430 -5.5388 -4.3063
-4.3063 -4.2932 -4.1309 -4.1293 4.3479 7.0570 7.0579 7.7803
8.8840 8.8845 9.6357 9.6907 9.6921 9.8097 13.2793 13.2953
13.2957
-45.0298 -21.6244 -21.6236 -21.6231 -6.6084 -5.5650 -5.5608 -4.3027
-4.3027 -4.2895 -4.1319 -4.1304 4.3484 7.0599 7.0608 7.7829
8.8894 8.8899 9.6422 9.6980 9.6994 9.8166 13.2845 13.3003
13.3007
k = 0.1250 0.1250 0.3750 ( 1115 PWs) bands (ev):
-45.0395 -21.6807 -21.6264 -21.6262 -6.1922 -5.4281 -5.3782 -4.3632
-4.3013 -4.2892 -4.2234 -4.1032 3.6472 6.5924 7.1095 7.5853
8.1776 8.4885 9.1073 9.6831 9.8347 10.5293 13.2135 14.3810
14.3907
-45.0288 -21.6770 -21.6224 -21.6222 -6.2158 -5.4520 -5.4001 -4.3598
-4.2977 -4.2860 -4.2226 -4.1037 3.6483 6.5969 7.1127 7.5887
8.1823 8.4927 9.1132 9.6895 9.8421 10.5355 13.2181 14.3869
14.3974
k = 0.1250 0.3750 0.3750 ( 1103 PWs) bands (ev):
-45.0383 -21.6785 -21.6774 -21.6240 -5.9830 -5.3082 -5.2414 -4.3384
-4.2973 -4.2447 -4.1609 -4.0142 3.3024 6.5509 6.6067 6.9512
7.2592 8.3894 9.1676 9.2198 9.7172 10.4504 14.1858 14.3216
14.8324
-45.0276 -21.6747 -21.6737 -21.6200 -6.0045 -5.3310 -5.2644 -4.3350
-4.2940 -4.2431 -4.1604 -4.0159 3.3045 6.5548 6.6115 6.9540
7.2627 8.3943 9.1730 9.2250 9.7223 10.4583 14.1913 14.3274
14.8376
k = 0.3750 0.3750 0.3750 ( 1106 PWs) bands (ev):
-45.0373 -21.6765 -21.6760 -21.6754 -5.5987 -5.4334 -5.4300 -4.2562
-4.2560 -3.9763 -3.9115 -3.9110 3.9094 5.7430 5.7462 6.4419
6.7901 6.7917 7.6797 10.4019 10.4046 10.4821 14.3585 14.6751
14.6762
-45.0265 -21.6728 -21.6723 -21.6717 -5.6184 -5.4521 -5.4486 -4.2529
-4.2525 -3.9790 -3.9160 -3.9155 3.9119 5.7453 5.7485 6.4450
6.7958 6.7974 7.6831 10.4096 10.4123 10.4903 14.3622 14.6794
14.6805
k = 0.3750-0.1250 0.1250 ( 1115 PWs) bands (ev):
-45.0395 -21.6814 -21.6263 -21.6256 -6.1900 -5.4257 -5.3830 -4.3637
-4.3013 -4.2891 -4.2230 -4.1025 3.6454 6.5892 7.1081 7.5877
8.1784 8.4867 9.1093 9.6819 9.8375 10.5303 13.2149 14.3793
14.3902
-45.0288 -21.6777 -21.6223 -21.6216 -6.2137 -5.4496 -5.4049 -4.3602
-4.2978 -4.2858 -4.2221 -4.1031 3.6464 6.5937 7.1114 7.5911
8.1831 8.4910 9.1152 9.6883 9.8449 10.5364 13.2195 14.3852
14.3968
k = 0.3750-0.3750 0.1250 ( 1103 PWs) bands (ev):
-45.0383 -21.6787 -21.6779 -21.6233 -5.9786 -5.3104 -5.2454 -4.3385
-4.2966 -4.2430 -4.1597 -4.0154 3.2986 6.5508 6.6055 6.9526
7.2604 8.3923 9.1702 9.2195 9.7176 10.4474 14.1862 14.3219
14.8306
-45.0276 -21.6750 -21.6742 -21.6193 -6.0002 -5.3332 -5.2683 -4.3349
-4.2933 -4.2415 -4.1593 -4.0170 3.3008 6.5547 6.6102 6.9554
7.2639 8.3972 9.1756 9.2248 9.7226 10.4553 14.1916 14.3277
14.8358
highest occupied, lowest unoccupied level (ev): 10.5303 13.2135
highest occupied, lowest unoccupied level (ev): 10.5364 13.2181
! total energy = -333.73911247 Ry
Harris-Foulkes estimate = -333.73911247 Ry
estimated scf accuracy < 7.4E-13 Ry
! total energy = -333.72163731 Ry
Harris-Foulkes estimate = -333.72163731 Ry
estimated scf accuracy < 7.2E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = -80.06099058 Ry
hartree contribution = 67.51226530 Ry
xc contribution = -49.64774350 Ry
one-electron contribution = -80.04340564 Ry
hartree contribution = 67.48837839 Ry
xc contribution = -49.62396637 Ry
ewald contribution = -271.54264368 Ry
convergence has been achieved in 18 iterations
convergence has been achieved in 17 iterations
Writing output data file pwscf.save
PWSCF : 26.61s CPU time, 27.74s wall time
init_run : 2.32s CPU
electrons : 24.04s CPU
init_run : 0.35s CPU 0.41s WALL ( 1 calls)
electrons : 4.36s CPU 4.56s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.41s CPU
potinit : 0.02s CPU
wfcinit : 0.08s CPU 0.09s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 17.44s CPU ( 18 calls, 0.969 s avg)
sum_band : 4.42s CPU ( 18 calls, 0.246 s avg)
v_of_rho : 0.09s CPU ( 19 calls, 0.005 s avg)
newd : 1.99s CPU ( 19 calls, 0.105 s avg)
mix_rho : 0.12s CPU ( 18 calls, 0.007 s avg)
c_bands : 3.43s CPU 3.55s WALL ( 17 calls)
sum_band : 0.65s CPU 0.70s WALL ( 17 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 18 calls)
newd : 0.28s CPU 0.30s WALL ( 18 calls)
mix_rho : 0.02s CPU 0.01s WALL ( 17 calls)
Called by c_bands:
init_us_2 : 0.39s CPU ( 222 calls, 0.002 s avg)
cegterg : 16.47s CPU ( 108 calls, 0.153 s avg)
init_us_2 : 0.05s CPU 0.06s WALL ( 210 calls)
cegterg : 3.30s CPU 3.41s WALL ( 102 calls)
Called by sum_band:
sum_band:bec : 0.02s CPU 0.01s WALL ( 102 calls)
addusdens : 0.33s CPU 0.33s WALL ( 17 calls)
Called by *egterg:
h_psi : 12.37s CPU ( 416 calls, 0.030 s avg)
s_psi : 0.63s CPU ( 416 calls, 0.002 s avg)
g_psi : 0.26s CPU ( 302 calls, 0.001 s avg)
cdiaghg : 1.17s CPU ( 410 calls, 0.003 s avg)
h_psi : 1.44s CPU 1.53s WALL ( 367 calls)
s_psi : 0.37s CPU 0.34s WALL ( 367 calls)
g_psi : 0.01s CPU 0.01s WALL ( 259 calls)
cdiaghg : 0.69s CPU 0.68s WALL ( 361 calls)
Called by h_psi:
add_vuspsi : 0.66s CPU ( 416 calls, 0.002 s avg)
h_psi:pot : 1.42s CPU 1.52s WALL ( 367 calls)
h_psi:calbec : 0.30s CPU 0.38s WALL ( 367 calls)
vloc_psi : 0.79s CPU 0.80s WALL ( 367 calls)
add_vuspsi : 0.33s CPU 0.34s WALL ( 367 calls)
General routines
calbec : 0.97s CPU ( 524 calls, 0.002 s avg)
cft3s : 12.22s CPU ( 16488 calls, 0.001 s avg)
davcio : 0.00s CPU ( 330 calls, 0.000 s avg)
calbec : 0.42s CPU 0.54s WALL ( 469 calls)
fft : 0.00s CPU 0.02s WALL ( 106 calls)
fftw : 0.85s CPU 0.85s WALL ( 14800 calls)
davcio : 0.00s CPU 0.00s WALL ( 6 calls)
Parallel routines
fft_scatter : 0.26s CPU 0.27s WALL ( 14906 calls)
PWSCF : 4.96s CPU 5.24s WALL
This run was terminated on: 15: 0: 1 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

420
PW/examples/example04/run_xml_example
View File

@ -1,420 +0,0 @@
#!/bin/sh
# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
EXAMPLE_DIR=`pwd`
# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to calculate the polarization via Berry Phase"
$ECHO "in PbTiO3 (contributed by the Vanderbilt Group in Rutgers University)."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x"
PSEUDO_LIST="Pb.pz-d-van.UPF Ti.pz-sp-van_ak.UPF O.pz-van_ak.UPF"
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
$ECHO " checking that needed directories and files exist...\c"
# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
if test ! -d $DIR ; then
$ECHO
$ECHO "ERROR: $DIR not existent or not a directory"
$ECHO "Aborting"
exit 1
fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
if test ! -d $DIR ; then
mkdir $DIR
fi
done
cd $EXAMPLE_DIR/results
# check for executables
for FILE in $BIN_LIST ; do
if test ! -x $BIN_DIR/$FILE ; then
$ECHO
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
$ECHO "Aborting"
exit 1
fi
done
# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
if test ! -r $PSEUDO_DIR/$FILE ; then
$ECHO
$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
$WGET $PSEUDO_DIR/$FILE \
http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null
fi
if test $? != 0; then
$ECHO
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
$ECHO "Aborting"
exit 1
fi
done
$ECHO " done"
# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
# self-consistent calculation
cat > chg.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>
<input calculation="scf">
<cell type="qecell">
<qecell ibrav="1" alat="7.3699">
<real rank="1" n1="5">
0.0 0.0 0.0 0.0 0.0
</real>
</qecell>
</cell>
<atomic_species ntyp="3">
<specie name="Pb">
<property name="mass">
<real>207.2</real>
</property>
<property name="pseudofile">
<string>Pb.pz-d-van.UPF</string>
</property>
</specie>
<specie name="Ti">
<property name="mass">
<real>47.867</real>
</property>
<property name="pseudofile">
<string>Ti.pz-sp-van_ak.UPF</string>
</property>
</specie>
<specie name="O">
<property name="mass">
<real>15.9994</real>
</property>
<property name="pseudofile">
<string>O.pz-van_ak.UPF</string>
</property>
</specie>
</atomic_species>
<atomic_list units="alat" nat="5" >
<atom name="Pb">
<position>
<real rank="1" n1="3">
0.000 0.000 0.010
</real>
</position>
</atom>
<atom name="Ti">
<position>
<real rank="1" n1="3">
0.500 0.500 0.500
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
0.000 0.500 0.500
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
0.500 0.500 0.000
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
0.500 0.000 0.500
</real>
</position>
</atom>
</atomic_list>
<field name="InputOutput">
<parameter name="restart_mode">
<string>
from_scratch
</string>
</parameter>
<parameter name="pseudo_dir">
<string>
$PSEUDO_DIR/
</string>
</parameter>
<parameter name="outdir">
<string>
$TMP_DIR/
</string>
</parameter>
</field>
<field name="Numerics">
<parameter name="ecutwfc">
<real>
30.0
</real>
</parameter>
<parameter name="mixing_beta">
<real>
0.3
</real>
</parameter>
<parameter name="conv_thr">
<real>
1.0e-12
</real>
</parameter>
</field>
<field name="Options">
<parameter name="occupations">
<string>
fixed
</string>
</parameter>
<parameter name="degauss">
<real>
0.00
</real>
</parameter>
<parameter name="nbnd">
<integer>
25
</integer>
</parameter>
</field>
<k_points type="automatic">
<mesh>
<integer rank="1" n1="6">
4 4 4 1 1 1
</integer>
</mesh>
</k_points>
</input>
EOF
$ECHO " running self-consistent calculation in PbTiO3...\c"
$PW_COMMAND < chg.xml > chg.out
check_failure $?
$ECHO " done"
# Berry Phase calculation
cat > BP.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>
<input calculation="nscf">
<cell type="qecell">
<qecell ibrav="1" alat="7.3699">
<real rank="1" n1="5">
0.0 0.0 0.0 0.0 0.0
</real>
</qecell>
</cell>
<atomic_species ntyp="3">
<specie name="Pb">
<property name="mass">
<real>207.2</real>
</property>
<property name="pseudofile">
<string>Pb.pz-d-van.UPF</string>
</property>
</specie>
<specie name="Ti">
<property name="mass">
<real>47.867</real>
</property>
<property name="pseudofile">
<string>Ti.pz-sp-van_ak.UPF</string>
</property>
</specie>
<specie name="O">
<property name="mass">
<real>15.9994</real>
</property>
<property name="pseudofile">
<string>O.pz-van_ak.UPF</string>
</property>
</specie>
</atomic_species>
<atomic_list units="alat" nat="5" >
<atom name="Pb">
<position>
<real rank="1" n1="3">
0.000 0.000 0.010
</real>
</position>
</atom>
<atom name="Ti">
<position>
<real rank="1" n1="3">
0.500 0.500 0.500
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
0.000 0.500 0.500
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
0.500 0.500 0.000
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
0.500 0.000 0.500
</real>
</position>
</atom>
</atomic_list>
<field name="InputOutput">
<parameter name="pseudo_dir">
<string>
$PSEUDO_DIR/
</string>
</parameter>
<parameter name="outdir">
<string>
$TMP_DIR/
</string>
</parameter>
</field>
<field name="Numerics">
<parameter name="ecutwfc">
<real>
30.0
</real>
</parameter>
<parameter name="mixing_beta">
<real>
0.3
</real>
</parameter>
<parameter name="conv_thr">
<real>
1.0e-5
</real>
</parameter>
</field>
<field name="Options">
<parameter name="occupations">
<string>
fixed
</string>
</parameter>
<parameter name="degauss">
<real>
0.00
</real>
</parameter>
<parameter name="nbnd">
<integer>
22
</integer>
</parameter>
</field>
<field name="Fields">
<parameter name="lberry">
<logical>
true
</logical>
</parameter>
<parameter name="gdir">
<integer>
3
</integer>
</parameter>
<parameter name="nppstr">
<integer>
7
</integer>
</parameter>
</field>
<k_points type="automatic">
<mesh>
<integer rank="1" n1="6">
4 4 7 1 1 1
</integer>
</mesh>
</k_points>
</input>
EOF
$ECHO " running Berry Phase calculation for PbTiO3...\c"
$PW_COMMAND < BP.xml > BP.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR: done"

153
PW/examples/example05/reference/Ni_gamma_d8s2.out
View File

@ -1,21 +1,26 @@
Program PWSCF v.5.0.1 starts on 29Aug2012 at 9:29:50
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 2:34
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
R & G space division: proc/bgrp = 4
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Reading input from standard input
file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
gamma-point specific algorithms are used
@ -27,10 +32,9 @@
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1168 420 104 60164 12984 1648
Max 1173 422 106 60165 13027 1658
Min 1168 419 104 60163 13005 1648
Max 1171 422 106 60166 13010 1658
Sum 4677 1685 421 240657 52035 6619
Tot 2339 843 211
@ -46,8 +50,7 @@
convergence threshold = 1.0E-08
mixing beta = 0.2500
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
EXX-fraction = 0.00
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
celldm(1)= 14.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -64,7 +67,7 @@
PseudoPot. # 1 for Ni read from file:
/scratch/dalcorso_sissa/espresso_my_best_version_aug_2012/pseudo/Ni.pbe-nd-rrkjus.UPF
/home/pietro/espresso-svn/pseudo/Ni.pbe-nd-rrkjus.UPF
MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
@ -94,10 +97,9 @@
site n. atom positions (alat units)
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 2
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 120329 G-vectors FFT dimensions: ( 80, 80, 80)
@ -113,17 +115,11 @@
1.0000 0.6000 0.6000 0.6000 0.6000 0.6000
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.08 Mb ( 828, 6)
NL pseudopotentials 0.23 Mb ( 828, 18)
Each V/rho on FFT grid 3.91 Mb ( 128000, 2)
Each G-vector array 0.23 Mb ( 30083)
G-vector shells 0.01 Mb ( 1237)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.15 Mb ( 828, 24)
Each subspace H/S matrix 0.00 Mb ( 24, 24)
Each <psi_i|beta_j> matrix 0.00 Mb ( 18, 6)
Arrays for rho mixing 15.63 Mb ( 128000, 8)
Estimated max dynamical RAM per process > 35.85Mb
Estimated total allocated dynamical RAM > 143.38Mb
Generating pointlists ...
new r_m : 0.4125 (alat units) 5.7750 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000019 0.000000
@ -131,13 +127,12 @@
starting charge 9.99954, renormalised to 10.00000
negative rho (up, down): 0.875E-05 0.292E-05
Atomic wfc used for LDA+U Projector are NOT orthogonalized
negative rho (up, down): 8.749E-06 2.916E-06
Starting wfc are 6 atomic wfcs
total cpu time spent up to now is 1.5 secs
per-process dynamical memory: 40.7 Mb
per-process dynamical memory: 43.4 Mb
Self-consistent Calculation
@ -145,9 +140,9 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
negative rho (up, down): 0.304E-05 0.109E-06
negative rho (up, down): 3.038E-06 1.093E-07
total cpu time spent up to now is 2.8 secs
total cpu time spent up to now is 2.7 secs
total energy = -85.37721426 Ry
Harris-Foulkes estimate = -85.46968121 Ry
@ -160,9 +155,9 @@
Davidson diagonalization with overlap
ethr = 4.70E-03, avg # of iterations = 1.5
negative rho (up, down): 0.111E-02 0.505E-03
negative rho (up, down): 1.113E-03 5.050E-04
total cpu time spent up to now is 4.1 secs
total cpu time spent up to now is 3.8 secs
total energy = -85.42457500 Ry
Harris-Foulkes estimate = -85.41228493 Ry
@ -175,9 +170,9 @@
Davidson diagonalization with overlap
ethr = 1.13E-03, avg # of iterations = 2.0
negative rho (up, down): 0.644E-02 0.390E-02
negative rho (up, down): 6.437E-03 3.898E-03
total cpu time spent up to now is 5.4 secs
total cpu time spent up to now is 4.9 secs
total energy = -85.45594924 Ry
Harris-Foulkes estimate = -85.43683488 Ry
@ -190,9 +185,9 @@
Davidson diagonalization with overlap
ethr = 2.49E-04, avg # of iterations = 1.5
negative rho (up, down): 0.601E-02 0.392E-02
negative rho (up, down): 6.011E-03 3.916E-03
total cpu time spent up to now is 6.7 secs
total cpu time spent up to now is 6.0 secs
total energy = -85.45718111 Ry
Harris-Foulkes estimate = -85.45663504 Ry
@ -205,9 +200,9 @@
Davidson diagonalization with overlap
ethr = 1.61E-05, avg # of iterations = 1.5
negative rho (up, down): 0.382E-02 0.271E-02
negative rho (up, down): 3.822E-03 2.706E-03
total cpu time spent up to now is 8.0 secs
total cpu time spent up to now is 7.1 secs
total energy = -85.45780081 Ry
Harris-Foulkes estimate = -85.45736320 Ry
@ -220,9 +215,9 @@
Davidson diagonalization with overlap
ethr = 2.51E-07, avg # of iterations = 3.0
negative rho (up, down): 0.233E-02 0.172E-02
negative rho (up, down): 2.327E-03 1.716E-03
total cpu time spent up to now is 9.3 secs
total cpu time spent up to now is 8.3 secs
total energy = -85.45819333 Ry
Harris-Foulkes estimate = -85.45781485 Ry
@ -235,9 +230,9 @@
Davidson diagonalization with overlap
ethr = 2.27E-07, avg # of iterations = 2.5
negative rho (up, down): 0.139E-02 0.962E-03
negative rho (up, down): 1.388E-03 9.620E-04
total cpu time spent up to now is 10.6 secs
total cpu time spent up to now is 9.4 secs
total energy = -85.45846822 Ry
Harris-Foulkes estimate = -85.45819814 Ry
@ -250,9 +245,9 @@
Davidson diagonalization with overlap
ethr = 3.98E-09, avg # of iterations = 2.5
negative rho (up, down): 0.800E-03 0.518E-03
negative rho (up, down): 8.000E-04 5.184E-04
total cpu time spent up to now is 12.0 secs
total cpu time spent up to now is 10.6 secs
total energy = -85.45863826 Ry
Harris-Foulkes estimate = -85.45846870 Ry
@ -265,9 +260,9 @@
Davidson diagonalization with overlap
ethr = 3.98E-09, avg # of iterations = 2.0
negative rho (up, down): 0.443E-03 0.275E-03
negative rho (up, down): 4.431E-04 2.751E-04
total cpu time spent up to now is 13.3 secs
total cpu time spent up to now is 11.7 secs
total energy = -85.45874594 Ry
Harris-Foulkes estimate = -85.45863849 Ry
@ -280,9 +275,9 @@
Davidson diagonalization with overlap
ethr = 3.98E-09, avg # of iterations = 2.5
negative rho (up, down): 0.235E-03 0.139E-03
negative rho (up, down): 2.352E-04 1.391E-04
total cpu time spent up to now is 14.6 secs
total cpu time spent up to now is 12.8 secs
total energy = -85.45880825 Ry
Harris-Foulkes estimate = -85.45874623 Ry
@ -295,9 +290,9 @@
Davidson diagonalization with overlap
ethr = 2.21E-10, avg # of iterations = 2.5
negative rho (up, down): 0.121E-03 0.661E-04
negative rho (up, down): 1.210E-04 6.607E-05
total cpu time spent up to now is 16.0 secs
total cpu time spent up to now is 14.0 secs
total energy = -85.45884488 Ry
Harris-Foulkes estimate = -85.45880832 Ry
@ -310,7 +305,10 @@
Davidson diagonalization with overlap
ethr = 1.43E-10, avg # of iterations = 3.0
total cpu time spent up to now is 17.2 secs
Magnetic moment per site:
atom: 1 charge: 9.9588 magn: 2.0058 constr: 0.0000
total cpu time spent up to now is 15.0 secs
End of self-consistent calculation
@ -346,48 +344,55 @@
Writing output data file pwscf.save
init_run : 1.42s CPU 1.43s WALL ( 1 calls)
electrons : 15.34s CPU 15.71s WALL ( 1 calls)
init_run : 1.20s CPU 1.41s WALL ( 1 calls)
electrons : 12.61s CPU 13.56s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.03s WALL ( 1 calls)
potinit : 0.61s CPU 0.62s WALL ( 1 calls)
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.51s CPU 0.55s WALL ( 1 calls)
Called by electrons:
c_bands : 0.71s CPU 0.73s WALL ( 12 calls)
sum_band : 3.63s CPU 3.69s WALL ( 12 calls)
v_of_rho : 6.55s CPU 6.67s WALL ( 13 calls)
newd : 3.78s CPU 3.82s WALL ( 13 calls)
mix_rho : 0.56s CPU 0.57s WALL ( 12 calls)
c_bands : 0.43s CPU 0.44s WALL ( 12 calls)
sum_band : 4.50s CPU 4.90s WALL ( 12 calls)
v_of_rho : 5.41s CPU 5.60s WALL ( 13 calls)
newd : 2.06s CPU 2.39s WALL ( 13 calls)
mix_rho : 0.46s CPU 0.49s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.03s WALL ( 52 calls)
regterg : 0.67s CPU 0.68s WALL ( 24 calls)
init_us_2 : 0.01s CPU 0.02s WALL ( 52 calls)
regterg : 0.39s CPU 0.40s WALL ( 24 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 24 calls)
addusdens : 3.76s CPU 4.12s WALL ( 12 calls)
Called by *egterg:
h_psi : 0.63s CPU 0.63s WALL ( 77 calls)
s_psi : 0.01s CPU 0.01s WALL ( 79 calls)
h_psi : 0.34s CPU 0.34s WALL ( 77 calls)
s_psi : 0.00s CPU 0.01s WALL ( 79 calls)
g_psi : 0.00s CPU 0.00s WALL ( 51 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 75 calls)
rdiaghg : 0.00s CPU 0.01s WALL ( 75 calls)
Called by h_psi:
add_vuspsi : 0.02s CPU 0.01s WALL ( 77 calls)
h_psi:pot : 0.34s CPU 0.34s WALL ( 77 calls)
h_psi:calbec : 0.01s CPU 0.02s WALL ( 77 calls)
vloc_psi : 0.32s CPU 0.31s WALL ( 77 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 77 calls)
General routines
calbec : 0.03s CPU 0.03s WALL ( 103 calls)
fft : 3.57s CPU 3.61s WALL ( 393 calls)
ffts : 0.07s CPU 0.07s WALL ( 50 calls)
fftw : 0.47s CPU 0.48s WALL ( 486 calls)
interpolate : 0.61s CPU 0.63s WALL ( 50 calls)
davcio : 0.00s CPU 0.01s WALL ( 150 calls)
calbec : 0.02s CPU 0.03s WALL ( 103 calls)
fft : 2.85s CPU 3.21s WALL ( 393 calls)
ffts : 0.06s CPU 0.06s WALL ( 50 calls)
fftw : 0.24s CPU 0.26s WALL ( 486 calls)
interpolate : 0.45s CPU 0.49s WALL ( 50 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
Parallel routines
fft_scatter : 2.04s CPU 2.05s WALL ( 929 calls)
fft_scatter : 1.50s CPU 1.88s WALL ( 929 calls)
PWSCF : 16.90s CPU 17.31s WALL
PWSCF : 13.97s CPU 15.16s WALL
This run was terminated on: 9:30: 7 29Aug2012
This run was terminated on: 15: 2:50 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

308
PW/examples/example05/reference/Ni_gamma_d9s1.out
View File

@ -1,21 +1,26 @@
Program PWSCF v.5.0.1 starts on 29Aug2012 at 9:30: 7
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 2:50
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
R & G space division: proc/bgrp = 4
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Reading input from standard input
file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
gamma-point specific algorithms are used
@ -27,10 +32,9 @@
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1168 420 104 60164 12984 1648
Max 1173 422 106 60165 13027 1658
Min 1168 419 104 60163 13005 1648
Max 1171 422 106 60166 13010 1658
Sum 4677 1685 421 240657 52035 6619
Tot 2339 843 211
@ -46,8 +50,7 @@
convergence threshold = 1.0E-08
mixing beta = 0.2500
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
EXX-fraction = 0.00
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
celldm(1)= 14.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -64,7 +67,7 @@
PseudoPot. # 1 for Ni read from file:
/scratch/dalcorso_sissa/espresso_my_best_version_aug_2012/pseudo/Ni.pbe-nd-rrkjus.UPF
/home/pietro/espresso-svn/pseudo/Ni.pbe-nd-rrkjus.UPF
MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
@ -94,10 +97,9 @@
site n. atom positions (alat units)
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 2
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 120329 G-vectors FFT dimensions: ( 80, 80, 80)
@ -113,17 +115,11 @@
0.0000 0.8000 0.8000 0.8000 0.8000 0.8000
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.08 Mb ( 828, 6)
NL pseudopotentials 0.23 Mb ( 828, 18)
Each V/rho on FFT grid 3.91 Mb ( 128000, 2)
Each G-vector array 0.23 Mb ( 30083)
G-vector shells 0.01 Mb ( 1237)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.15 Mb ( 828, 24)
Each subspace H/S matrix 0.00 Mb ( 24, 24)
Each <psi_i|beta_j> matrix 0.00 Mb ( 18, 6)
Arrays for rho mixing 15.63 Mb ( 128000, 8)
Estimated max dynamical RAM per process > 35.85Mb
Estimated total allocated dynamical RAM > 143.38Mb
Generating pointlists ...
new r_m : 0.4125 (alat units) 5.7750 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000019 0.000000
@ -131,13 +127,12 @@
starting charge 9.99954, renormalised to 10.00000
negative rho (up, down): 0.875E-05 0.292E-05
Atomic wfc used for LDA+U Projector are NOT orthogonalized
negative rho (up, down): 8.749E-06 2.916E-06
Starting wfc are 6 atomic wfcs
total cpu time spent up to now is 1.5 secs
per-process dynamical memory: 25.9 Mb
per-process dynamical memory: 43.4 Mb
Self-consistent Calculation
@ -145,9 +140,9 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
negative rho (up, down): 0.304E-05 0.369E-05
negative rho (up, down): 3.038E-06 3.694E-06
total cpu time spent up to now is 2.8 secs
total cpu time spent up to now is 2.6 secs
total energy = -85.43445501 Ry
Harris-Foulkes estimate = -85.35918088 Ry
@ -160,9 +155,9 @@
Davidson diagonalization with overlap
ethr = 2.44E-03, avg # of iterations = 1.0
negative rho (up, down): 0.195E-01 0.380E-01
negative rho (up, down): 1.951E-02 3.800E-02
total cpu time spent up to now is 4.0 secs
total cpu time spent up to now is 3.7 secs
total energy = -85.53217082 Ry
Harris-Foulkes estimate = -85.43632703 Ry
@ -175,9 +170,9 @@
Davidson diagonalization with overlap
ethr = 1.45E-03, avg # of iterations = 1.0
negative rho (up, down): 0.132E-01 0.287E-01
negative rho (up, down): 1.323E-02 2.866E-02
total cpu time spent up to now is 5.2 secs
total cpu time spent up to now is 4.7 secs
total energy = -85.53994589 Ry
Harris-Foulkes estimate = -85.53885002 Ry
@ -190,9 +185,9 @@
Davidson diagonalization with overlap
ethr = 2.90E-06, avg # of iterations = 3.5
negative rho (up, down): 0.801E-02 0.224E-01
negative rho (up, down): 8.007E-03 2.236E-02
total cpu time spent up to now is 6.5 secs
total cpu time spent up to now is 5.8 secs
total energy = -85.54142181 Ry
Harris-Foulkes estimate = -85.54057770 Ry
@ -205,9 +200,9 @@
Davidson diagonalization with overlap
ethr = 7.03E-07, avg # of iterations = 2.5
negative rho (up, down): 0.462E-02 0.165E-01
negative rho (up, down): 4.621E-03 1.651E-02
total cpu time spent up to now is 7.8 secs
total cpu time spent up to now is 6.9 secs
total energy = -85.54224626 Ry
Harris-Foulkes estimate = -85.54146128 Ry
@ -220,9 +215,9 @@
Davidson diagonalization with overlap
ethr = 1.71E-07, avg # of iterations = 3.5
negative rho (up, down): 0.276E-02 0.121E-01
negative rho (up, down): 2.759E-03 1.215E-02
total cpu time spent up to now is 9.1 secs
total cpu time spent up to now is 8.0 secs
total energy = -85.54287042 Ry
Harris-Foulkes estimate = -85.54226098 Ry
@ -235,9 +230,9 @@
Davidson diagonalization with overlap
ethr = 8.45E-08, avg # of iterations = 2.0
negative rho (up, down): 0.149E-02 0.845E-02
negative rho (up, down): 1.492E-03 8.454E-03
total cpu time spent up to now is 10.3 secs
total cpu time spent up to now is 9.1 secs
total energy = -85.54322467 Ry
Harris-Foulkes estimate = -85.54287765 Ry
@ -250,9 +245,9 @@
Davidson diagonalization with overlap
ethr = 2.92E-08, avg # of iterations = 3.5
negative rho (up, down): 0.785E-03 0.580E-02
negative rho (up, down): 7.855E-04 5.804E-03
total cpu time spent up to now is 11.6 secs
total cpu time spent up to now is 10.2 secs
total energy = -85.54339382 Ry
Harris-Foulkes estimate = -85.54322700 Ry
@ -265,11 +260,11 @@
Davidson diagonalization with overlap
ethr = 1.37E-09, avg # of iterations = 4.0
negative rho (up, down): 0.389E-03 0.398E-02
negative rho (up, down): 3.889E-04 3.983E-03
total cpu time spent up to now is 12.9 secs
total cpu time spent up to now is 11.3 secs
total energy = -85.54350743 Ry
total energy = -85.54350744 Ry
Harris-Foulkes estimate = -85.54339460 Ry
estimated scf accuracy < 0.00000046 Ry
@ -280,11 +275,11 @@
Davidson diagonalization with overlap
ethr = 1.37E-09, avg # of iterations = 3.5
negative rho (up, down): 0.183E-03 0.272E-02
negative rho (up, down): 1.832E-04 2.720E-03
total cpu time spent up to now is 14.2 secs
total cpu time spent up to now is 12.4 secs
total energy = -85.54356721 Ry
total energy = -85.54356716 Ry
Harris-Foulkes estimate = -85.54350782 Ry
estimated scf accuracy < 0.00000090 Ry
@ -295,84 +290,162 @@
Davidson diagonalization with overlap
ethr = 1.37E-09, avg # of iterations = 3.5
negative rho (up, down): 0.836E-04 0.182E-02
negative rho (up, down): 8.553E-05 1.847E-03
total cpu time spent up to now is 15.5 secs
total cpu time spent up to now is 13.5 secs
total energy = -85.54360595 Ry
Harris-Foulkes estimate = -85.54356741 Ry
estimated scf accuracy < 0.00000114 Ry
total energy = -85.54360654 Ry
Harris-Foulkes estimate = -85.54356737 Ry
estimated scf accuracy < 0.00000118 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 12 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.37E-09, avg # of iterations = 3.5
ethr = 1.37E-09, avg # of iterations = 2.5
negative rho (up, down): 0.374E-04 0.125E-02
negative rho (up, down): 3.601E-05 1.220E-03
total cpu time spent up to now is 16.8 secs
total cpu time spent up to now is 14.6 secs
total energy = -85.54362832 Ry
Harris-Foulkes estimate = -85.54360607 Ry
estimated scf accuracy < 0.00000215 Ry
total energy = -85.54362902 Ry
Harris-Foulkes estimate = -85.54360664 Ry
estimated scf accuracy < 0.00000103 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 13 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.37E-09, avg # of iterations = 3.5
ethr = 1.37E-09, avg # of iterations = 3.0
negative rho (up, down): 0.145E-04 0.858E-03
negative rho (up, down): 1.289E-05 7.859E-04
total cpu time spent up to now is 18.1 secs
total cpu time spent up to now is 15.7 secs
total energy = -85.54364560 Ry
Harris-Foulkes estimate = -85.54362849 Ry
estimated scf accuracy < 0.00000056 Ry
total energy = -85.54364048 Ry
Harris-Foulkes estimate = -85.54362912 Ry
estimated scf accuracy < 0.00000225 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 14 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.37E-09, avg # of iterations = 3.5
ethr = 1.37E-09, avg # of iterations = 3.0
negative rho (up, down): 0.493E-05 0.580E-03
negative rho (up, down): 4.941E-06 5.514E-04
total cpu time spent up to now is 19.4 secs
total cpu time spent up to now is 16.8 secs
total energy = -85.54365398 Ry
Harris-Foulkes estimate = -85.54364568 Ry
estimated scf accuracy < 0.00000008 Ry
total energy = -85.54365069 Ry
Harris-Foulkes estimate = -85.54364060 Ry
estimated scf accuracy < 0.00000488 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 15 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 8.33E-10, avg # of iterations = 2.5
ethr = 1.37E-09, avg # of iterations = 4.0
negative rho (up, down): 0.159E-05 0.395E-03
negative rho (up, down): 1.657E-06 3.808E-04
total cpu time spent up to now is 20.6 secs
total cpu time spent up to now is 17.9 secs
total energy = -85.54365921 Ry
Harris-Foulkes estimate = -85.54365400 Ry
estimated scf accuracy < 0.00000005 Ry
total energy = -85.54365883 Ry
Harris-Foulkes estimate = -85.54365101 Ry
estimated scf accuracy < 0.00000105 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 16 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 5.46E-10, avg # of iterations = 3.0
ethr = 1.37E-09, avg # of iterations = 3.0
negative rho (up, down): 0.000E+00 0.162E-04
negative rho (up, down): 4.906E-07 2.391E-04
total cpu time spent up to now is 21.8 secs
total cpu time spent up to now is 19.0 secs
total energy = -85.54366137 Ry
Harris-Foulkes estimate = -85.54365894 Ry
estimated scf accuracy < 0.00000012 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 17 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.19E-09, avg # of iterations = 2.5
negative rho (up, down): 1.352E-07 1.520E-04
total cpu time spent up to now is 20.1 secs
total energy = -85.54366437 Ry
Harris-Foulkes estimate = -85.54366140 Ry
estimated scf accuracy < 0.00000045 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 18 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.19E-09, avg # of iterations = 2.0
negative rho (up, down): 2.668E-08 9.477E-05
total cpu time spent up to now is 21.2 secs
total energy = -85.54366291 Ry
Harris-Foulkes estimate = -85.54366438 Ry
estimated scf accuracy < 0.00000056 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 19 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.19E-09, avg # of iterations = 1.5
negative rho (up, down): 1.366E-08 7.292E-05
total cpu time spent up to now is 22.3 secs
total energy = -85.54366684 Ry
Harris-Foulkes estimate = -85.54366292 Ry
estimated scf accuracy < 0.00000076 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 20 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.19E-09, avg # of iterations = 3.0
negative rho (up, down): 8.380E-09 5.208E-05
total cpu time spent up to now is 23.4 secs
total energy = -85.54366504 Ry
Harris-Foulkes estimate = -85.54366694 Ry
estimated scf accuracy < 0.00000005 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 21 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 4.67E-10, avg # of iterations = 3.0
negative rho (up, down): 0.000E+00 1.625E-05
Magnetic moment per site:
atom: 1 charge: 9.9592 magn: 1.9637 constr: 0.0000
total cpu time spent up to now is 24.4 secs
End of self-consistent calculation
@ -381,75 +454,82 @@
k = 0.0000 0.0000 0.0000 ( 3310 PWs) bands (ev):
-4.5581 -4.7343 -4.7298 -4.7301 -4.7340 -4.7298
-4.5578 -4.7332 -4.7295 -4.7295 -4.7338 -4.7290
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 3310 PWs) bands (ev):
-3.5731 -3.5991 -3.5948 -3.5949 -3.5990 -3.5948
-3.5711 -3.5982 -3.5942 -3.5942 -3.5984 -3.5940
! total energy = -85.54366452 Ry
Harris-Foulkes estimate = -85.54365924 Ry
estimated scf accuracy < 2.4E-09 Ry
! total energy = -85.54366439 Ry
Harris-Foulkes estimate = -85.54366505 Ry
estimated scf accuracy < 1.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -86.77835900 Ry
hartree contribution = 51.54364869 Ry
xc contribution = -30.04254364 Ry
one-electron contribution = -86.77897742 Ry
hartree contribution = 51.54442196 Ry
xc contribution = -30.04269837 Ry
ewald contribution = -20.26641057 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
convergence has been achieved in 16 iterations
convergence has been achieved in 21 iterations
Writing output data file pwscf.save
init_run : 1.42s CPU 1.43s WALL ( 1 calls)
electrons : 19.79s CPU 20.30s WALL ( 1 calls)
init_run : 1.24s CPU 1.41s WALL ( 1 calls)
electrons : 21.43s CPU 22.97s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.61s CPU 0.61s WALL ( 1 calls)
potinit : 0.52s CPU 0.55s WALL ( 1 calls)
Called by electrons:
c_bands : 1.08s CPU 1.10s WALL ( 16 calls)
sum_band : 4.79s CPU 4.87s WALL ( 16 calls)
v_of_rho : 7.91s CPU 8.08s WALL ( 17 calls)
newd : 4.90s CPU 4.95s WALL ( 17 calls)
mix_rho : 0.77s CPU 0.77s WALL ( 16 calls)
c_bands : 0.84s CPU 0.86s WALL ( 21 calls)
sum_band : 7.79s CPU 8.44s WALL ( 21 calls)
v_of_rho : 8.44s CPU 8.73s WALL ( 22 calls)
newd : 3.54s CPU 4.06s WALL ( 22 calls)
mix_rho : 0.84s CPU 0.90s WALL ( 21 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.04s WALL ( 68 calls)
regterg : 1.02s CPU 1.05s WALL ( 32 calls)
init_us_2 : 0.05s CPU 0.04s WALL ( 88 calls)
regterg : 0.76s CPU 0.79s WALL ( 42 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 42 calls)
addusdens : 6.53s CPU 7.08s WALL ( 21 calls)
Called by *egterg:
h_psi : 0.93s CPU 0.95s WALL ( 124 calls)
s_psi : 0.02s CPU 0.02s WALL ( 126 calls)
g_psi : 0.00s CPU 0.00s WALL ( 90 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 122 calls)
h_psi : 0.64s CPU 0.67s WALL ( 157 calls)
s_psi : 0.02s CPU 0.03s WALL ( 159 calls)
g_psi : 0.00s CPU 0.00s WALL ( 113 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 155 calls)
Called by h_psi:
add_vuspsi : 0.03s CPU 0.02s WALL ( 124 calls)
h_psi:pot : 0.64s CPU 0.66s WALL ( 157 calls)
h_psi:calbec : 0.04s CPU 0.04s WALL ( 157 calls)
vloc_psi : 0.58s CPU 0.60s WALL ( 157 calls)
add_vuspsi : 0.02s CPU 0.03s WALL ( 157 calls)
General routines
calbec : 0.04s CPU 0.04s WALL ( 158 calls)
fft : 4.63s CPU 4.68s WALL ( 517 calls)
ffts : 0.09s CPU 0.10s WALL ( 66 calls)
fftw : 0.70s CPU 0.71s WALL ( 728 calls)
interpolate : 0.81s CPU 0.83s WALL ( 66 calls)
davcio : 0.00s CPU 0.01s WALL ( 198 calls)
calbec : 0.05s CPU 0.05s WALL ( 201 calls)
fft : 4.70s CPU 5.14s WALL ( 672 calls)
ffts : 0.08s CPU 0.09s WALL ( 86 calls)
fftw : 0.49s CPU 0.50s WALL ( 934 calls)
interpolate : 0.82s CPU 0.84s WALL ( 86 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
Parallel routines
fft_scatter : 2.64s CPU 2.68s WALL ( 1311 calls)
fft_scatter : 2.52s CPU 2.81s WALL ( 1692 calls)
PWSCF : 21.36s CPU 21.90s WALL
PWSCF : 22.84s CPU 24.56s WALL
This run was terminated on: 9:30:29 29Aug2012
This run was terminated on: 15: 3:14 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

278
PW/examples/example05/reference/O.out
View File

@ -1,37 +1,43 @@
Program PWSCF v.4.1a starts ...
Today is 10Jul2009 at 18:28:30
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 2:23
Parallel version (MPI)
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Number of processors in use: 1
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Current dimensions of program pwscf are:
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
Too few procs for parallel algorithm
we need at least 4 procs per pool
a serial algorithm will be used
Planes per process (thick) : nr3 = 72 npp = 72 ncplane = 5184
Planes per process (smooth): nr3s= 48 npps= 48 ncplanes= 2304
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 72 3365 146989 48 1685 52035 421 6619
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 841 421 105 36747 13007 1653
Max 842 422 106 36748 13010 1658
Sum 3365 1685 421 146989 52035 6619
bravais-lattice index = 1
lattice parameter (a_0) = 14.0000 a.u.
lattice parameter (alat) = 14.0000 a.u.
unit-cell volume = 2744.0000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
@ -42,23 +48,25 @@
convergence threshold = 1.0E-08
mixing beta = 0.2500
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
celldm(1)= 14.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for O read from file O.pbe-rrkjus.UPF
PseudoPot. # 1 for O read from file:
/home/pietro/espresso-svn/pseudo/O.pbe-rrkjus.UPF
MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 points, 4 beta functions with:
@ -76,20 +84,22 @@
atomic species magnetization
O 0.500
No symmetry!
No symmetry found
Cartesian axes
site n. atom positions (a_0 units)
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
site n. atom positions (alat units)
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 2
cart. coord. in units 2pi/a_0
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
G cutoff = 1072.3834 ( 146989 G-vectors) FFT grid: ( 72, 72, 72)
G cutoff = 536.1917 ( 52035 G-vectors) smooth grid: ( 48, 48, 48)
Dense grid: 146989 G-vectors FFT dimensions: ( 72, 72, 72)
Smooth grid: 52035 G-vectors FFT dimensions: ( 48, 48, 48)
Occupations read from input
@ -101,28 +111,22 @@
1.0000 0.3333 0.3333 0.3333 0.0000 0.0000
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.61 Mb ( 6619, 6)
NL pseudopotentials 0.81 Mb ( 6619, 8)
Each V/rho on FFT grid 11.39 Mb ( 373248, 2)
Each G-vector array 1.12 Mb ( 146989)
G-vector shells 0.01 Mb ( 896)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.42 Mb ( 6619, 24)
Each subspace H/S matrix 0.01 Mb ( 24, 24)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 6)
Arrays for rho mixing 45.56 Mb ( 373248, 8)
Estimated max dynamical RAM per process > 37.57Mb
Estimated total allocated dynamical RAM > 150.29Mb
Generating pointlists ...
new r_m : 0.4125 (alat units) 5.7750 (a.u.) for type 1
Initial potential from superposition of free atoms
starting charge 6.00000, renormalised to 6.00000
negative rho (up, down): 0.232E-04 0.773E-05
Starting wfc are 4 atomic + 2 random wfc
negative rho (up, down): 2.318E-05 7.728E-06
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 3.17 secs
total cpu time spent up to now is 0.9 secs
per-process dynamical memory: 109.6 Mb
per-process dynamical memory: 30.4 Mb
Self-consistent Calculation
@ -134,15 +138,15 @@
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.22E-04, avg # of iterations = 2.0
ethr = 2.23E-04, avg # of iterations = 1.5
negative rho (up, down): 0.325E-04 0.145E-04
negative rho (up, down): 3.253E-05 1.467E-05
total cpu time spent up to now is 7.50 secs
total cpu time spent up to now is 1.7 secs
total energy = -31.48807720 Ry
Harris-Foulkes estimate = -31.47571399 Ry
estimated scf accuracy < 0.01336683 Ry
total energy = -31.48807272 Ry
Harris-Foulkes estimate = -31.47571435 Ry
estimated scf accuracy < 0.01336124 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
@ -151,13 +155,13 @@
Davidson diagonalization with overlap
ethr = 2.23E-04, avg # of iterations = 1.0
negative rho (up, down): 0.992E-03 0.110E-02
negative rho (up, down): 9.862E-04 1.104E-03
total cpu time spent up to now is 10.44 secs
total cpu time spent up to now is 2.3 secs
total energy = -31.50377441 Ry
Harris-Foulkes estimate = -31.48813721 Ry
estimated scf accuracy < 0.00756555 Ry
total energy = -31.50377461 Ry
Harris-Foulkes estimate = -31.48813524 Ry
estimated scf accuracy < 0.00756800 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
@ -166,87 +170,87 @@
Davidson diagonalization with overlap
ethr = 1.26E-04, avg # of iterations = 1.0
negative rho (up, down): 0.606E-03 0.928E-03
negative rho (up, down): 6.118E-04 9.248E-04
total cpu time spent up to now is 13.39 secs
total cpu time spent up to now is 2.8 secs
total energy = -31.50422839 Ry
Harris-Foulkes estimate = -31.50426631 Ry
estimated scf accuracy < 0.00023974 Ry
total energy = -31.50423602 Ry
Harris-Foulkes estimate = -31.50426443 Ry
estimated scf accuracy < 0.00023879 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 4 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 4.00E-06, avg # of iterations = 8.0
ethr = 3.98E-06, avg # of iterations = 8.5
negative rho (up, down): 0.420E-03 0.575E-03
negative rho (up, down): 4.117E-04 5.718E-04
total cpu time spent up to now is 16.69 secs
total cpu time spent up to now is 3.4 secs
total energy = -31.50433501 Ry
Harris-Foulkes estimate = -31.50430298 Ry
estimated scf accuracy < 0.00001207 Ry
total energy = -31.50433635 Ry
Harris-Foulkes estimate = -31.50430617 Ry
estimated scf accuracy < 0.00000980 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 5 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 2.01E-07, avg # of iterations = 1.5
ethr = 1.63E-07, avg # of iterations = 1.5
negative rho (up, down): 0.189E-03 0.324E-03
negative rho (up, down): 1.788E-04 3.185E-04
total cpu time spent up to now is 19.75 secs
total cpu time spent up to now is 4.0 secs
total energy = -31.50434159 Ry
Harris-Foulkes estimate = -31.50433749 Ry
estimated scf accuracy < 0.00000665 Ry
total energy = -31.50434171 Ry
Harris-Foulkes estimate = -31.50433814 Ry
estimated scf accuracy < 0.00000609 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 6 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.11E-07, avg # of iterations = 2.0
ethr = 1.02E-07, avg # of iterations = 2.0
negative rho (up, down): 0.123E-03 0.221E-03
negative rho (up, down): 1.238E-04 2.215E-04
total cpu time spent up to now is 22.90 secs
total cpu time spent up to now is 4.6 secs
total energy = -31.50434256 Ry
Harris-Foulkes estimate = -31.50434419 Ry
estimated scf accuracy < 0.00000094 Ry
total energy = -31.50434270 Ry
Harris-Foulkes estimate = -31.50434441 Ry
estimated scf accuracy < 0.00000055 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 7 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.57E-08, avg # of iterations = 1.5
ethr = 9.19E-09, avg # of iterations = 2.0
negative rho (up, down): 0.102E-03 0.159E-03
negative rho (up, down): 1.022E-04 1.586E-04
total cpu time spent up to now is 26.02 secs
total cpu time spent up to now is 5.2 secs
total energy = -31.50434198 Ry
Harris-Foulkes estimate = -31.50434286 Ry
estimated scf accuracy < 0.00000006 Ry
Harris-Foulkes estimate = -31.50434287 Ry
estimated scf accuracy < 0.00000005 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 8 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.08E-09, avg # of iterations = 1.5
ethr = 8.56E-10, avg # of iterations = 1.5
negative rho (up, down): 0.900E-04 0.115E-03
negative rho (up, down): 9.073E-05 1.153E-04
total cpu time spent up to now is 29.14 secs
total cpu time spent up to now is 5.8 secs
total energy = -31.50434185 Ry
Harris-Foulkes estimate = -31.50434199 Ry
total energy = -31.50434186 Ry
Harris-Foulkes estimate = -31.50434198 Ry
estimated scf accuracy < 0.00000003 Ry
total magnetization = 2.00 Bohr mag/cell
@ -254,11 +258,14 @@
iteration # 9 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 5.68E-10, avg # of iterations = 2.0
ethr = 4.78E-10, avg # of iterations = 2.0
negative rho (up, down): 0.802E-04 0.439E-04
negative rho (up, down): 8.019E-05 4.387E-05
total cpu time spent up to now is 31.99 secs
Magnetic moment per site:
atom: 1 charge: 5.9995 magn: 2.0001 constr: 0.0000
total cpu time spent up to now is 6.3 secs
End of self-consistent calculation
@ -267,26 +274,26 @@
k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev):
-25.0598 -10.0346 -10.0346 -10.0346 -0.5794 2.1165
-25.0597 -10.0345 -10.0345 -10.0345 -0.5792 2.1167
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev):
-21.6730 -6.8529 -6.8529 -6.8529 -0.4733 2.2767
-21.6728 -6.8528 -6.8528 -6.8528 -0.4733 2.2715
highest occupied, lowest unoccupied level (ev): -6.8529 -0.5794
highest occupied, lowest unoccupied level (ev): -6.8528 -0.5792
! total energy = -31.50434356 Ry
Harris-Foulkes estimate = -31.50434186 Ry
estimated scf accuracy < 1.2E-09 Ry
Harris-Foulkes estimate = -31.50434187 Ry
estimated scf accuracy < 1.6E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -37.61413855 Ry
hartree contribution = 20.01366120 Ry
xc contribution = -6.60795837 Ry
one-electron contribution = -37.61409973 Ry
hartree contribution = 20.01361361 Ry
xc contribution = -6.60794960 Ry
ewald contribution = -7.29590784 Ry
total magnetization = 2.00 Bohr mag/cell
@ -295,40 +302,57 @@
convergence has been achieved in 9 iterations
Writing output data file pwscf.save
PWSCF : 32.16s CPU time, 35.19s wall time
init_run : 3.11s CPU
electrons : 28.82s CPU
init_run : 0.69s CPU 0.88s WALL ( 1 calls)
electrons : 5.07s CPU 5.42s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.16s CPU
potinit : 1.52s CPU
wfcinit : 0.02s CPU 0.03s WALL ( 1 calls)
potinit : 0.34s CPU 0.43s WALL ( 1 calls)
Called by electrons:
c_bands : 4.33s CPU ( 10 calls, 0.433 s avg)
sum_band : 6.81s CPU ( 10 calls, 0.681 s avg)
v_of_rho : 11.95s CPU ( 10 calls, 1.195 s avg)
newd : 3.64s CPU ( 10 calls, 0.364 s avg)
mix_rho : 1.80s CPU ( 10 calls, 0.180 s avg)
c_bands : 0.58s CPU 0.59s WALL ( 10 calls)
sum_band : 1.35s CPU 1.45s WALL ( 10 calls)
v_of_rho : 2.54s CPU 2.76s WALL ( 10 calls)
newd : 0.51s CPU 0.56s WALL ( 10 calls)
mix_rho : 0.22s CPU 0.24s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.14s CPU ( 42 calls, 0.003 s avg)
cegterg : 4.20s CPU ( 20 calls, 0.210 s avg)
init_us_2 : 0.02s CPU 0.02s WALL ( 42 calls)
cegterg : 0.56s CPU 0.57s WALL ( 20 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 20 calls)
addusdens : 0.91s CPU 0.96s WALL ( 10 calls)
Called by *egterg:
h_psi : 3.84s CPU ( 74 calls, 0.052 s avg)
s_psi : 0.05s CPU ( 74 calls, 0.001 s avg)
g_psi : 0.07s CPU ( 52 calls, 0.001 s avg)
cdiaghg : 0.02s CPU ( 70 calls, 0.000 s avg)
h_psi : 0.46s CPU 0.47s WALL ( 75 calls)
s_psi : 0.01s CPU 0.01s WALL ( 75 calls)
g_psi : 0.00s CPU 0.00s WALL ( 53 calls)
cdiaghg : 0.00s CPU 0.01s WALL ( 71 calls)
Called by h_psi:
add_vuspsi : 0.05s CPU ( 74 calls, 0.001 s avg)
h_psi:pot : 0.46s CPU 0.47s WALL ( 75 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 75 calls)
vloc_psi : 0.42s CPU 0.44s WALL ( 75 calls)
add_vuspsi : 0.02s CPU 0.01s WALL ( 75 calls)
General routines
calbec : 0.10s CPU ( 94 calls, 0.001 s avg)
cft3s : 12.39s CPU ( 1083 calls, 0.011 s avg)
interpolate : 1.80s CPU ( 40 calls, 0.045 s avg)
davcio : 0.00s CPU ( 62 calls, 0.000 s avg)
calbec : 0.03s CPU 0.03s WALL ( 95 calls)
fft : 1.22s CPU 1.47s WALL ( 307 calls)
ffts : 0.03s CPU 0.05s WALL ( 40 calls)
fftw : 0.39s CPU 0.42s WALL ( 762 calls)
interpolate : 0.24s CPU 0.27s WALL ( 40 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 0.71s CPU 0.94s WALL ( 1109 calls)
PWSCF : 5.88s CPU 6.43s WALL
This run was terminated on: 15: 2:29 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

275
PW/examples/example05/reference/O_gamma.out
View File

@ -1,40 +1,45 @@
Program PWSCF v.4.1a starts ...
Today is 10Jul2009 at 18:29: 5
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 2:29
Parallel version (MPI)
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Number of processors in use: 1
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Current dimensions of program pwscf are:
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
gamma-point specific algorithms are used
Subspace diagonalization in iterative solution of the eigenvalue problem:
Too few procs for parallel algorithm
we need at least 4 procs per pool
a serial algorithm will be used
Planes per process (thick) : nr3 = 72 npp = 72 ncplane = 5184
Planes per process (smooth): nr3s= 48 npps= 48 ncplanes= 2304
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 72 3365 146989 48 1685 52035 421 6619
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 840 419 104 36744 13005 1648
Max 842 422 106 36750 13010 1658
Sum 3365 1685 421 146989 52035 6619
bravais-lattice index = 1
lattice parameter (a_0) = 14.0000 a.u.
lattice parameter (alat) = 14.0000 a.u.
unit-cell volume = 2744.0000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
@ -45,23 +50,25 @@
convergence threshold = 1.0E-08
mixing beta = 0.2500
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
celldm(1)= 14.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for O read from file O.pbe-rrkjus.UPF
PseudoPot. # 1 for O read from file:
/home/pietro/espresso-svn/pseudo/O.pbe-rrkjus.UPF
MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 points, 4 beta functions with:
@ -79,20 +86,22 @@
atomic species magnetization
O 0.500
No symmetry!
No symmetry found
Cartesian axes
site n. atom positions (a_0 units)
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
site n. atom positions (alat units)
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 2
cart. coord. in units 2pi/a_0
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
G cutoff = 1072.3834 ( 73495 G-vectors) FFT grid: ( 72, 72, 72)
G cutoff = 536.1917 ( 26018 G-vectors) smooth grid: ( 48, 48, 48)
Dense grid: 73495 G-vectors FFT dimensions: ( 72, 72, 72)
Smooth grid: 26018 G-vectors FFT dimensions: ( 48, 48, 48)
Occupations read from input
@ -104,28 +113,22 @@
1.0000 0.3333 0.3333 0.3333 0.0000 0.0000
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.30 Mb ( 3310, 6)
NL pseudopotentials 0.40 Mb ( 3310, 8)
Each V/rho on FFT grid 11.39 Mb ( 373248, 2)
Each G-vector array 0.56 Mb ( 73495)
G-vector shells 0.01 Mb ( 896)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.61 Mb ( 3310, 24)
Each subspace H/S matrix 0.00 Mb ( 24, 24)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 6)
Arrays for rho mixing 45.56 Mb ( 373248, 8)
Estimated max dynamical RAM per process > 23.77Mb
Estimated total allocated dynamical RAM > 95.08Mb
Generating pointlists ...
new r_m : 0.4125 (alat units) 5.7750 (a.u.) for type 1
Initial potential from superposition of free atoms
starting charge 6.00000, renormalised to 6.00000
negative rho (up, down): 0.232E-04 0.773E-05
Starting wfc are 4 atomic + 2 random wfc
negative rho (up, down): 2.318E-05 7.728E-06
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 2.83 secs
total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 72.7 Mb
per-process dynamical memory: 25.9 Mb
Self-consistent Calculation
@ -139,13 +142,13 @@
Davidson diagonalization with overlap
ethr = 2.22E-04, avg # of iterations = 1.5
negative rho (up, down): 0.325E-04 0.145E-04
negative rho (up, down): 3.253E-05 1.429E-05
total cpu time spent up to now is 6.04 secs
total cpu time spent up to now is 1.3 secs
total energy = -31.48807321 Ry
Harris-Foulkes estimate = -31.47571463 Ry
estimated scf accuracy < 0.01335518 Ry
total energy = -31.48807253 Ry
Harris-Foulkes estimate = -31.47571603 Ry
estimated scf accuracy < 0.01335043 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
@ -154,13 +157,13 @@
Davidson diagonalization with overlap
ethr = 2.23E-04, avg # of iterations = 1.0
negative rho (up, down): 0.991E-03 0.111E-02
negative rho (up, down): 9.878E-04 1.102E-03
total cpu time spent up to now is 8.30 secs
total cpu time spent up to now is 1.8 secs
total energy = -31.50377476 Ry
Harris-Foulkes estimate = -31.48813504 Ry
estimated scf accuracy < 0.00756534 Ry
total energy = -31.50377219 Ry
Harris-Foulkes estimate = -31.48813419 Ry
estimated scf accuracy < 0.00756381 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
@ -169,99 +172,102 @@
Davidson diagonalization with overlap
ethr = 1.26E-04, avg # of iterations = 1.0
negative rho (up, down): 0.610E-03 0.925E-03
negative rho (up, down): 6.171E-04 9.226E-04
total cpu time spent up to now is 10.62 secs
total cpu time spent up to now is 2.2 secs
total energy = -31.50423456 Ry
Harris-Foulkes estimate = -31.50426736 Ry
estimated scf accuracy < 0.00023636 Ry
total energy = -31.50423735 Ry
Harris-Foulkes estimate = -31.50426354 Ry
estimated scf accuracy < 0.00023510 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 4 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 3.94E-06, avg # of iterations = 4.5
ethr = 3.92E-06, avg # of iterations = 8.0
negative rho (up, down): 0.418E-03 0.576E-03
negative rho (up, down): 4.101E-04 5.695E-04
total cpu time spent up to now is 13.06 secs
total cpu time spent up to now is 2.7 secs
total energy = -31.50433578 Ry
Harris-Foulkes estimate = -31.50430521 Ry
estimated scf accuracy < 0.00001060 Ry
total energy = -31.50433654 Ry
Harris-Foulkes estimate = -31.50430598 Ry
estimated scf accuracy < 0.00000937 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 5 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.77E-07, avg # of iterations = 2.0
ethr = 1.56E-07, avg # of iterations = 1.5
negative rho (up, down): 0.178E-03 0.319E-03
negative rho (up, down): 1.733E-04 3.151E-04
total cpu time spent up to now is 15.46 secs
total cpu time spent up to now is 3.1 secs
total energy = -31.50434170 Ry
Harris-Foulkes estimate = -31.50433793 Ry
estimated scf accuracy < 0.00000631 Ry
total energy = -31.50434158 Ry
Harris-Foulkes estimate = -31.50433814 Ry
estimated scf accuracy < 0.00000599 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 6 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.05E-07, avg # of iterations = 2.0
ethr = 9.98E-08, avg # of iterations = 2.0
negative rho (up, down): 0.127E-03 0.222E-03
negative rho (up, down): 1.249E-04 2.222E-04
total cpu time spent up to now is 17.88 secs
total cpu time spent up to now is 3.5 secs
total energy = -31.50434276 Ry
Harris-Foulkes estimate = -31.50434438 Ry
estimated scf accuracy < 0.00000048 Ry
Harris-Foulkes estimate = -31.50434442 Ry
estimated scf accuracy < 0.00000043 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 7 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 8.00E-09, avg # of iterations = 1.5
ethr = 7.10E-09, avg # of iterations = 2.0
negative rho (up, down): 0.104E-03 0.159E-03
negative rho (up, down): 1.029E-04 1.589E-04
total cpu time spent up to now is 20.28 secs
total cpu time spent up to now is 4.0 secs
total energy = -31.50434199 Ry
Harris-Foulkes estimate = -31.50434286 Ry
estimated scf accuracy < 0.00000001 Ry
total energy = -31.50434198 Ry
Harris-Foulkes estimate = -31.50434288 Ry
estimated scf accuracy < 0.00000004 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 8 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 2.07E-10, avg # of iterations = 2.0
ethr = 6.32E-10, avg # of iterations = 1.5
negative rho (up, down): 0.904E-04 0.115E-03
negative rho (up, down): 9.069E-05 1.151E-04
total cpu time spent up to now is 22.72 secs
total cpu time spent up to now is 4.4 secs
total energy = -31.50434186 Ry
total energy = -31.50434187 Ry
Harris-Foulkes estimate = -31.50434199 Ry
estimated scf accuracy < 0.00000001 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 9 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.98E-10, avg # of iterations = 2.0
ethr = 3.09E-10, avg # of iterations = 2.0
negative rho (up, down): 0.802E-04 0.439E-04
negative rho (up, down): 8.019E-05 4.386E-05
total cpu time spent up to now is 24.91 secs
Magnetic moment per site:
atom: 1 charge: 5.9995 magn: 2.0001 constr: 0.0000
total cpu time spent up to now is 4.9 secs
End of self-consistent calculation
@ -270,26 +276,26 @@
k = 0.0000 0.0000 0.0000 ( 3310 PWs) bands (ev):
-25.0597 -10.0345 -10.0345 -10.0345 -0.5793 2.1170
-25.0597 -10.0346 -10.0346 -10.0346 -0.5792 2.1166
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 3310 PWs) bands (ev):
-21.6728 -6.8528 -6.8528 -6.8528 -0.4732 2.2733
-21.6728 -6.8528 -6.8528 -6.8528 -0.4733 2.2745
highest occupied, lowest unoccupied level (ev): -6.8528 -0.5793
highest occupied, lowest unoccupied level (ev): -6.8528 -0.5792
! total energy = -31.50434356 Ry
Harris-Foulkes estimate = -31.50434187 Ry
estimated scf accuracy < 2.1E-10 Ry
estimated scf accuracy < 2.2E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -37.61408024 Ry
hartree contribution = 20.01358690 Ry
xc contribution = -6.60794237 Ry
one-electron contribution = -37.61410357 Ry
hartree contribution = 20.01361910 Ry
xc contribution = -6.60795125 Ry
ewald contribution = -7.29590784 Ry
total magnetization = 2.00 Bohr mag/cell
@ -298,40 +304,57 @@
convergence has been achieved in 9 iterations
Writing output data file pwscf.save
PWSCF : 25.05s CPU time, 27.10s wall time
init_run : 2.76s CPU
electrons : 22.08s CPU
init_run : 0.63s CPU 0.70s WALL ( 1 calls)
electrons : 3.97s CPU 4.13s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.09s CPU
potinit : 1.50s CPU
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.34s CPU 0.36s WALL ( 1 calls)
Called by electrons:
c_bands : 2.19s CPU ( 10 calls, 0.219 s avg)
sum_band : 4.39s CPU ( 10 calls, 0.439 s avg)
v_of_rho : 11.72s CPU ( 10 calls, 1.172 s avg)
newd : 1.97s CPU ( 10 calls, 0.197 s avg)
mix_rho : 1.41s CPU ( 10 calls, 0.141 s avg)
c_bands : 0.30s CPU 0.31s WALL ( 10 calls)
sum_band : 0.79s CPU 0.85s WALL ( 10 calls)
v_of_rho : 2.51s CPU 2.58s WALL ( 10 calls)
newd : 0.27s CPU 0.29s WALL ( 10 calls)
mix_rho : 0.19s CPU 0.21s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.07s CPU ( 42 calls, 0.002 s avg)
regterg : 2.13s CPU ( 20 calls, 0.106 s avg)
init_us_2 : 0.01s CPU 0.01s WALL ( 42 calls)
regterg : 0.29s CPU 0.30s WALL ( 20 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 20 calls)
addusdens : 0.42s CPU 0.44s WALL ( 10 calls)
Called by *egterg:
h_psi : 1.98s CPU ( 69 calls, 0.029 s avg)
s_psi : 0.01s CPU ( 69 calls, 0.000 s avg)
g_psi : 0.04s CPU ( 47 calls, 0.001 s avg)
rdiaghg : 0.01s CPU ( 65 calls, 0.000 s avg)
h_psi : 0.25s CPU 0.25s WALL ( 75 calls)
s_psi : 0.00s CPU 0.01s WALL ( 75 calls)
g_psi : 0.00s CPU 0.00s WALL ( 53 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 71 calls)
Called by h_psi:
add_vuspsi : 0.03s CPU ( 69 calls, 0.000 s avg)
h_psi:pot : 0.25s CPU 0.25s WALL ( 75 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 75 calls)
vloc_psi : 0.24s CPU 0.24s WALL ( 75 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 75 calls)
General routines
calbec : 0.04s CPU ( 89 calls, 0.000 s avg)
cft3s : 10.72s CPU ( 713 calls, 0.015 s avg)
interpolate : 1.79s CPU ( 40 calls, 0.045 s avg)
davcio : 0.00s CPU ( 62 calls, 0.000 s avg)
calbec : 0.02s CPU 0.01s WALL ( 95 calls)
fft : 1.24s CPU 1.35s WALL ( 307 calls)
ffts : 0.05s CPU 0.05s WALL ( 40 calls)
fftw : 0.23s CPU 0.22s WALL ( 398 calls)
interpolate : 0.26s CPU 0.26s WALL ( 40 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 0.68s CPU 0.76s WALL ( 745 calls)
PWSCF : 4.72s CPU 4.96s WALL
This run was terminated on: 15: 2:34 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

249
PW/examples/example05/reference/al.out
View File

@ -1,35 +1,42 @@
Program PWSCF v.4.1a starts ...
Today is 10Jul2009 at 18:28:26
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 2:22
Parallel version (MPI)
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Number of processors in use: 1
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Current dimensions of program pwscf are:
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Subspace diagonalization in iterative solution of the eigenvalue problem:
Too few procs for parallel algorithm
we need at least 4 procs per pool
a serial algorithm will be used
Planes per process (thick) : nr3 = 50 npp = 50 ncplane = 2500
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 50 1901 62669 50 1901 62669 481 7809
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 474 474 120 15666 15666 1952
Max 476 476 121 15668 15668 1953
Sum 1901 1901 481 62669 62669 7809
bravais-lattice index = 1
lattice parameter (a_0) = 20.0000 a.u.
lattice parameter (alat) = 20.0000 a.u.
unit-cell volume = 8000.0000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
@ -40,23 +47,25 @@
convergence threshold = 1.0E-08
mixing beta = 0.3500
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 20.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF
PseudoPot. # 1 for Al read from file:
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
@ -66,194 +75,170 @@
atomic species valence mass pseudopotential
Al 3.00 26.98154 Al( 1.00)
No symmetry!
No symmetry found
Cartesian axes
site n. atom positions (a_0 units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 1
cart. coord. in units 2pi/a_0
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
G cutoff = 607.9271 ( 62669 G-vectors) FFT grid: ( 50, 50, 50)
Dense grid: 62669 G-vectors FFT dimensions: ( 50, 50, 50)
Occupations read from input
2.0000 0.3333 0.3333 0.3333 0.0000 0.0000
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.71 Mb ( 7809, 6)
NL pseudopotentials 0.48 Mb ( 7809, 4)
Each V/rho on FFT grid 1.91 Mb ( 125000)
Each G-vector array 0.48 Mb ( 62669)
G-vector shells 0.00 Mb ( 508)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.86 Mb ( 7809, 24)
Each subspace H/S matrix 0.01 Mb ( 24, 24)
Each <psi_i|beta_j> matrix 0.00 Mb ( 4, 6)
Arrays for rho mixing 15.26 Mb ( 125000, 8)
Estimated max dynamical RAM per process > 9.54Mb
Estimated total allocated dynamical RAM > 38.17Mb
Initial potential from superposition of free atoms
Check: negative starting charge= -0.005717
starting charge 2.99794, renormalised to 3.00000
negative rho (up, down): 0.572E-02 0.000E+00
Starting wfc are 9 atomic wfcs
negative rho (up, down): 5.721E-03 0.000E+00
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 0.30 secs
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 66.1 Mb
per-process dynamical memory: 9.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 15.00 Ry beta=0.35
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
ethr = 1.00E-02, avg # of iterations = 7.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.88E-07, avg # of iterations = 8.0
ethr = 2.33E-07, avg # of iterations = 11.0
negative rho (up, down): 0.291E-02 0.000E+00
negative rho (up, down): 2.909E-03 0.000E+00
total cpu time spent up to now is 1.26 secs
total cpu time spent up to now is 0.3 secs
total energy = -3.87516231 Ry
Harris-Foulkes estimate = -3.87508901 Ry
estimated scf accuracy < 0.00000733 Ry
total energy = -3.87516236 Ry
Harris-Foulkes estimate = -3.87508899 Ry
estimated scf accuracy < 0.00000728 Ry
iteration # 2 ecut= 15.00 Ry beta=0.35
Davidson diagonalization with overlap
ethr = 2.44E-07, avg # of iterations = 3.0
ethr = 2.43E-07, avg # of iterations = 3.0
negative rho (up, down): 0.360E-04 0.000E+00
negative rho (up, down): 3.284E-05 0.000E+00
total cpu time spent up to now is 1.58 secs
total cpu time spent up to now is 0.4 secs
total energy = -3.87524726 Ry
Harris-Foulkes estimate = -3.87516251 Ry
estimated scf accuracy < 0.00000287 Ry
total energy = -3.87524740 Ry
Harris-Foulkes estimate = -3.87516257 Ry
estimated scf accuracy < 0.00000286 Ry
iteration # 3 ecut= 15.00 Ry beta=0.35
Davidson diagonalization with overlap
ethr = 9.57E-08, avg # of iterations = 4.0
ethr = 9.54E-08, avg # of iterations = 5.0
negative rho (up, down): 0.355E-04 0.000E+00
negative rho (up, down): 9.165E-06 0.000E+00
total cpu time spent up to now is 2.02 secs
total cpu time spent up to now is 0.4 secs
total energy = -3.87524789 Ry
Harris-Foulkes estimate = -3.87524787 Ry
estimated scf accuracy < 0.00000007 Ry
total energy = -3.87524880 Ry
Harris-Foulkes estimate = -3.87524796 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 4 ecut= 15.00 Ry beta=0.35
Davidson diagonalization with overlap
ethr = 2.40E-09, avg # of iterations = 1.0
ethr = 1.74E-09, avg # of iterations = 3.0
negative rho (up, down): 0.315E-04 0.000E+00
negative rho (up, down): 1.331E-08 0.000E+00
total cpu time spent up to now is 2.31 secs
total cpu time spent up to now is 0.5 secs
total energy = -3.87524805 Ry
Harris-Foulkes estimate = -3.87524789 Ry
estimated scf accuracy < 0.00000007 Ry
total energy = -3.87524911 Ry
Harris-Foulkes estimate = -3.87524883 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 5 ecut= 15.00 Ry beta=0.35
Davidson diagonalization with overlap
ethr = 2.40E-09, avg # of iterations = 1.0
ethr = 6.28E-10, avg # of iterations = 2.0
negative rho (up, down): 0.155E-07 0.000E+00
total cpu time spent up to now is 2.60 secs
total energy = -3.87524908 Ry
Harris-Foulkes estimate = -3.87524806 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 6 ecut= 15.00 Ry beta=0.35
Davidson diagonalization with overlap
ethr = 2.40E-09, avg # of iterations = 3.0
total cpu time spent up to now is 2.99 secs
total energy = -3.87524912 Ry
Harris-Foulkes estimate = -3.87524912 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 7 ecut= 15.00 Ry beta=0.35
Davidson diagonalization with overlap
ethr = 1.73E-09, avg # of iterations = 1.0
total cpu time spent up to now is 3.30 secs
total energy = -3.87524911 Ry
Harris-Foulkes estimate = -3.87524912 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 8 ecut= 15.00 Ry beta=0.35
Davidson diagonalization with overlap
ethr = 7.75E-10, avg # of iterations = 2.0
total cpu time spent up to now is 3.58 secs
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 7809 PWs) bands (ev):
-7.5786 -2.5530 -2.5530 -2.5530 -0.4274 0.7015
-7.5788 -2.5531 -2.5531 -2.5531 -0.4278 0.7011
highest occupied, lowest unoccupied level (ev): -2.5530 -0.4274
highest occupied, lowest unoccupied level (ev): -2.5531 -0.4278
! total energy = -3.87524912 Ry
Harris-Foulkes estimate = -3.87524912 Ry
estimated scf accuracy < 1.8E-10 Ry
Harris-Foulkes estimate = -3.87524911 Ry
estimated scf accuracy < 1.2E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -3.07453176 Ry
hartree contribution = 1.65113128 Ry
xc contribution = -1.17506469 Ry
one-electron contribution = -3.07453889 Ry
hartree contribution = 1.65114339 Ry
xc contribution = -1.17506967 Ry
ewald contribution = -1.27678394 Ry
convergence has been achieved in 8 iterations
convergence has been achieved in 5 iterations
Writing output data file pwscf.save
PWSCF : 3.65s CPU time, 3.78s wall time
init_run : 0.27s CPU
electrons : 3.28s CPU
init_run : 0.06s CPU 0.07s WALL ( 1 calls)
electrons : 0.40s CPU 0.47s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.11s CPU
potinit : 0.06s CPU
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.02s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 2.13s CPU ( 9 calls, 0.236 s avg)
sum_band : 0.44s CPU ( 9 calls, 0.049 s avg)
v_of_rho : 0.30s CPU ( 9 calls, 0.034 s avg)
mix_rho : 0.29s CPU ( 9 calls, 0.033 s avg)
c_bands : 0.28s CPU 0.33s WALL ( 6 calls)
sum_band : 0.04s CPU 0.06s WALL ( 6 calls)
v_of_rho : 0.03s CPU 0.04s WALL ( 6 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.05s CPU ( 19 calls, 0.003 s avg)
cegterg : 2.09s CPU ( 9 calls, 0.232 s avg)
init_us_2 : 0.00s CPU 0.01s WALL ( 13 calls)
cegterg : 0.28s CPU 0.33s WALL ( 6 calls)
Called by sum_band:
Called by *egterg:
h_psi : 1.90s CPU ( 37 calls, 0.051 s avg)
g_psi : 0.05s CPU ( 27 calls, 0.002 s avg)
cdiaghg : 0.00s CPU ( 35 calls, 0.000 s avg)
h_psi : 0.22s CPU 0.25s WALL ( 38 calls)
g_psi : 0.00s CPU 0.00s WALL ( 31 calls)
cdiaghg : 0.01s CPU 0.01s WALL ( 36 calls)
Called by h_psi:
add_vuspsi : 0.02s CPU ( 37 calls, 0.001 s avg)
h_psi:pot : 0.22s CPU 0.25s WALL ( 38 calls)
h_psi:calbec : 0.01s CPU 0.00s WALL ( 38 calls)
vloc_psi : 0.21s CPU 0.24s WALL ( 38 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 38 calls)
General routines
calbec : 0.03s CPU ( 37 calls, 0.001 s avg)
cft3s : 2.16s CPU ( 440 calls, 0.005 s avg)
davcio : 0.00s CPU ( 8 calls, 0.000 s avg)
calbec : 0.01s CPU 0.00s WALL ( 38 calls)
fft : 0.03s CPU 0.04s WALL ( 25 calls)
fftw : 0.22s CPU 0.26s WALL ( 322 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 0.04s CPU 0.07s WALL ( 347 calls)
PWSCF : 0.50s CPU 0.59s WALL
This run was terminated on: 15: 2:23 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

488
PW/examples/example05/run_xml_example
View File

@ -1,488 +0,0 @@
#!/bin/sh
# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
EXAMPLE_DIR=`pwd`
# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to calculate the total energy of an isolated"
$ECHO "atom in a supercell with fixed occupations."
$ECHO "Two examples: LDA energy of Al and sigma-GGA energy of O."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x"
PSEUDO_LIST=" Al.pz-vbc.UPF O.pbe-rrkjus.UPF"
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
$ECHO " checking that needed directories and files exist...\c"
# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
if test ! -d $DIR ; then
$ECHO
$ECHO "ERROR: $DIR not existent or not a directory"
$ECHO "Aborting"
exit 1
fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
if test ! -d $DIR ; then
mkdir $DIR
fi
done
cd $EXAMPLE_DIR/results
# check for executables
for FILE in $BIN_LIST ; do
if test ! -x $BIN_DIR/$FILE ; then
$ECHO
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
$ECHO "Aborting"
exit 1
fi
done
# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
if test ! -r $PSEUDO_DIR/$FILE ; then
$ECHO
$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
$WGET $PSEUDO_DIR/$FILE \
http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null
fi
if test $? != 0; then
$ECHO
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
$ECHO "Aborting"
exit 1
fi
done
$ECHO " done"
# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
# self-consistent calculation for isolated Al atom
cat > al.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>
<input calculation="scf">
<cell type="qecell">
<qecell ibrav="1" alat="20.0">
<real rank="1" n1="5">
0.0 0.0 0.0 0.0 0.0
</real>
</qecell>
</cell>
<atomic_species ntyp="1">
<specie name="Al">
<property name="mass">
<real>26.98154</real>
</property>
<property name="pseudofile">
<string>Al.pz-vbc.UPF</string>
</property>
</specie>
</atomic_species>
<atomic_list units="alat" nat="1" >
<atom name="Al">
<position>
<real rank="1" n1="3">
0.0000000000 0.0000000000 0.000
</real>
</position>
</atom>
</atomic_list>
<field name="InputOutput">
<parameter name="restart_mode">
<string>
from_scratch
</string>
</parameter>
<parameter name="pseudo_dir">
<string>
$PSEUDO_DIR/
</string>
</parameter>
<parameter name="outdir">
<string>
$TMP_DIR/
</string>
</parameter>
</field>
<field name="Numerics">
<parameter name="ecutwfc">
<real>
15.0
</real>
</parameter>
<parameter name="mixing_beta">
<real>
0.35
</real>
</parameter>
<parameter name="conv_thr">
<real>
1.0E-8
</real>
</parameter>
<parameter name="nosym">
<logical>
true
</logical>
</parameter>
</field>
<field name="Options">
<parameter name="occupations">
<string>
from_input
</string>
</parameter>
<parameter name="nbnd">
<integer>
6
</integer>
</parameter>
</field>
<k_points type="automatic">
<mesh>
<integer rank="1" n1="6">
1 1 1 0 0 0
</integer>
</mesh>
</k_points>
<occupations>
<real rank="1" n1="6">
2.0 0.3333333333333 0.333333333333 0.3333333333333 0.0 0.0
</real>
</occupations>
</input>
EOF
$ECHO " running self-consistent calculation for Al atom...\c"
$PW_COMMAND < al.xml > al.out
check_failure $?
$ECHO " done"
# self consistent calculation for the spin polarized O atom
cat > O.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>
<input calculation="scf">
<cell type="qecell">
<qecell ibrav="1" alat="14.0">
<real rank="1" n1="5">
0.0 0.0 0.0 0.0 0.0
</real>
</qecell>
</cell>
<atomic_species ntyp="1">
<specie name="O">
<property name="mass">
<real>15.99994</real>
</property>
<property name="pseudofile">
<string>O.pbe-rrkjus.UPF</string>
</property>
<property name="starting_magnetization">
<real>0.5d0</real>
</property>
</specie>
</atomic_species>
<atomic_list units="alat" nat="1" >
<atom name="O">
<position>
<real rank="1" n1="3">
0.000000000 0.000000000 0.000000000
</real>
</position>
</atom>
</atomic_list>
<field name="InputOutput">
<parameter name="restart_mode">
<string>
from_scratch
</string>
</parameter>
<parameter name="pseudo_dir">
<string>
$PSEUDO_DIR/
</string>
</parameter>
<parameter name="outdir">
<string>
$TMP_DIR/
</string>
</parameter>
</field>
<field name="Numerics">
<parameter name="ecutwfc">
<real>
27.0
</real>
</parameter>
<parameter name="ecutrho">
<real>
216.0
</real>
</parameter>
<parameter name="mixing_beta">
<real>
0.25
</real>
</parameter>
<parameter name="conv_thr">
<real>
1.0E-8
</real>
</parameter>
<parameter name="nosym">
<logical>
true
</logical>
</parameter>
</field>
<field name="Options">
<parameter name="occupations">
<string>
from_input
</string>
</parameter>
<parameter name="nbnd">
<integer>
6
</integer>
</parameter>
</field>
<field name="Fields">
<parameter name="nspin">
<integer>
2
</integer>
</parameter>
</field>
<k_points type="automatic">
<mesh>
<integer rank="1" n1="6">
1 1 1 0 0 0
</integer>
</mesh>
</k_points>
<occupations>
<real rank="2" n1="6" n2="2">
1.0 1.0 1.0 1.0 0.0 0.0
1.0 0.33333333333 0.33333333333 0.33333333333 0.0 0.0
</real>
</occupations>
</input>
EOF
$ECHO " running calculation for O atom...\c"
$PW_COMMAND < O.xml > O.out
check_failure $?
$ECHO " done"
#
cat > O_gamma.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>
<input calculation="scf">
<cell type="qecell">
<qecell ibrav="1" alat="14.0">
<real rank="1" n1="5">
0.0 0.0 0.0 0.0 0.0
</real>
</qecell>
</cell>
<atomic_species ntyp="1">
<specie name="O">
<property name="mass">
<real>15.99994</real>
</property>
<property name="pseudofile">
<string>O.pbe-rrkjus.UPF</string>
</property>
<property name="starting_magnetization">
<real>0.5d0</real>
</property>
</specie>
</atomic_species>
<atomic_list units="alat" nat="1" >
<atom name="O">
<position>
<real rank="1" n1="3">
0.000000000 0.000000000 0.000000000
</real>
</position>
</atom>
</atomic_list>
<field name="InputOutput">
<parameter name="restart_mode">
<string>
from_scratch
</string>
</parameter>
<parameter name="pseudo_dir">
<string>
$PSEUDO_DIR/
</string>
</parameter>
<parameter name="outdir">
<string>
$TMP_DIR/
</string>
</parameter>
</field>
<field name="Numerics">
<parameter name="ecutwfc">
<real>
27.0
</real>
</parameter>
<parameter name="ecutrho">
<real>
216.0
</real>
</parameter>
<parameter name="mixing_beta">
<real>
0.25
</real>
</parameter>
<parameter name="conv_thr">
<real>
1.0E-8
</real>
</parameter>
<parameter name="nosym">
<logical>
true
</logical>
</parameter>
</field>
<field name="Options">
<parameter name="occupations">
<string>
from_input
</string>
</parameter>
<parameter name="nbnd">
<integer>
6
</integer>
</parameter>
</field>
<field name="Fields">
<parameter name="nspin">
<integer>
2
</integer>
</parameter>
</field>
<k_points type="gamma">
</k_points>
<occupations>
<real rank="2" n1="6" n2="2">
1.0 1.0 1.0 1.0 0.0 0.0
1.0 0.33333333333 0.33333333333 0.33333333333 0.0 0.0
</real>
</occupations>
</input>
EOF
$ECHO " running calculation for O atom, Gamma-only...\c"
$PW_COMMAND < O_gamma.xml > O_gamma.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR: done"

105
PW/examples/example06/reference/cu.band.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 13: 8:29
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 9:14
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -34,7 +23,7 @@
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
/home/pietro/trunk/espresso/tempdir/cu.save/
/home/pietro/espresso-svn/tempdir/cu.save/
file Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized
@ -42,9 +31,11 @@
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 37 15 1683 309 82
Max 119 38 16 1684 312 83
Sum 475 151 61 6735 1243 331
@ -77,7 +68,7 @@
PseudoPot. # 1 for Cu read from file:
/home/pietro/trunk/espresso/pseudo//Cu.pz-d-rrkjus.UPF
/home/pietro/espresso-svn/pseudo/Cu.pz-d-rrkjus.UPF
MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7
Pseudo is Ultrasoft, Zval = 11.0
Generated by new atomic code, or converted to UPF format
@ -135,27 +126,29 @@
Smooth grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 5.26Mb
Estimated max dynamical RAM per process > 1.37Mb
Estimated total allocated dynamical RAM > 5.47Mb
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.9630 (a.u.) for type 1
The potential is recalculated from file :
/home/pietro/trunk/espresso/tempdir/cu.save/charge-density.dat
/home/pietro/espresso-svn/tempdir/cu.save/charge-density.dat
Starting wfc are 12 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 9.09E-09, avg # of iterations = 10.9
ethr = 9.09E-09, avg # of iterations = 10.6
total cpu time spent up to now is 1.3 secs
total cpu time spent up to now is 1.0 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9902 4.9904 11.2074 11.2074 11.2074 11.2075 11.2075 11.2075
4.9902 4.9904 11.2074 11.2074 11.2074 11.2074 11.2074 11.2074
k = 0.0000 0.0000 0.1000 ( 169 PWs) bands (ev):
@ -171,7 +164,7 @@
k = 0.0000 0.0000 0.4000 ( 161 PWs) bands (ev):
6.8874 6.8876 10.6733 10.6733 11.6823 11.6824 11.6851 11.6852
6.8874 6.8876 10.6733 10.6733 11.6823 11.6824 11.6851 11.6851
k = 0.0000 0.0000 0.5000 ( 165 PWs) bands (ev):
@ -179,7 +172,7 @@
k = 0.0000 0.0000 0.6000 ( 161 PWs) bands (ev):
8.6211 8.6212 10.2116 10.2117 11.8884 11.8885 12.1872 12.1872
8.6211 8.6212 10.2116 10.2116 11.8884 11.8885 12.1871 12.1872
k = 0.0000 0.0000 0.7000 ( 162 PWs) bands (ev):
@ -187,19 +180,19 @@
k = 0.0000 0.0000 0.8000 ( 162 PWs) bands (ev):
9.2551 9.2552 9.8489 9.8490 12.6347 12.6347 12.6634 12.6634
9.2551 9.2552 9.8489 9.8490 12.6346 12.6347 12.6634 12.6634
k = 0.0000 0.0000 0.9000 ( 162 PWs) bands (ev):
9.2685 9.2686 9.7476 9.7477 12.6776 12.6777 12.8133 12.8134
9.2685 9.2686 9.7476 9.7477 12.6776 12.6777 12.8134 12.8134
k = 0.0000 0.0000 1.0000 ( 150 PWs) bands (ev):
9.2629 9.2630 9.7132 9.7133 12.6925 12.6926 12.8670 12.8670
9.2628 9.2630 9.7132 9.7133 12.6925 12.6926 12.8670 12.8670
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9902 4.9904 11.2074 11.2074 11.2074 11.2075 11.2075 11.2075
4.9902 4.9904 11.2074 11.2074 11.2074 11.2074 11.2074 11.2074
k = 0.0000 0.1000 0.1000 ( 169 PWs) bands (ev):
@ -207,7 +200,7 @@
k = 0.0000 0.2000 0.2000 ( 163 PWs) bands (ev):
5.9706 5.9708 10.9962 10.9962 11.3765 11.3766 11.3860 11.3861
5.9706 5.9708 10.9962 10.9962 11.3765 11.3766 11.3860 11.3860
k = 0.0000 0.3000 0.3000 ( 160 PWs) bands (ev):
@ -215,7 +208,7 @@
k = 0.0000 0.4000 0.4000 ( 154 PWs) bands (ev):
8.4626 8.4628 10.6861 10.6862 11.1956 11.1957 11.7342 11.7343
8.4626 8.4628 10.6861 10.6862 11.1956 11.1957 11.7342 11.7342
k = 0.0000 0.5000 0.5000 ( 164 PWs) bands (ev):
@ -235,15 +228,15 @@
k = 0.0000 0.9000 0.9000 ( 162 PWs) bands (ev):
9.3784 9.3786 9.7866 9.7867 12.4938 12.4938 12.6046 12.6046
9.3784 9.3785 9.7866 9.7867 12.4938 12.4938 12.6046 12.6046
k = 0.0000 1.0000 1.0000 ( 150 PWs) bands (ev):
9.2629 9.2630 9.7132 9.7133 12.6925 12.6926 12.8670 12.8670
9.2628 9.2630 9.7132 9.7133 12.6925 12.6926 12.8670 12.8670
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9902 4.9904 11.2074 11.2074 11.2074 11.2075 11.2075 11.2075
4.9902 4.9904 11.2074 11.2074 11.2074 11.2074 11.2074 11.2074
k = 0.1000 0.1000 0.1000 ( 168 PWs) bands (ev):
@ -259,59 +252,59 @@
k = 0.4000 0.4000 0.4000 ( 162 PWs) bands (ev):
8.9152 8.9153 11.2224 11.2224 11.2224 11.2224 12.1730 12.1732
8.9152 8.9153 11.2223 11.2223 11.2224 11.2224 12.1730 12.1732
k = 0.5000 0.5000 0.5000 ( 156 PWs) bands (ev):
9.1166 9.1167 11.1729 11.1729 11.1729 11.1729 12.7122 12.7122
9.1166 9.1167 11.1728 11.1728 11.1729 11.1729 12.7122 12.7122
Writing output data file cu.save
init_run : 0.39s CPU 0.40s WALL ( 1 calls)
electrons : 0.61s CPU 0.63s WALL ( 1 calls)
init_run : 0.16s CPU 0.19s WALL ( 1 calls)
electrons : 0.35s CPU 0.46s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.61s CPU 0.62s WALL ( 1 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
newd : 0.02s CPU 0.03s WALL ( 1 calls)
c_bands : 0.35s CPU 0.46s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
newd : 0.01s CPU 0.01s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
cegterg : 0.52s CPU 0.54s WALL ( 31 calls)
cegterg : 0.31s CPU 0.41s WALL ( 30 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.39s CPU 0.41s WALL ( 365 calls)
s_psi : 0.00s CPU 0.02s WALL ( 365 calls)
g_psi : 0.00s CPU 0.00s WALL ( 306 calls)
cdiaghg : 0.07s CPU 0.05s WALL ( 334 calls)
h_psi : 0.20s CPU 0.24s WALL ( 355 calls)
s_psi : 0.00s CPU 0.01s WALL ( 355 calls)
g_psi : 0.00s CPU 0.00s WALL ( 297 calls)
cdiaghg : 0.06s CPU 0.08s WALL ( 325 calls)
Called by h_psi:
h_psi:pot : 0.39s CPU 0.41s WALL ( 365 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 365 calls)
vloc_psi : 0.36s CPU 0.37s WALL ( 365 calls)
add_vuspsi : 0.01s CPU 0.02s WALL ( 365 calls)
h_psi:pot : 0.20s CPU 0.24s WALL ( 355 calls)
h_psi:calbec : 0.03s CPU 0.04s WALL ( 355 calls)
vloc_psi : 0.16s CPU 0.19s WALL ( 355 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 355 calls)
General routines
calbec : 0.01s CPU 0.02s WALL ( 365 calls)
fft : 0.00s CPU 0.01s WALL ( 14 calls)
calbec : 0.03s CPU 0.04s WALL ( 355 calls)
fft : 0.01s CPU 0.01s WALL ( 14 calls)
ffts : 0.00s CPU 0.00s WALL ( 4 calls)
fftw : 0.25s CPU 0.28s WALL ( 9504 calls)
fftw : 0.12s CPU 0.13s WALL ( 9408 calls)
interpolate : 0.00s CPU 0.00s WALL ( 4 calls)
davcio : 0.00s CPU 0.00s WALL ( 28 calls)
Parallel routines
fft_scatter : 0.02s CPU 0.02s WALL ( 9522 calls)
fft_scatter : 0.07s CPU 0.07s WALL ( 9426 calls)
PWSCF : 1.31s CPU 1.36s WALL
PWSCF : 0.97s CPU 1.15s WALL
This run was terminated on: 13: 8:30 21Sep2016
This run was terminated on: 15: 9:15 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

459
PW/examples/example06/reference/cu.cg.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 13: 8:30
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 9:15
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -38,9 +27,11 @@
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 37 15 1683 309 76
Max 119 38 16 1684 312 77
Sum 475 151 61 6735 1243 307
@ -76,7 +67,7 @@
PseudoPot. # 1 for Cu read from file:
/home/pietro/trunk/espresso/pseudo/Cu.pz-d-rrkjus.UPF
/home/pietro/espresso-svn/pseudo/Cu.pz-d-rrkjus.UPF
MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7
Pseudo is Ultrasoft, Zval = 11.0
Generated by new atomic code, or converted to UPF format
@ -165,7 +156,9 @@
Smooth grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 18.37Mb
Estimated max dynamical RAM per process > 4.63Mb
Estimated total allocated dynamical RAM > 18.53Mb
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.9630 (a.u.) for type 1
@ -183,9 +176,9 @@
==============================================================================
Starting wfc are 12 randomized atomic wfcs + 8 random wfc
total cpu time spent up to now is 0.7 secs
total cpu time spent up to now is 0.4 secs
per-process dynamical memory: 17.1 Mb
per-process dynamical memory: 8.8 Mb
Self-consistent Calculation
@ -193,127 +186,127 @@
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 5.5
total cpu time spent up to now is 2.7 secs
total cpu time spent up to now is 1.6 secs
total energy = -87.34223225 Ry
Harris-Foulkes estimate = -87.47054982 Ry
estimated scf accuracy < 0.85916948 Ry
total energy = -87.34010943 Ry
Harris-Foulkes estimate = -87.47065162 Ry
estimated scf accuracy < 0.85988104 Ry
total magnetization = 1.19 0.00 -0.00 Bohr mag/cell
absolute magnetization = 1.34 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 7.81E-03, avg # of iterations = 3.3
ethr = 7.82E-03, avg # of iterations = 3.3
negative rho (up, down): 0.000E+00 5.081E-05
total cpu time spent up to now is 3.7 secs
total cpu time spent up to now is 2.4 secs
total energy = -87.71829954 Ry
Harris-Foulkes estimate = -87.93419231 Ry
estimated scf accuracy < 0.75139202 Ry
total energy = -87.71798867 Ry
Harris-Foulkes estimate = -87.93473581 Ry
estimated scf accuracy < 0.75508287 Ry
total magnetization = 0.16 -0.00 0.00 Bohr mag/cell
total magnetization = 0.16 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.21 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 6.83E-03, avg # of iterations = 3.0
ethr = 6.86E-03, avg # of iterations = 3.0
negative rho (up, down): 0.000E+00 5.081E-05
total cpu time spent up to now is 4.7 secs
total cpu time spent up to now is 3.1 secs
total energy = -87.82059293 Ry
Harris-Foulkes estimate = -87.79455573 Ry
estimated scf accuracy < 0.06640364 Ry
total energy = -87.82046569 Ry
Harris-Foulkes estimate = -87.79441467 Ry
estimated scf accuracy < 0.06687640 Ry
total magnetization = 0.23 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.31 Bohr mag/cell
total magnetization = 0.23 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.32 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 6.04E-04, avg # of iterations = 3.4
ethr = 6.08E-04, avg # of iterations = 3.4
negative rho (up, down): 2.058E-06 5.081E-05
negative rho (up, down): 2.147E-06 5.081E-05
total cpu time spent up to now is 5.8 secs
total cpu time spent up to now is 4.1 secs
total energy = -87.83390116 Ry
Harris-Foulkes estimate = -87.84620971 Ry
estimated scf accuracy < 0.02205301 Ry
total energy = -87.83391229 Ry
Harris-Foulkes estimate = -87.84623435 Ry
estimated scf accuracy < 0.02216668 Ry
total magnetization = -0.01 0.00 0.00 Bohr mag/cell
total magnetization = -0.02 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 2.00E-04, avg # of iterations = 3.0
ethr = 2.02E-04, avg # of iterations = 3.1
total cpu time spent up to now is 6.9 secs
total cpu time spent up to now is 4.9 secs
total energy = -87.84009435 Ry
Harris-Foulkes estimate = -87.84037353 Ry
estimated scf accuracy < 0.00113413 Ry
total energy = -87.84009796 Ry
Harris-Foulkes estimate = -87.84035509 Ry
estimated scf accuracy < 0.00109084 Ry
total magnetization = -0.04 -0.00 -0.00 Bohr mag/cell
total magnetization = -0.04 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.04 Bohr mag/cell
iteration # 6 ecut= 25.00 Ry beta=0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 1.03E-05, avg # of iterations = 3.5
ethr = 9.92E-06, avg # of iterations = 3.5
total cpu time spent up to now is 8.0 secs
total cpu time spent up to now is 5.9 secs
total energy = -87.84034985 Ry
Harris-Foulkes estimate = -87.84037048 Ry
estimated scf accuracy < 0.00004971 Ry
total energy = -87.84035057 Ry
Harris-Foulkes estimate = -87.84037032 Ry
estimated scf accuracy < 0.00004869 Ry
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 7 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 4.52E-07, avg # of iterations = 3.4
ethr = 4.43E-07, avg # of iterations = 3.4
total cpu time spent up to now is 9.1 secs
total cpu time spent up to now is 6.6 secs
total energy = -87.84036757 Ry
Harris-Foulkes estimate = -87.84036924 Ry
estimated scf accuracy < 0.00000614 Ry
total energy = -87.84036763 Ry
Harris-Foulkes estimate = -87.84036907 Ry
estimated scf accuracy < 0.00000585 Ry
total magnetization = 0.00 -0.00 0.00 Bohr mag/cell
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 8 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 5.58E-08, avg # of iterations = 3.2
ethr = 5.32E-08, avg # of iterations = 3.2
total cpu time spent up to now is 10.1 secs
total cpu time spent up to now is 7.7 secs
total energy = -87.84037022 Ry
Harris-Foulkes estimate = -87.84037055 Ry
estimated scf accuracy < 0.00000070 Ry
total energy = -87.84037023 Ry
Harris-Foulkes estimate = -87.84037053 Ry
estimated scf accuracy < 0.00000063 Ry
total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 9 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 6.35E-09, avg # of iterations = 3.0
ethr = 5.77E-09, avg # of iterations = 3.1
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.813469
magnetization : 0.000010 -0.000000 0.000000
magnetization/charge: 0.000001 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000010 90.000000 -0.000000
charge : 9.813466
magnetization : 0.000012 0.000000 -0.000000
magnetization/charge: 0.000001 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 0.000012 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 11.1 secs
total cpu time spent up to now is 8.6 secs
End of self-consistent calculation
@ -321,427 +314,427 @@
4.9902 4.9905 11.2080 11.2080 11.2080 11.2081 11.2081 11.2081
12.0974 12.0974 12.0975 12.0975 38.8595 38.8600 41.0134 41.0135
41.0136 41.0137 41.0137 41.0139
41.0136 41.0137 41.0137 41.0138
k =-0.1250 0.1250-0.1250 ( 165 PWs) bands (ev):
5.5709 5.5712 11.0932 11.0933 11.3098 11.3098 11.3099 11.3099
5.5709 5.5713 11.0933 11.0934 11.3098 11.3098 11.3099 11.3099
12.0670 12.0670 12.0671 12.0671 34.2719 34.2722 39.2717 39.2721
39.7090 39.7090 39.7093 39.7093
39.7090 39.7090 39.7093 39.7094
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
7.1556 7.1559 10.9587 10.9588 11.3781 11.3781 11.3782 11.3782
7.1556 7.1559 10.9588 10.9588 11.3781 11.3781 11.3782 11.3782
12.1896 12.1896 12.1897 12.1897 27.5290 27.5293 38.3742 38.3742
38.3745 38.3745 38.4655 38.4659
k =-0.3750 0.3750-0.3750 ( 159 PWs) bands (ev):
8.7609 8.7610 11.2483 11.2483 11.2484 11.2484 11.7747 11.7749
12.5381 12.5381 12.5382 12.5382 21.8063 21.8065 37.4531 37.4534
8.7609 8.7611 11.2483 11.2483 11.2484 11.2484 11.7747 11.7749
12.5381 12.5381 12.5383 12.5383 21.8063 21.8065 37.4530 37.4534
37.7376 37.7377 37.7379 37.7379
k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
9.1170 9.1171 11.1735 11.1735 11.1736 11.1736 12.7129 12.7129
12.7130 12.7130 13.4640 13.4643 18.6450 18.6451 37.0204 37.0208
37.6117 37.6118 37.6119 37.6119
9.1171 9.1171 11.1735 11.1735 11.1736 11.1736 12.7129 12.7129
12.7131 12.7131 13.4640 13.4643 18.6450 18.6451 37.0205 37.0208
37.6117 37.6117 37.6119 37.6119
k = 0.0000 0.2500 0.0000 ( 165 PWs) bands (ev):
5.7619 5.7623 10.9792 10.9793 11.4012 11.4012 11.4013 11.4013
5.7619 5.7623 10.9792 10.9793 11.4012 11.4012 11.4014 11.4014
11.8966 11.8967 12.1833 12.1834 36.7463 36.7463 36.7466 36.7466
36.7674 36.7678 38.6740 38.6743
k =-0.1250 0.3750-0.1250 ( 160 PWs) bands (ev):
7.0144 7.0148 10.7556 10.7557 11.4384 11.4385 11.5594 11.5595
7.0144 7.0148 10.7556 10.7557 11.4385 11.4386 11.5594 11.5595
11.9801 11.9802 12.3154 12.3155 30.0791 30.0794 34.8364 34.8367
36.4460 36.4464 38.9420 38.9423
36.4460 36.4464 38.9422 38.9423
k =-0.2500 0.5000-0.2500 ( 158 PWs) bands (ev):
8.7305 8.7307 10.8329 10.8329 11.1874 11.1875 11.4958 11.4959
12.6007 12.6008 12.8121 12.8121 23.9443 23.9446 34.0867 34.0870
8.7305 8.7307 10.8329 10.8329 11.1875 11.1876 11.4958 11.4959
12.6007 12.6009 12.8121 12.8121 23.9443 23.9446 34.0868 34.0871
34.9383 34.9386 36.6377 36.6380
k = 0.6250-0.3750 0.6250 ( 163 PWs) bands (ev):
9.3878 9.3879 10.9697 10.9698 11.3767 11.3768 11.6254 11.6254
12.7249 12.7251 14.6420 14.6421 19.3239 19.3240 32.8143 32.8146
9.3878 9.3879 10.9698 10.9698 11.3767 11.3768 11.6254 11.6254
12.7250 12.7251 14.6420 14.6421 19.3239 19.3241 32.8143 32.8146
34.6297 34.6300 36.4063 36.4066
k = 0.5000-0.2500 0.5000 ( 161 PWs) bands (ev):
9.3158 9.3159 11.0432 11.0432 11.3759 11.3760 11.4872 11.4873
9.3158 9.3159 11.0432 11.0433 11.3759 11.3760 11.4872 11.4873
12.4917 12.4919 14.0581 14.0581 20.5857 20.5859 31.5896 31.5899
36.5324 36.5326 37.3112 37.3115
k = 0.3750-0.1250 0.3750 ( 159 PWs) bands (ev):
8.2143 8.2146 10.8132 10.8132 11.2624 11.2625 11.5140 11.5141
12.0384 12.0385 12.8290 12.8292 25.8878 25.8880 31.4957 31.4960
39.3195 39.3199 39.7095 39.7098
8.2143 8.2146 10.8132 10.8132 11.2624 11.2625 11.5140 11.5142
12.0384 12.0386 12.8291 12.8292 25.8878 25.8881 31.4957 31.4960
39.3196 39.3199 39.7094 39.7098
k = 0.2500 0.0000 0.2500 ( 160 PWs) bands (ev):
6.4955 6.4958 10.9049 10.9049 11.3984 11.3985 11.4804 11.4805
11.8765 11.8766 12.2858 12.2859 32.0422 32.0425 32.7830 32.7833
41.5265 41.5268 42.4817 42.4822
6.4955 6.4958 10.9049 10.9050 11.3984 11.3985 11.4805 11.4806
11.8765 11.8767 12.2858 12.2860 32.0421 32.0425 32.7830 32.7833
41.5265 41.5268 42.4820 42.4824
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
7.7947 7.7951 10.4411 10.4412 11.6388 11.6389 11.9264 11.9264
11.9265 11.9265 12.3924 12.3925 32.3401 32.3401 32.3404 32.3404
11.9265 11.9265 12.3924 12.3926 32.3401 32.3401 32.3404 32.3404
33.7605 33.7608 34.5455 34.5457
k =-0.1250 0.6250-0.1250 ( 162 PWs) bands (ev):
9.0248 9.0250 10.2404 10.2404 11.4562 11.4562 12.0263 12.0264
9.0248 9.0250 10.2404 10.2405 11.4562 11.4563 12.0263 12.0265
12.6292 12.6294 12.9911 12.9911 26.9792 26.9794 30.3543 30.3546
31.0988 31.0991 35.0377 35.0380
k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
9.7716 9.7716 10.3343 10.3343 11.2705 11.2705 11.9015 11.9016
12.7566 12.7568 15.5328 15.5329 21.6020 21.6022 27.6758 27.6760
9.7716 9.7716 10.3343 10.3343 11.2705 11.2706 11.9015 11.9017
12.7567 12.7568 15.5328 15.5329 21.6020 21.6022 27.6758 27.6760
31.3022 31.3026 35.1336 35.1339
k = 0.6250-0.1250 0.6250 ( 162 PWs) bands (ev):
10.0234 10.0235 10.5318 10.5318 11.0743 11.0743 11.7968 11.7969
12.5138 12.5139 16.7766 16.7768 20.0946 20.0948 26.0431 26.0433
10.0235 10.0235 10.5318 10.5318 11.0743 11.0743 11.7968 11.7969
12.5138 12.5140 16.7767 16.7768 20.0946 20.0948 26.0431 26.0433
32.9719 32.9722 35.8424 35.8427
k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
9.6291 9.6293 10.6834 10.6835 10.9007 10.9008 11.7497 11.7498
9.6291 9.6293 10.6835 10.6835 10.9007 10.9008 11.7497 11.7498
12.0993 12.0994 14.2093 14.2093 24.5978 24.5980 26.0260 26.0262
35.8995 35.8998 37.3881 37.3884
35.8995 35.8998 37.3880 37.3884
k = 0.0000 0.7500 0.0000 ( 162 PWs) bands (ev):
9.2096 9.2097 9.9227 9.9227 12.5608 12.5608 12.5609 12.5609
12.6046 12.6047 13.2887 13.2889 26.4717 26.4719 29.3001 29.3001
29.3004 29.3005 33.3083 33.3086
12.6046 12.6047 13.2887 13.2889 26.4717 26.4720 29.3001 29.3001
29.3004 29.3005 33.3083 33.3087
k = 0.8750-0.1250 0.8750 ( 164 PWs) bands (ev):
9.4548 9.4549 9.8772 9.8773 12.2084 12.2085 12.4770 12.4772
12.8019 12.8020 15.9145 15.9148 23.7234 23.7236 25.2528 25.2531
9.4549 9.4549 9.8773 9.8773 12.2084 12.2085 12.4771 12.4772
12.8019 12.8021 15.9145 15.9148 23.7234 23.7236 25.2528 25.2531
29.0133 29.0137 34.1895 34.1897
k = 0.7500 0.0000 0.7500 ( 168 PWs) bands (ev):
9.8661 9.8661 10.1146 10.1146 11.5137 11.5138 12.2448 12.2449
12.6564 12.6565 19.0072 19.0075 20.5158 20.5161 22.9146 22.9148
9.8661 9.8661 10.1146 10.1146 11.5137 11.5138 12.2448 12.2450
12.6564 12.6566 19.0072 19.0075 20.5158 20.5161 22.9146 22.9149
30.3248 30.3251 34.7838 34.7841
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
9.2633 9.2634 9.7137 9.7138 12.6932 12.6933 12.8676 12.8677
12.8678 12.8678 16.0644 16.0648 22.1106 22.1107 28.1799 28.1799
28.1802 28.1803 32.9239 32.9241
9.2634 9.2634 9.7138 9.7138 12.6932 12.6934 12.8677 12.8677
12.8679 12.8679 16.0644 16.0648 22.1106 22.1108 28.1799 28.1799
28.1802 28.1803 32.9239 32.9246
k =-0.2500 0.5000 0.0000 ( 156 PWs) bands (ev):
8.3846 8.3849 10.5309 10.5309 11.2088 11.2089 11.9355 11.9357
8.3846 8.3849 10.5309 10.5310 11.2088 11.2089 11.9356 11.9357
11.9885 11.9886 12.8669 12.8670 28.3795 28.3798 29.1681 29.1684
34.7032 34.7035 39.7257 39.7261
34.7032 34.7035 39.7251 39.7255
k = 0.6250-0.3750 0.8750 ( 161 PWs) bands (ev):
9.6556 9.6557 10.6106 10.6106 10.9315 10.9315 11.8060 11.8061
12.4660 12.4662 14.3828 14.3828 22.9167 22.9169 28.5922 28.5925
31.6513 31.6516 39.6662 39.6664
9.6556 9.6557 10.6106 10.6106 10.9315 10.9316 11.8060 11.8061
12.4660 12.4662 14.3828 14.3829 22.9167 22.9169 28.5922 28.5925
31.6513 31.6516 39.6661 39.6665
k = 0.5000-0.2500 0.7500 ( 164 PWs) bands (ev):
9.8948 9.8948 10.5935 10.5935 11.1653 11.1653 11.6938 11.6939
9.8948 9.8948 10.5935 10.5935 11.1653 11.1653 11.6939 11.6940
12.6542 12.6543 16.6922 16.6924 19.1441 19.1443 29.3154 29.3157
29.7918 29.7921 39.3673 39.3676
29.7918 29.7921 39.3671 39.3676
k = 0.7500-0.2500 1.0000 ( 166 PWs) bands (ev):
9.6182 9.6183 10.1207 10.1207 11.4222 11.4223 12.3991 12.3992
9.6183 9.6183 10.1207 10.1207 11.4223 11.4223 12.3991 12.3992
12.5569 12.5571 14.7922 14.7923 25.8714 25.8717 26.6514 26.6517
27.2671 27.2674 37.8998 37.8999
27.2671 27.2674 37.8996 37.9000
k = 0.6250-0.1250 0.8750 ( 161 PWs) bands (ev):
9.9981 9.9981 10.2707 10.2707 11.1300 11.1301 12.1309 12.1310
12.7401 12.7402 18.0189 18.0191 21.2267 21.2269 24.7951 24.7954
9.9981 9.9981 10.2707 10.2708 11.1300 11.1301 12.1309 12.1310
12.7401 12.7403 18.0189 18.0191 21.2267 21.2269 24.7951 24.7954
27.1027 27.1030 39.0191 39.0194
k = 0.5000 0.0000 0.7500 ( 158 PWs) bands (ev):
10.2772 10.2773 10.4615 10.4616 10.7071 10.7072 12.0097 12.0098
12.5610 12.5612 17.1279 17.1280 21.9662 21.9665 24.2080 24.2082
28.8752 28.8755 40.2133 40.2137
10.2772 10.2773 10.4616 10.4616 10.7071 10.7072 12.0097 12.0098
12.5610 12.5612 17.1279 17.1281 21.9662 21.9665 24.2080 24.2082
28.8752 28.8755 40.2133 40.2138
k =-0.2500-1.0000 0.0000 ( 164 PWs) bands (ev):
9.5982 9.5982 9.9509 9.9509 11.8902 11.8903 12.4295 12.4296
12.8679 12.8680 17.7242 17.7245 22.3926 22.3928 24.9302 24.9305
26.0247 26.0250 37.2959 37.2961
9.5982 9.5982 9.9509 9.9509 11.8903 11.8903 12.4295 12.4297
12.8679 12.8681 17.7242 17.7245 22.3926 22.3928 24.9302 24.9305
26.0247 26.0250 37.2958 37.2961
k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
10.0339 10.0339 10.6837 10.6837 10.6838 10.6838 12.0641 12.0642
10.0339 10.0339 10.6838 10.6838 10.6838 10.6838 12.0642 12.0643
12.8683 12.8685 20.9525 20.9525 20.9528 20.9528 23.1344 23.1346
24.0553 24.0556 44.6542 44.6564
24.0553 24.0556 44.6542 44.6546
k = 0.2500 0.0000 0.0000 ( 165 PWs) bands (ev):
5.7619 5.7623 10.9792 10.9793 11.4012 11.4012 11.4013 11.4013
5.7619 5.7623 10.9792 10.9793 11.4012 11.4012 11.4014 11.4014
11.8966 11.8967 12.1833 12.1834 36.7463 36.7463 36.7466 36.7466
36.7674 36.7678 38.6741 38.6743
36.7674 36.7678 38.6741 38.6744
k = 0.3750-0.1250-0.1250 ( 160 PWs) bands (ev):
7.0144 7.0148 10.7556 10.7557 11.4384 11.4385 11.5594 11.5595
7.0144 7.0148 10.7556 10.7557 11.4385 11.4386 11.5594 11.5595
11.9801 11.9802 12.3154 12.3155 30.0791 30.0794 34.8364 34.8367
36.4460 36.4464 38.9422 38.9422
36.4460 36.4464 38.9421 38.9423
k = 0.5000-0.2500-0.2500 ( 158 PWs) bands (ev):
8.7305 8.7307 10.8329 10.8329 11.1874 11.1875 11.4958 11.4959
12.6007 12.6008 12.8121 12.8121 23.9443 23.9446 34.0867 34.0871
8.7305 8.7307 10.8329 10.8329 11.1875 11.1876 11.4958 11.4959
12.6007 12.6009 12.8121 12.8121 23.9443 23.9446 34.0867 34.0870
34.9383 34.9386 36.6377 36.6380
k =-0.3750 0.6250 0.6250 ( 163 PWs) bands (ev):
9.3878 9.3879 10.9697 10.9698 11.3767 11.3768 11.6254 11.6254
12.7249 12.7251 14.6420 14.6421 19.3239 19.3240 32.8143 32.8146
12.7250 12.7251 14.6420 14.6421 19.3239 19.3241 32.8143 32.8146
34.6297 34.6300 36.4063 36.4066
k =-0.2500 0.5000 0.5000 ( 161 PWs) bands (ev):
9.3158 9.3159 11.0432 11.0432 11.3759 11.3760 11.4872 11.4873
9.3158 9.3159 11.0432 11.0433 11.3759 11.3760 11.4872 11.4873
12.4917 12.4919 14.0581 14.0581 20.5857 20.5859 31.5896 31.5899
36.5324 36.5326 37.3112 37.3115
36.5324 36.5327 37.3112 37.3115
k =-0.1250 0.3750 0.3750 ( 159 PWs) bands (ev):
8.2143 8.2146 10.8132 10.8132 11.2624 11.2625 11.5140 11.5141
12.0384 12.0385 12.8290 12.8292 25.8878 25.8880 31.4957 31.4960
39.3196 39.3199 39.7094 39.7098
8.2143 8.2146 10.8132 10.8132 11.2624 11.2625 11.5140 11.5142
12.0384 12.0386 12.8291 12.8292 25.8878 25.8881 31.4957 31.4960
39.3195 39.3199 39.7095 39.7097
k = 0.0000 0.2500 0.2500 ( 160 PWs) bands (ev):
6.4955 6.4958 10.9049 10.9049 11.3984 11.3985 11.4804 11.4805
11.8765 11.8766 12.2858 12.2859 32.0422 32.0424 32.7830 32.7833
41.5266 41.5270 42.4817 42.4821
6.4955 6.4958 10.9049 10.9050 11.3984 11.3985 11.4805 11.4806
11.8765 11.8767 12.2858 12.2860 32.0422 32.0424 32.7830 32.7833
41.5266 41.5268 42.4819 42.4823
k = 0.5000 0.0000 0.0000 ( 165 PWs) bands (ev):
7.7947 7.7951 10.4411 10.4412 11.6388 11.6389 11.9264 11.9264
11.9265 11.9265 12.3924 12.3925 32.3401 32.3401 32.3404 32.3404
33.7605 33.7608 34.5454 34.5457
11.9265 11.9265 12.3924 12.3926 32.3401 32.3401 32.3404 32.3404
33.7605 33.7608 34.5455 34.5458
k = 0.6250-0.1250-0.1250 ( 162 PWs) bands (ev):
9.0248 9.0250 10.2404 10.2404 11.4562 11.4562 12.0263 12.0264
9.0248 9.0250 10.2404 10.2405 11.4562 11.4563 12.0263 12.0265
12.6292 12.6294 12.9911 12.9911 26.9792 26.9794 30.3543 30.3546
31.0988 31.0991 35.0379 35.0380
31.0988 31.0991 35.0377 35.0380
k =-0.2500 0.7500 0.7500 ( 158 PWs) bands (ev):
9.7716 9.7716 10.3343 10.3343 11.2705 11.2705 11.9015 11.9016
12.7566 12.7568 15.5328 15.5329 21.6020 21.6022 27.6758 27.6760
9.7716 9.7716 10.3343 10.3343 11.2705 11.2706 11.9015 11.9017
12.7567 12.7568 15.5328 15.5329 21.6020 21.6022 27.6758 27.6760
31.3022 31.3026 35.1336 35.1339
k =-0.1250 0.6250 0.6250 ( 162 PWs) bands (ev):
10.0234 10.0235 10.5318 10.5318 11.0743 11.0743 11.7968 11.7969
12.5138 12.5139 16.7766 16.7768 20.0946 20.0948 26.0431 26.0433
10.0235 10.0235 10.5318 10.5318 11.0743 11.0743 11.7968 11.7969
12.5138 12.5140 16.7767 16.7768 20.0946 20.0948 26.0431 26.0433
32.9719 32.9722 35.8424 35.8427
k = 0.0000 0.5000 0.5000 ( 164 PWs) bands (ev):
9.6291 9.6293 10.6834 10.6835 10.9007 10.9008 11.7497 11.7497
9.6291 9.6293 10.6835 10.6835 10.9007 10.9008 11.7497 11.7498
12.0993 12.0994 14.2093 14.2093 24.5978 24.5980 26.0260 26.0262
35.8995 35.8998 37.3880 37.3884
k = 0.7500 0.0000 0.0000 ( 162 PWs) bands (ev):
9.2096 9.2097 9.9226 9.9227 12.5608 12.5608 12.5609 12.5609
9.2096 9.2097 9.9227 9.9227 12.5608 12.5608 12.5609 12.5609
12.6046 12.6047 13.2887 13.2889 26.4717 26.4720 29.3001 29.3001
29.3004 29.3005 33.3085 33.3086
29.3004 29.3004 33.3084 33.3089
k =-0.1250 0.8750 0.8750 ( 164 PWs) bands (ev):
9.4548 9.4549 9.8772 9.8773 12.2084 12.2085 12.4770 12.4772
12.8019 12.8020 15.9145 15.9148 23.7234 23.7236 25.2528 25.2531
29.0134 29.0137 34.1895 34.1897
9.4549 9.4549 9.8773 9.8773 12.2084 12.2085 12.4771 12.4772
12.8019 12.8021 15.9145 15.9148 23.7234 23.7236 25.2528 25.2531
29.0133 29.0137 34.1895 34.1898
k = 0.0000 0.7500 0.7500 ( 168 PWs) bands (ev):
9.8661 9.8661 10.1146 10.1146 11.5137 11.5138 12.2448 12.2449
12.6564 12.6565 19.0072 19.0075 20.5158 20.5161 22.9146 22.9148
9.8661 9.8661 10.1146 10.1146 11.5137 11.5138 12.2448 12.2450
12.6564 12.6566 19.0072 19.0075 20.5158 20.5161 22.9146 22.9149
30.3248 30.3251 34.7838 34.7841
k =-1.0000 0.0000 0.0000 ( 150 PWs) bands (ev):
9.2633 9.2634 9.7137 9.7138 12.6932 12.6933 12.8677 12.8677
12.8678 12.8678 16.0644 16.0648 22.1106 22.1107 28.1799 28.1799
28.1802 28.1802 32.9239 32.9244
9.2634 9.2634 9.7138 9.7138 12.6932 12.6934 12.8677 12.8677
12.8679 12.8679 16.0644 16.0648 22.1106 22.1108 28.1799 28.1799
28.1802 28.1803 32.9239 32.9242
k = 0.5000 0.0000-0.2500 ( 156 PWs) bands (ev):
8.3846 8.3849 10.5309 10.5309 11.2088 11.2089 11.9355 11.9357
8.3846 8.3849 10.5309 10.5310 11.2088 11.2089 11.9356 11.9357
11.9885 11.9886 12.8669 12.8670 28.3795 28.3798 29.1681 29.1684
34.7032 34.7035 39.7255 39.7257
34.7032 34.7035 39.7252 39.7255
k = 0.0000-0.2500 0.5000 ( 156 PWs) bands (ev):
8.3846 8.3849 10.5309 10.5309 11.2088 11.2089 11.9355 11.9357
8.3846 8.3849 10.5309 10.5310 11.2088 11.2089 11.9356 11.9357
11.9885 11.9886 12.8669 12.8670 28.3795 28.3798 29.1681 29.1684
34.7032 34.7035 39.7252 39.7260
34.7032 34.7035 39.7252 39.7255
k =-0.3750 0.8750 0.6250 ( 161 PWs) bands (ev):
9.6556 9.6557 10.6106 10.6106 10.9315 10.9315 11.8060 11.8061
12.4660 12.4662 14.3828 14.3828 22.9167 22.9169 28.5922 28.5925
9.6556 9.6557 10.6106 10.6106 10.9315 10.9316 11.8060 11.8061
12.4660 12.4662 14.3828 14.3829 22.9167 22.9169 28.5922 28.5925
31.6513 31.6516 39.6661 39.6665
k = 0.8750 0.6250-0.3750 ( 161 PWs) bands (ev):
9.6556 9.6557 10.6106 10.6106 10.9315 10.9315 11.8060 11.8061
12.4660 12.4662 14.3828 14.3828 22.9167 22.9169 28.5922 28.5925
9.6556 9.6557 10.6106 10.6106 10.9315 10.9316 11.8060 11.8061
12.4660 12.4662 14.3828 14.3829 22.9167 22.9169 28.5922 28.5925
31.6513 31.6516 39.6661 39.6665
k =-0.2500 0.7500 0.5000 ( 164 PWs) bands (ev):
9.8948 9.8948 10.5935 10.5935 11.1653 11.1653 11.6938 11.6939
9.8948 9.8948 10.5935 10.5935 11.1653 11.1653 11.6939 11.6940
12.6542 12.6543 16.6922 16.6924 19.1441 19.1443 29.3154 29.3157
29.7918 29.7921 39.3673 39.3675
29.7918 29.7921 39.3672 39.3676
k =-0.2500 1.0000 0.7500 ( 166 PWs) bands (ev):
9.6182 9.6183 10.1207 10.1207 11.4222 11.4223 12.3991 12.3992
12.5569 12.5571 14.7922 14.7923 25.8714 25.8717 26.6515 26.6517
27.2671 27.2674 37.8998 37.8999
9.6183 9.6183 10.1207 10.1207 11.4223 11.4223 12.3991 12.3992
12.5569 12.5571 14.7922 14.7923 25.8714 25.8717 26.6514 26.6517
27.2671 27.2674 37.8997 37.9000
k = 1.0000 0.7500-0.2500 ( 166 PWs) bands (ev):
9.6182 9.6183 10.1207 10.1207 11.4222 11.4223 12.3991 12.3992
9.6183 9.6183 10.1207 10.1207 11.4223 11.4223 12.3991 12.3992
12.5569 12.5571 14.7922 14.7923 25.8714 25.8717 26.6514 26.6517
27.2671 27.2674 37.8996 37.9001
k =-0.1250 0.8750 0.6250 ( 161 PWs) bands (ev):
9.9981 9.9981 10.2707 10.2707 11.1300 11.1301 12.1309 12.1310
12.7401 12.7402 18.0189 18.0191 21.2267 21.2269 24.7951 24.7954
9.9981 9.9981 10.2707 10.2708 11.1300 11.1301 12.1309 12.1310
12.7401 12.7403 18.0189 18.0191 21.2267 21.2269 24.7951 24.7954
27.1027 27.1030 39.0191 39.0194
k = 0.8750 0.6250-0.1250 ( 161 PWs) bands (ev):
9.9981 9.9981 10.2707 10.2707 11.1300 11.1301 12.1309 12.1310
12.7401 12.7402 18.0189 18.0191 21.2267 21.2269 24.7951 24.7954
27.1027 27.1030 39.0191 39.0195
9.9981 9.9981 10.2707 10.2708 11.1301 11.1301 12.1309 12.1310
12.7401 12.7403 18.0189 18.0191 21.2267 21.2269 24.7951 24.7954
27.1027 27.1030 39.0191 39.0194
k = 0.0000 0.7500 0.5000 ( 158 PWs) bands (ev):
10.2772 10.2773 10.4615 10.4616 10.7071 10.7072 12.0097 12.0098
12.5610 12.5612 17.1279 17.1280 21.9662 21.9665 24.2080 24.2082
28.8752 28.8755 40.2133 40.2136
10.2772 10.2773 10.4616 10.4616 10.7071 10.7072 12.0097 12.0098
12.5610 12.5612 17.1279 17.1281 21.9662 21.9665 24.2080 24.2082
28.8752 28.8755 40.2133 40.2137
k = 0.7500 0.5000 0.0000 ( 158 PWs) bands (ev):
10.2772 10.2773 10.4615 10.4616 10.7071 10.7072 12.0097 12.0098
12.5610 12.5612 17.1279 17.1280 21.9662 21.9665 24.2080 24.2082
28.8752 28.8755 40.2134 40.2136
10.2772 10.2773 10.4616 10.4616 10.7071 10.7072 12.0097 12.0098
12.5610 12.5612 17.1279 17.1281 21.9662 21.9665 24.2080 24.2082
28.8752 28.8755 40.2133 40.2136
k =-1.0000 0.0000-0.2500 ( 164 PWs) bands (ev):
9.5982 9.5982 9.9509 9.9509 11.8902 11.8903 12.4295 12.4296
12.8679 12.8680 17.7242 17.7245 22.3926 22.3928 24.9302 24.9305
26.0247 26.0250 37.2959 37.2962
9.5982 9.5982 9.9509 9.9509 11.8903 11.8903 12.4295 12.4297
12.8679 12.8681 17.7242 17.7245 22.3926 22.3928 24.9302 24.9305
26.0247 26.0250 37.2958 37.2961
k = 0.0000-0.2500-1.0000 ( 164 PWs) bands (ev):
9.5982 9.5982 9.9509 9.9509 11.8902 11.8903 12.4295 12.4296
12.8679 12.8680 17.7242 17.7245 22.3926 22.3928 24.9302 24.9305
26.0247 26.0250 37.2958 37.2962
9.5982 9.5982 9.9509 9.9509 11.8903 11.8903 12.4295 12.4297
12.8679 12.8681 17.7242 17.7245 22.3926 22.3928 24.9302 24.9305
26.0246 26.0250 37.2958 37.2961
k =-1.0000 0.0000-0.5000 ( 156 PWs) bands (ev):
10.0339 10.0339 10.6837 10.6837 10.6838 10.6838 12.0641 12.0642
10.0339 10.0339 10.6838 10.6838 10.6838 10.6838 12.0642 12.0643
12.8683 12.8685 20.9525 20.9525 20.9528 20.9528 23.1344 23.1346
24.0553 24.0556 44.6541 44.6544
24.0553 24.0556 44.6541 44.6551
the Fermi energy is 14.5034 ev
! total energy = -87.84037038 Ry
Harris-Foulkes estimate = -87.84037037 Ry
estimated scf accuracy < 8.4E-10 Ry
estimated scf accuracy < 1.2E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -10.24677523 Ry
hartree contribution = 18.89601113 Ry
xc contribution = -14.05724627 Ry
one-electron contribution = -10.24674333 Ry
hartree contribution = 18.89597102 Ry
xc contribution = -14.05723805 Ry
ewald contribution = -82.43214130 Ry
smearing contrib. (-TS) = -0.00021870 Ry
smearing contrib. (-TS) = -0.00021872 Ry
total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
total magnetization = -0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 9 iterations
Writing output data file cu.save
init_run : 0.70s CPU 0.71s WALL ( 1 calls)
electrons : 9.98s CPU 10.38s WALL ( 1 calls)
init_run : 0.28s CPU 0.35s WALL ( 1 calls)
electrons : 6.53s CPU 8.26s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.27s CPU 0.28s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
wfcinit : 0.14s CPU 0.17s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 8.29s CPU 8.63s WALL ( 9 calls)
sum_band : 1.36s CPU 1.41s WALL ( 9 calls)
v_of_rho : 0.11s CPU 0.11s WALL ( 10 calls)
newd : 0.22s CPU 0.22s WALL ( 10 calls)
mix_rho : 0.04s CPU 0.03s WALL ( 9 calls)
c_bands : 5.60s CPU 7.07s WALL ( 9 calls)
sum_band : 0.80s CPU 1.02s WALL ( 9 calls)
v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls)
newd : 0.08s CPU 0.08s WALL ( 10 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.09s CPU 0.08s WALL ( 1121 calls)
ccgdiagg : 6.26s CPU 6.52s WALL ( 531 calls)
wfcrot : 2.21s CPU 2.31s WALL ( 531 calls)
init_us_2 : 0.02s CPU 0.04s WALL ( 1121 calls)
ccgdiagg : 4.36s CPU 5.46s WALL ( 531 calls)
wfcrot : 1.34s CPU 1.71s WALL ( 531 calls)
Called by sum_band:
sum_band:bec : 0.01s CPU 0.02s WALL ( 531 calls)
addusdens : 0.28s CPU 0.28s WALL ( 9 calls)
sum_band:bec : 0.03s CPU 0.04s WALL ( 531 calls)
addusdens : 0.17s CPU 0.19s WALL ( 9 calls)
Called by *cgdiagg:
h_psi : 6.43s CPU 6.75s WALL ( 28090 calls)
s_psi : 0.50s CPU 0.54s WALL ( 55649 calls)
cdiaghg : 0.08s CPU 0.08s WALL ( 531 calls)
h_psi : 3.62s CPU 4.44s WALL ( 28086 calls)
s_psi : 0.36s CPU 0.52s WALL ( 55641 calls)
cdiaghg : 0.16s CPU 0.20s WALL ( 531 calls)
Called by h_psi:
h_psi:pot : 6.40s CPU 6.69s WALL ( 28090 calls)
h_psi:calbec : 0.26s CPU 0.35s WALL ( 28090 calls)
vloc_psi : 5.80s CPU 6.00s WALL ( 28090 calls)
add_vuspsi : 0.28s CPU 0.30s WALL ( 28090 calls)
h_1psi : 5.01s CPU 5.29s WALL ( 27559 calls)
h_psi:pot : 3.57s CPU 4.39s WALL ( 28086 calls)
h_psi:calbec : 0.32s CPU 0.46s WALL ( 28086 calls)
vloc_psi : 2.96s CPU 3.58s WALL ( 28086 calls)
add_vuspsi : 0.22s CPU 0.27s WALL ( 28086 calls)
h_1psi : 3.01s CPU 3.69s WALL ( 27555 calls)
General routines
calbec : 0.55s CPU 0.64s WALL ( 56180 calls)
fft : 0.15s CPU 0.14s WALL ( 307 calls)
calbec : 0.61s CPU 0.84s WALL ( 56172 calls)
fft : 0.08s CPU 0.10s WALL ( 307 calls)
ffts : 0.00s CPU 0.00s WALL ( 76 calls)
fftw : 4.85s CPU 5.03s WALL ( 173956 calls)
interpolate : 0.04s CPU 0.04s WALL ( 76 calls)
fftw : 2.45s CPU 3.05s WALL ( 173940 calls)
interpolate : 0.02s CPU 0.02s WALL ( 76 calls)
davcio : 0.00s CPU 0.00s WALL ( 59 calls)
Parallel routines
fft_scatter : 0.35s CPU 0.37s WALL ( 174339 calls)
fft_scatter : 1.20s CPU 1.66s WALL ( 174323 calls)
PWSCF : 10.78s CPU 11.19s WALL
PWSCF : 7.00s CPU 8.81s WALL
This run was terminated on: 13: 8:41 21Sep2016
This run was terminated on: 15: 9:24 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

225
PW/examples/example06/reference/cu.scf.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 13: 8:19
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 9: 7
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -38,9 +27,11 @@
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 37 15 1683 309 76
Max 119 38 16 1684 312 77
Sum 475 151 61 6735 1243 307
@ -76,7 +67,7 @@
PseudoPot. # 1 for Cu read from file:
/home/pietro/trunk/espresso/pseudo/Cu.pz-d-rrkjus.UPF
/home/pietro/espresso-svn/pseudo/Cu.pz-d-rrkjus.UPF
MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7
Pseudo is Ultrasoft, Zval = 11.0
Generated by new atomic code, or converted to UPF format
@ -165,7 +156,9 @@
Smooth grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 19.34Mb
Estimated max dynamical RAM per process > 5.01Mb
Estimated total allocated dynamical RAM > 20.05Mb
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.9630 (a.u.) for type 1
@ -183,36 +176,36 @@
==============================================================================
Starting wfc are 12 randomized atomic wfcs + 8 random wfc
total cpu time spent up to now is 0.7 secs
total cpu time spent up to now is 0.4 secs
per-process dynamical memory: 17.1 Mb
per-process dynamical memory: 8.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.0
ethr = 1.00E-02, avg # of iterations = 5.1
total cpu time spent up to now is 2.6 secs
total cpu time spent up to now is 2.2 secs
total energy = -87.34266038 Ry
Harris-Foulkes estimate = -87.48162287 Ry
estimated scf accuracy < 0.87025163 Ry
total energy = -87.34265352 Ry
Harris-Foulkes estimate = -87.48162776 Ry
estimated scf accuracy < 0.87026599 Ry
total magnetization = 1.19 0.00 0.00 Bohr mag/cell
total magnetization = 1.19 0.00 -0.00 Bohr mag/cell
absolute magnetization = 1.35 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.91E-03, avg # of iterations = 2.2
total cpu time spent up to now is 3.6 secs
total cpu time spent up to now is 3.0 secs
total energy = -87.71555693 Ry
Harris-Foulkes estimate = -87.94256944 Ry
estimated scf accuracy < 0.77785458 Ry
total energy = -87.71555456 Ry
Harris-Foulkes estimate = -87.94258358 Ry
estimated scf accuracy < 0.77789214 Ry
total magnetization = 0.15 0.00 0.00 Bohr mag/cell
total magnetization = 0.15 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.22 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta=0.70
@ -221,67 +214,67 @@
negative rho (up, down): 0.000E+00 5.081E-05
total cpu time spent up to now is 4.4 secs
total cpu time spent up to now is 3.6 secs
total energy = -87.82254215 Ry
Harris-Foulkes estimate = -87.79533480 Ry
estimated scf accuracy < 0.06711265 Ry
total energy = -87.82253998 Ry
Harris-Foulkes estimate = -87.79533254 Ry
estimated scf accuracy < 0.06711409 Ry
total magnetization = 0.23 -0.00 -0.00 Bohr mag/cell
total magnetization = 0.23 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.31 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.10E-04, avg # of iterations = 2.0
ethr = 6.10E-04, avg # of iterations = 2.1
negative rho (up, down): 3.101E-06 5.081E-05
negative rho (up, down): 3.102E-06 5.081E-05
total cpu time spent up to now is 5.4 secs
total cpu time spent up to now is 4.4 secs
total energy = -87.83596740 Ry
Harris-Foulkes estimate = -87.84556590 Ry
estimated scf accuracy < 0.01934377 Ry
total energy = -87.83596753 Ry
Harris-Foulkes estimate = -87.84556634 Ry
estimated scf accuracy < 0.01934512 Ry
total magnetization = -0.02 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.76E-04, avg # of iterations = 1.3
ethr = 1.76E-04, avg # of iterations = 1.2
total cpu time spent up to now is 6.3 secs
total cpu time spent up to now is 5.1 secs
total energy = -87.84025605 Ry
Harris-Foulkes estimate = -87.84019078 Ry
estimated scf accuracy < 0.00016670 Ry
total energy = -87.84025606 Ry
Harris-Foulkes estimate = -87.84019079 Ry
estimated scf accuracy < 0.00016667 Ry
total magnetization = -0.03 -0.00 0.00 Bohr mag/cell
total magnetization = -0.03 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.52E-06, avg # of iterations = 2.6
ethr = 1.52E-06, avg # of iterations = 2.4
total cpu time spent up to now is 7.3 secs
total cpu time spent up to now is 5.8 secs
total energy = -87.84036770 Ry
Harris-Foulkes estimate = -87.84036126 Ry
Harris-Foulkes estimate = -87.84036125 Ry
estimated scf accuracy < 0.00000598 Ry
total magnetization = 0.00 -0.00 0.00 Bohr mag/cell
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.44E-08, avg # of iterations = 1.5
ethr = 5.44E-08, avg # of iterations = 1.6
total cpu time spent up to now is 8.2 secs
total cpu time spent up to now is 6.3 secs
total energy = -87.84036971 Ry
Harris-Foulkes estimate = -87.84036947 Ry
estimated scf accuracy < 0.00000146 Ry
total magnetization = 0.00 -0.00 0.00 Bohr mag/cell
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 8 ecut= 25.00 Ry beta=0.70
@ -291,13 +284,13 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.813443
magnetization : -0.000085 -0.000000 0.000000
magnetization/charge: -0.000009 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000085 90.000000 -180.000000
magnetization : -0.000086 0.000000 0.000000
magnetization/charge: -0.000009 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000086 90.000000 180.000000
==============================================================================
total cpu time spent up to now is 9.2 secs
total cpu time spent up to now is 6.9 secs
End of self-consistent calculation
@ -310,7 +303,7 @@
k =-0.1250 0.1250-0.1250 ( 165 PWs) bands (ev):
5.5706 5.5715 11.0933 11.0936 11.3099 11.3099 11.3101 11.3101
12.0671 12.0671 12.0673 12.0673 34.2716 34.2725 39.2713 39.2723
12.0671 12.0671 12.0673 12.0673 34.2717 34.2725 39.2713 39.2723
39.7087 39.7087 39.7095 39.7095
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
@ -357,27 +350,27 @@
k = 0.5000-0.2500 0.5000 ( 161 PWs) bands (ev):
9.3156 9.3161 11.0432 11.0435 11.3759 11.3762 11.4871 11.4876
9.3156 9.3162 11.0432 11.0435 11.3760 11.3762 11.4871 11.4876
12.4919 12.4921 14.0580 14.0585 20.5855 20.5862 31.5893 31.5902
36.5321 36.5329 37.3108 37.3117
k = 0.3750-0.1250 0.3750 ( 159 PWs) bands (ev):
8.2140 8.2149 10.8131 10.8135 11.2625 11.2628 11.5141 11.5144
12.0385 12.0388 12.8291 12.8294 25.8876 25.8883 31.4954 31.4962
12.0385 12.0388 12.8292 12.8294 25.8876 25.8883 31.4954 31.4962
39.3192 39.3202 39.7092 39.7100
k = 0.2500 0.0000 0.2500 ( 160 PWs) bands (ev):
6.4952 6.4961 10.9049 10.9052 11.3985 11.3987 11.4805 11.4808
11.8766 11.8769 12.2859 12.2862 32.0419 32.0427 32.7827 32.7835
41.5260 41.5270 42.4821 43.1465
41.5260 41.5270 42.4821 43.1464
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
7.7945 7.7953 10.4412 10.4415 11.6388 11.6392 11.9265 11.9265
11.9267 11.9267 12.3925 12.3928 32.3399 32.3399 32.3407 32.3407
33.7601 33.7611 34.5451 34.5460
33.7602 33.7611 34.5451 34.5460
k =-0.1250 0.6250-0.1250 ( 162 PWs) bands (ev):
@ -405,13 +398,13 @@
k = 0.0000 0.7500 0.0000 ( 162 PWs) bands (ev):
9.2094 9.2100 9.9226 9.9230 12.5609 12.5609 12.5611 12.5611
9.2094 9.2100 9.9227 9.9230 12.5609 12.5609 12.5611 12.5611
12.6047 12.6049 13.2885 13.2892 26.4715 26.4722 29.2998 29.2998
29.3006 29.3006 33.3080 33.3089
k = 0.8750-0.1250 0.8750 ( 164 PWs) bands (ev):
9.4547 9.4552 9.8772 9.8776 12.2084 12.2087 12.4772 12.4774
9.4548 9.4552 9.8772 9.8776 12.2084 12.2087 12.4772 12.4774
12.8021 12.8022 15.9143 15.9151 23.7232 23.7239 25.2525 25.2533
29.0131 29.0139 34.1892 34.1900
@ -436,7 +429,7 @@
k = 0.6250-0.3750 0.8750 ( 161 PWs) bands (ev):
9.6554 9.6560 10.6105 10.6109 10.9315 10.9318 11.8061 11.8064
12.4662 12.4664 14.3827 14.3832 22.9165 22.9172 28.5919 28.5928
12.4662 12.4664 14.3827 14.3832 22.9165 22.9172 28.5920 28.5928
31.6511 31.6519 39.6658 39.6666
k = 0.5000-0.2500 0.7500 ( 164 PWs) bands (ev):
@ -448,7 +441,7 @@
k = 0.7500-0.2500 1.0000 ( 166 PWs) bands (ev):
9.6181 9.6186 10.1207 10.1210 11.4222 11.4226 12.3992 12.3994
12.5571 12.5572 14.7920 14.7926 25.8712 25.8720 26.6512 26.6520
12.5571 12.5573 14.7920 14.7926 25.8712 25.8720 26.6512 26.6520
27.2669 27.2677 37.8993 37.9002
k = 0.6250-0.1250 0.8750 ( 161 PWs) bands (ev):
@ -459,7 +452,7 @@
k = 0.5000 0.0000 0.7500 ( 158 PWs) bands (ev):
10.2771 10.2776 10.4615 10.4619 10.7071 10.7074 12.0098 12.0100
10.2771 10.2776 10.4615 10.4619 10.7071 10.7075 12.0098 12.0100
12.5612 12.5614 17.1277 17.1283 21.9660 21.9668 24.2078 24.2085
28.8749 28.8757 40.2130 40.2139
@ -473,7 +466,7 @@
10.0338 10.0342 10.6837 10.6837 10.6841 10.6841 12.0642 12.0645
12.8685 12.8687 20.9523 20.9523 20.9531 20.9531 23.1341 23.1349
24.0551 24.0558 44.6544 44.6544
24.0551 24.0558 44.6544 44.6546
k = 0.2500 0.0000 0.0000 ( 165 PWs) bands (ev):
@ -501,7 +494,7 @@
k =-0.2500 0.5000 0.5000 ( 161 PWs) bands (ev):
9.3156 9.3161 11.0432 11.0435 11.3759 11.3762 11.4871 11.4876
9.3156 9.3162 11.0432 11.0435 11.3760 11.3762 11.4871 11.4876
12.4919 12.4921 14.0580 14.0585 20.5855 20.5862 31.5893 31.5902
36.5321 36.5329 37.3108 37.3117
@ -521,7 +514,7 @@
7.7945 7.7953 10.4412 10.4415 11.6388 11.6392 11.9265 11.9265
11.9267 11.9267 12.3925 12.3928 32.3399 32.3399 32.3407 32.3407
33.7601 33.7611 34.5451 34.5460
33.7602 33.7611 34.5451 34.5460
k = 0.6250-0.1250-0.1250 ( 162 PWs) bands (ev):
@ -549,13 +542,13 @@
k = 0.7500 0.0000 0.0000 ( 162 PWs) bands (ev):
9.2094 9.2100 9.9226 9.9230 12.5609 12.5609 12.5611 12.5611
9.2094 9.2100 9.9227 9.9230 12.5609 12.5609 12.5611 12.5611
12.6047 12.6049 13.2885 13.2892 26.4715 26.4722 29.2998 29.2998
29.3006 29.3006 33.3080 33.3089
k =-0.1250 0.8750 0.8750 ( 164 PWs) bands (ev):
9.4547 9.4552 9.8772 9.8776 12.2084 12.2087 12.4772 12.4774
9.4548 9.4552 9.8772 9.8776 12.2084 12.2087 12.4772 12.4774
12.8021 12.8022 15.9143 15.9151 23.7232 23.7239 25.2525 25.2533
29.0131 29.0139 34.1892 34.1900
@ -575,7 +568,7 @@
8.3843 8.3852 10.5309 10.5312 11.2089 11.2092 11.9357 11.9359
11.9886 11.9889 12.8669 12.8672 28.3793 28.3801 29.1678 29.1686
34.7029 34.7038 39.7249 39.7257
34.7029 34.7038 39.7248 39.7257
k = 0.0000-0.2500 0.5000 ( 156 PWs) bands (ev):
@ -586,13 +579,13 @@
k =-0.3750 0.8750 0.6250 ( 161 PWs) bands (ev):
9.6554 9.6560 10.6105 10.6109 10.9315 10.9318 11.8061 11.8064
12.4662 12.4664 14.3827 14.3832 22.9165 22.9172 28.5919 28.5928
12.4662 12.4664 14.3827 14.3832 22.9165 22.9172 28.5920 28.5928
31.6511 31.6519 39.6658 39.6666
k = 0.8750 0.6250-0.3750 ( 161 PWs) bands (ev):
9.6554 9.6560 10.6105 10.6109 10.9315 10.9318 11.8061 11.8064
12.4662 12.4664 14.3827 14.3832 22.9165 22.9172 28.5919 28.5928
12.4662 12.4664 14.3827 14.3832 22.9165 22.9172 28.5920 28.5928
31.6511 31.6519 39.6658 39.6666
k =-0.2500 0.7500 0.5000 ( 164 PWs) bands (ev):
@ -604,13 +597,13 @@
k =-0.2500 1.0000 0.7500 ( 166 PWs) bands (ev):
9.6181 9.6186 10.1207 10.1210 11.4222 11.4226 12.3992 12.3994
12.5571 12.5572 14.7920 14.7926 25.8712 25.8720 26.6512 26.6520
12.5571 12.5573 14.7920 14.7926 25.8712 25.8720 26.6512 26.6520
27.2669 27.2677 37.8993 37.9002
k = 1.0000 0.7500-0.2500 ( 166 PWs) bands (ev):
9.6181 9.6186 10.1207 10.1210 11.4222 11.4226 12.3992 12.3994
12.5571 12.5572 14.7920 14.7926 25.8712 25.8720 26.6512 26.6520
12.5571 12.5573 14.7920 14.7926 25.8712 25.8720 26.6512 26.6520
27.2669 27.2677 37.8993 37.9002
k =-0.1250 0.8750 0.6250 ( 161 PWs) bands (ev):
@ -627,13 +620,13 @@
k = 0.0000 0.7500 0.5000 ( 158 PWs) bands (ev):
10.2771 10.2776 10.4615 10.4619 10.7071 10.7074 12.0098 12.0100
10.2771 10.2776 10.4615 10.4619 10.7071 10.7075 12.0098 12.0100
12.5612 12.5614 17.1277 17.1283 21.9660 21.9668 24.2078 24.2085
28.8749 28.8757 40.2130 40.2139
k = 0.7500 0.5000 0.0000 ( 158 PWs) bands (ev):
10.2771 10.2776 10.4615 10.4619 10.7071 10.7074 12.0098 12.0100
10.2771 10.2776 10.4615 10.4619 10.7071 10.7075 12.0098 12.0100
12.5612 12.5614 17.1277 17.1283 21.9660 21.9668 24.2078 24.2085
28.8749 28.8757 40.2130 40.2139
@ -653,78 +646,78 @@
10.0338 10.0342 10.6837 10.6837 10.6841 10.6841 12.0642 12.0645
12.8685 12.8687 20.9523 20.9523 20.9531 20.9531 23.1341 23.1349
24.0551 24.0558 44.6544 44.6544
24.0551 24.0558 44.6544 44.6546
the Fermi energy is 14.5035 ev
! total energy = -87.84037037 Ry
Harris-Foulkes estimate = -87.84037036 Ry
estimated scf accuracy < 6.6E-09 Ry
estimated scf accuracy < 6.7E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -10.24649698 Ry
hartree contribution = 18.89566053 Ry
xc contribution = -14.05717380 Ry
one-electron contribution = -10.24649324 Ry
hartree contribution = 18.89565585 Ry
xc contribution = -14.05717285 Ry
ewald contribution = -82.43214130 Ry
smearing contrib. (-TS) = -0.00021882 Ry
smearing contrib. (-TS) = -0.00021883 Ry
total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
total magnetization = -0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 8 iterations
Writing output data file cu.save
init_run : 0.68s CPU 0.69s WALL ( 1 calls)
electrons : 8.34s CPU 8.47s WALL ( 1 calls)
init_run : 0.28s CPU 0.38s WALL ( 1 calls)
electrons : 5.49s CPU 6.53s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.27s CPU 0.28s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
wfcinit : 0.14s CPU 0.19s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 6.70s CPU 6.82s WALL ( 8 calls)
sum_band : 1.32s CPU 1.33s WALL ( 8 calls)
v_of_rho : 0.10s CPU 0.10s WALL ( 9 calls)
newd : 0.21s CPU 0.20s WALL ( 9 calls)
mix_rho : 0.04s CPU 0.03s WALL ( 8 calls)
c_bands : 4.70s CPU 5.50s WALL ( 8 calls)
sum_band : 0.65s CPU 0.85s WALL ( 8 calls)
v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls)
newd : 0.07s CPU 0.09s WALL ( 9 calls)
mix_rho : 0.01s CPU 0.03s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.05s CPU 0.07s WALL ( 1003 calls)
cegterg : 6.60s CPU 6.71s WALL ( 472 calls)
init_us_2 : 0.01s CPU 0.03s WALL ( 1003 calls)
cegterg : 4.64s CPU 5.43s WALL ( 472 calls)
Called by sum_band:
sum_band:bec : 0.02s CPU 0.02s WALL ( 472 calls)
addusdens : 0.28s CPU 0.27s WALL ( 8 calls)
sum_band:bec : 0.05s CPU 0.03s WALL ( 472 calls)
addusdens : 0.14s CPU 0.20s WALL ( 8 calls)
Called by *egterg:
h_psi : 4.03s CPU 4.00s WALL ( 1570 calls)
s_psi : 0.17s CPU 0.16s WALL ( 1570 calls)
g_psi : 0.00s CPU 0.02s WALL ( 1039 calls)
cdiaghg : 1.12s CPU 1.18s WALL ( 1511 calls)
h_psi : 1.98s CPU 2.29s WALL ( 1566 calls)
s_psi : 0.11s CPU 0.11s WALL ( 1566 calls)
g_psi : 0.00s CPU 0.01s WALL ( 1035 calls)
cdiaghg : 1.70s CPU 1.97s WALL ( 1507 calls)
Called by h_psi:
h_psi:pot : 4.01s CPU 3.98s WALL ( 1570 calls)
h_psi:calbec : 0.16s CPU 0.18s WALL ( 1570 calls)
vloc_psi : 3.70s CPU 3.62s WALL ( 1570 calls)
add_vuspsi : 0.14s CPU 0.17s WALL ( 1570 calls)
h_psi:pot : 1.96s CPU 2.27s WALL ( 1566 calls)
h_psi:calbec : 0.11s CPU 0.14s WALL ( 1566 calls)
vloc_psi : 1.74s CPU 2.01s WALL ( 1566 calls)
add_vuspsi : 0.11s CPU 0.13s WALL ( 1566 calls)
General routines
calbec : 0.22s CPU 0.26s WALL ( 2042 calls)
fft : 0.14s CPU 0.13s WALL ( 274 calls)
ffts : 0.00s CPU 0.00s WALL ( 68 calls)
fftw : 3.34s CPU 3.25s WALL ( 111288 calls)
interpolate : 0.02s CPU 0.04s WALL ( 68 calls)
calbec : 0.18s CPU 0.19s WALL ( 2038 calls)
fft : 0.08s CPU 0.17s WALL ( 274 calls)
ffts : 0.01s CPU 0.00s WALL ( 68 calls)
fftw : 1.41s CPU 1.75s WALL ( 111284 calls)
interpolate : 0.02s CPU 0.03s WALL ( 68 calls)
davcio : 0.00s CPU 0.00s WALL ( 59 calls)
Parallel routines
fft_scatter : 0.31s CPU 0.24s WALL ( 111630 calls)
fft_scatter : 0.72s CPU 1.03s WALL ( 111626 calls)
PWSCF : 9.10s CPU 9.26s WALL
PWSCF : 5.93s CPU 7.09s WALL
This run was terminated on: 13: 8:29 21Sep2016
This run was terminated on: 15: 9:14 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

509
PW/examples/example06/reference/fe.angl.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 13: 8: 0
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 8:53
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -38,9 +27,11 @@
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 76 38 13 841 301 62
Max 77 39 14 842 302 63
Sum 307 155 55 3367 1205 249
@ -76,7 +67,7 @@
PseudoPot. # 1 for Fe read from file:
/home/pietro/trunk/espresso/pseudo/Fe.pz-nd-rrkjus.UPF
/home/pietro/espresso-svn/pseudo/Fe.pz-nd-rrkjus.UPF
MD5 check sum: 2e083728ad07023434bc1cc596eb954d
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated by new atomic code, or converted to UPF format
@ -131,7 +122,9 @@
Smooth grid: 1205 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 9.39Mb
Estimated max dynamical RAM per process > 2.44Mb
Estimated total allocated dynamical RAM > 9.76Mb
Generating pointlists ...
new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1
@ -153,9 +146,9 @@
==============================================================================
Starting wfc are 12 randomized atomic wfcs + 4 random wfc
total cpu time spent up to now is 0.5 secs
total cpu time spent up to now is 0.3 secs
per-process dynamical memory: 11.5 Mb
per-process dynamical memory: 9.1 Mb
Self-consistent Calculation
@ -166,19 +159,19 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.573198
magnetization : 3.219577 -0.000000 0.000000
magnetization/charge: 0.489804 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.219577 90.000000 -0.000000
charge : 6.573109
magnetization : 3.219500 -0.000000 0.000000
magnetization/charge: 0.489799 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.219500 90.000000 -0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 0.9 secs
total cpu time spent up to now is 0.6 secs
total energy = -55.69282469 Ry
Harris-Foulkes estimate = -55.74047916 Ry
estimated scf accuracy < 0.20220538 Ry
total energy = -55.69281143 Ry
Harris-Foulkes estimate = -55.74053063 Ry
estimated scf accuracy < 0.20240992 Ry
total magnetization = 2.96 -0.00 0.00 Bohr mag/cell
absolute magnetization = 2.96 Bohr mag/cell
@ -191,21 +184,21 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.450784
magnetization : 3.068257 -0.000000 0.000000
magnetization/charge: 0.475641 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.068257 90.000000 -0.000000
charge : 6.450760
magnetization : 3.068289 0.000000 0.000000
magnetization/charge: 0.475648 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.068289 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 1.2 secs
total cpu time spent up to now is 0.7 secs
total energy = -55.68005815 Ry
Harris-Foulkes estimate = -55.70228344 Ry
estimated scf accuracy < 0.06290855 Ry
total energy = -55.68005074 Ry
Harris-Foulkes estimate = -55.70226914 Ry
estimated scf accuracy < 0.06290691 Ry
total magnetization = 3.05 -0.00 0.00 Bohr mag/cell
total magnetization = 3.05 0.00 -0.00 Bohr mag/cell
absolute magnetization = 3.05 Bohr mag/cell
lambda = 1.00 Ry
@ -216,343 +209,343 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.431606
magnetization : 3.032620 -0.000000 0.000000
magnetization/charge: 0.471518 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.032620 90.000000 -0.000000
charge : 6.431395
magnetization : 3.032289 0.000000 0.000000
magnetization/charge: 0.471482 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.032289 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 1.5 secs
total cpu time spent up to now is 0.9 secs
total energy = -55.69823091 Ry
Harris-Foulkes estimate = -55.69347498 Ry
estimated scf accuracy < 0.00283656 Ry
total energy = -55.69825021 Ry
Harris-Foulkes estimate = -55.69347303 Ry
estimated scf accuracy < 0.00283591 Ry
total magnetization = 3.15 -0.00 0.00 Bohr mag/cell
total magnetization = 3.15 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 3.15 Bohr mag/cell
lambda = 1.00 Ry
iteration # 4 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.55E-05, avg # of iterations = 3.7
ethr = 3.54E-05, avg # of iterations = 3.9
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.404670
magnetization : 2.995707 0.000000 -0.000000
magnetization/charge: 0.467738 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 2.995707 90.000000 0.000000
charge : 6.404682
magnetization : 2.995706 -0.000000 0.000000
magnetization/charge: 0.467737 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.995706 90.000000 -0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 1.9 secs
total cpu time spent up to now is 1.2 secs
total energy = -55.69938139 Ry
Harris-Foulkes estimate = -55.69891335 Ry
estimated scf accuracy < 0.00071561 Ry
total energy = -55.69938405 Ry
Harris-Foulkes estimate = -55.69892977 Ry
estimated scf accuracy < 0.00070691 Ry
total magnetization = 3.12 0.00 -0.00 Bohr mag/cell
total magnetization = 3.12 -0.00 0.00 Bohr mag/cell
absolute magnetization = 3.12 Bohr mag/cell
lambda = 1.00 Ry
iteration # 5 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 8.95E-06, avg # of iterations = 2.3
ethr = 8.84E-06, avg # of iterations = 2.4
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.413943
magnetization : 3.018602 0.000000 -0.000000
magnetization/charge: 0.470631 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 3.018602 90.000000 0.000000
charge : 6.413861
magnetization : 3.018460 -0.000000 0.000000
magnetization/charge: 0.470615 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.018460 90.000000 -0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 1.4 secs
total energy = -55.69965009 Ry
Harris-Foulkes estimate = -55.69965743 Ry
estimated scf accuracy < 0.00004710 Ry
total magnetization = 3.13 -0.00 0.00 Bohr mag/cell
absolute magnetization = 3.13 Bohr mag/cell
lambda = 1.00 Ry
iteration # 6 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.89E-07, avg # of iterations = 3.1
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.415272
magnetization : 3.027569 -0.000000 0.000000
magnetization/charge: 0.471932 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.027569 90.000000 -0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 1.7 secs
total energy = -55.69967476 Ry
Harris-Foulkes estimate = -55.69967390 Ry
estimated scf accuracy < 0.00001852 Ry
total magnetization = 3.14 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.14 Bohr mag/cell
lambda = 1.00 Ry
iteration # 7 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.32E-07, avg # of iterations = 1.0
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412010
magnetization : 3.055897 0.000000 -0.000000
magnetization/charge: 0.476590 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 3.055897 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 1.8 secs
total energy = -55.69966598 Ry
Harris-Foulkes estimate = -55.69967667 Ry
estimated scf accuracy < 0.00001102 Ry
total magnetization = 3.15 0.00 -0.00 Bohr mag/cell
absolute magnetization = 3.15 Bohr mag/cell
lambda = 1.00 Ry
iteration # 8 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.38E-07, avg # of iterations = 2.0
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412015
magnetization : 3.064206 0.000000 -0.000000
magnetization/charge: 0.477885 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 3.064206 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 2.0 secs
total energy = -55.69968180 Ry
Harris-Foulkes estimate = -55.69968195 Ry
estimated scf accuracy < 0.00000121 Ry
total magnetization = 3.17 -0.00 0.00 Bohr mag/cell
absolute magnetization = 3.17 Bohr mag/cell
lambda = 1.00 Ry
iteration # 9 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.51E-08, avg # of iterations = 2.7
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412390
magnetization : 3.062451 0.000000 -0.000000
magnetization/charge: 0.477583 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 3.062451 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 2.2 secs
total energy = -55.69965000 Ry
Harris-Foulkes estimate = -55.69965759 Ry
estimated scf accuracy < 0.00004735 Ry
total magnetization = 3.13 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 3.13 Bohr mag/cell
lambda = 1.00 Ry
iteration # 6 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.92E-07, avg # of iterations = 3.1
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.415233
magnetization : 3.027304 -0.000000 -0.000000
magnetization/charge: 0.471893 -0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 3.027304 90.000000 -0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 2.5 secs
total energy = -55.69967480 Ry
Harris-Foulkes estimate = -55.69967447 Ry
estimated scf accuracy < 0.00001979 Ry
total magnetization = 3.14 0.00 -0.00 Bohr mag/cell
absolute magnetization = 3.14 Bohr mag/cell
lambda = 1.00 Ry
iteration # 7 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.47E-07, avg # of iterations = 1.0
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412032
magnetization : 3.056082 -0.000000 0.000000
magnetization/charge: 0.476617 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.056082 90.000000 -0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 2.8 secs
total energy = -55.69966537 Ry
Harris-Foulkes estimate = -55.69967666 Ry
estimated scf accuracy < 0.00001131 Ry
total magnetization = 3.15 -0.00 0.00 Bohr mag/cell
absolute magnetization = 3.15 Bohr mag/cell
lambda = 1.00 Ry
iteration # 8 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.41E-07, avg # of iterations = 2.0
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412006
magnetization : 3.064265 -0.000000 0.000000
magnetization/charge: 0.477895 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.064265 90.000000 -0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 3.1 secs
total energy = -55.69968182 Ry
Harris-Foulkes estimate = -55.69968209 Ry
estimated scf accuracy < 0.00000151 Ry
total magnetization = 3.17 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 3.17 Bohr mag/cell
lambda = 1.00 Ry
iteration # 9 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.89E-08, avg # of iterations = 2.5
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412400
magnetization : 3.062430 0.000000 -0.000000
magnetization/charge: 0.477579 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 3.062430 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 3.4 secs
total energy = -55.69968321 Ry
total energy = -55.69968323 Ry
Harris-Foulkes estimate = -55.69968286 Ry
estimated scf accuracy < 0.00000054 Ry
total magnetization = 3.18 0.00 -0.00 Bohr mag/cell
total magnetization = 3.18 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 3.18 Bohr mag/cell
lambda = 1.00 Ry
iteration # 10 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 6.77E-09, avg # of iterations = 2.0
ethr = 6.71E-09, avg # of iterations = 1.8
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412612
magnetization : 3.063216 -0.000000 0.000000
magnetization/charge: 0.477686 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063216 90.000000 -0.000000
charge : 6.412611
magnetization : 3.063548 -0.000000 0.000000
magnetization/charge: 0.477738 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063548 90.000000 -0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 3.7 secs
total cpu time spent up to now is 2.4 secs
total energy = -55.69968367 Ry
Harris-Foulkes estimate = -55.69968335 Ry
estimated scf accuracy < 0.00000003 Ry
total energy = -55.69968366 Ry
Harris-Foulkes estimate = -55.69968336 Ry
estimated scf accuracy < 0.00000004 Ry
total magnetization = 3.18 -0.00 0.00 Bohr mag/cell
total magnetization = 3.18 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.18 Bohr mag/cell
lambda = 1.00 Ry
iteration # 11 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 4.14E-10, avg # of iterations = 3.6
ethr = 5.28E-10, avg # of iterations = 3.5
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412621
magnetization : 3.063235 -0.000000 0.000000
magnetization/charge: 0.477689 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063235 90.000000 -0.000000
charge : 6.412628
magnetization : 3.063477 -0.000000 0.000000
magnetization/charge: 0.477726 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063477 90.000000 -0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 4.1 secs
total cpu time spent up to now is 2.6 secs
End of self-consistent calculation
k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev):
5.6976 6.4710 11.6774 11.6774 11.9042 13.4681 13.4681 14.6641
14.6641 14.9256 16.5280 16.5281 38.7457 38.7457 39.4535 39.4535
5.6976 6.4710 11.6772 11.6773 11.9040 13.4680 13.4680 14.6643
14.6643 14.9258 16.5282 16.5283 38.7457 38.7457 39.4535 39.4535
k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev):
6.3625 7.1447 11.5809 11.6589 12.2028 13.1727 13.6071 14.5300
14.6022 15.2522 16.1627 16.7005 36.2587 37.2023 37.8445 38.7809
6.3625 7.1448 11.5807 11.6588 12.2026 13.1725 13.6070 14.5302
14.6024 15.2524 16.1628 16.7007 36.2586 37.2024 37.8445 38.7810
k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev):
7.5615 8.3877 11.6164 11.6487 12.6212 12.6638 13.8659 14.4963
14.5192 15.5613 15.7135 16.9736 33.8662 35.0496 35.4791 36.6426
7.5615 8.3878 11.6162 11.6486 12.6210 12.6637 13.8659 14.4965
14.5194 15.5615 15.7137 16.9738 33.8661 35.0496 35.4791 36.6427
k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev):
8.9395 9.9420 11.4571 11.8361 12.3101 13.1164 14.0830 14.4085
14.7054 15.2277 16.2731 17.3568 31.7404 32.7147 33.1542 34.0016
8.9394 9.9421 11.4569 11.8360 12.3100 13.1162 14.0831 14.4084
14.7056 15.2279 16.2733 17.3570 31.7404 32.7147 33.1543 34.0017
k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev):
9.8490 10.8064 11.2898 12.1935 12.5753 13.2445 13.6127 15.0878
15.5268 15.8163 16.8412 18.2393 29.6281 30.1012 31.1488 31.4631
9.8489 10.8063 11.2898 12.1933 12.5752 13.2447 13.6125 15.0880
15.5270 15.8162 16.8415 18.2394 29.6280 30.1011 31.1490 31.4632
k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev):
9.9296 10.1061 11.8334 12.4095 12.7227 13.1739 14.0665 15.6755
16.2010 17.3612 18.3362 20.1534 27.4633 27.7465 28.9140 29.0794
9.9296 10.1060 11.8335 12.4096 12.7225 13.1738 14.0663 15.6757
16.2012 17.3614 18.3362 20.1535 27.4632 27.7465 28.9141 29.0795
k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev):
9.5655 9.5729 11.6859 11.7777 13.4305 13.8866 14.3760 16.5072
17.0646 17.7257 21.5119 22.9168 25.5707 25.8421 26.8447 27.0459
9.5654 9.5728 11.6860 11.7778 13.4303 13.8865 14.3759 16.5074
17.0648 17.7260 21.5119 22.9169 25.5706 25.8420 26.8448 27.0460
k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev):
9.2750 9.2750 11.4415 11.4416 14.0747 14.4154 14.4155 17.3223
17.7665 17.7665 24.4157 24.4157 24.8001 25.5002 25.5002 25.8538
9.2749 9.2749 11.4417 11.4417 14.0746 14.4153 14.4153 17.3225
17.7667 17.7668 24.4156 24.4157 24.8001 25.5002 25.5002 25.8538
k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev):
6.9745 7.7799 11.3181 11.5671 12.6778 13.2539 13.5301 14.2181
14.4049 15.7704 16.2903 16.6104 33.9647 35.1499 36.7273 37.6011
6.9744 7.7800 11.3179 11.5670 12.6777 13.2537 13.5300 14.2183
14.4051 15.7706 16.2904 16.6107 33.9646 35.1500 36.7272 37.6012
k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev):
8.0238 8.9276 11.1744 11.5495 13.0280 13.2372 13.7502 14.0192
14.1912 16.0453 16.3838 16.8490 31.1771 32.5566 34.9136 35.9058
8.0237 8.9277 11.1743 11.5494 13.0279 13.2371 13.7501 14.0194
14.1914 16.0455 16.3840 16.8492 31.1771 32.5567 34.9136 35.9059
k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev):
9.1041 10.3061 11.1874 11.5426 12.8522 13.6985 13.7935 14.1434
14.4649 15.8365 16.9223 17.3636 28.6266 30.1620 32.6051 33.8030
9.1040 10.3061 11.1873 11.5425 12.8521 13.6983 13.7937 14.1436
14.4648 15.8367 16.9225 17.3639 28.6265 30.1621 32.6051 33.8030
k = 0.1875 0.0625 0.0625 ( 148 PWs) bands (ev):
6.3625 7.1447 11.5809 11.6589 12.2028 13.1727 13.6071 14.5300
14.6022 15.2522 16.1626 16.7005 36.2587 37.2023 37.8445 38.7809
6.3625 7.1448 11.5807 11.6588 12.2027 13.1726 13.6069 14.5302
14.6024 15.2524 16.1629 16.7006 36.2586 37.2024 37.8445 38.7810
k = 0.3125 0.0625 0.0625 ( 152 PWs) bands (ev):
7.5615 8.3877 11.6164 11.6487 12.6211 12.6638 13.8660 14.4963
14.5192 15.5613 15.7135 16.9736 33.8661 35.0496 35.4791 36.6426
7.5615 8.3878 11.6162 11.6486 12.6210 12.6637 13.8658 14.4965
14.5194 15.5615 15.7138 16.9738 33.8661 35.0497 35.4791 36.6427
k = 0.4375 0.0625 0.0625 ( 156 PWs) bands (ev):
8.9395 9.9420 11.4571 11.8361 12.3101 13.1164 14.0830 14.4086
14.7054 15.2277 16.2731 17.3568 31.7404 32.7147 33.1542 34.0016
8.9394 9.9421 11.4570 11.8360 12.3100 13.1163 14.0832 14.4084
14.7056 15.2279 16.2733 17.3569 31.7404 32.7146 33.1543 34.0017
k = 0.5625 0.0625 0.0625 ( 148 PWs) bands (ev):
9.8490 10.8064 11.2898 12.1935 12.5754 13.2445 13.6126 15.0878
15.5268 15.8163 16.8412 18.2393 29.6281 30.1012 31.1488 31.4631
9.8489 10.8063 11.2898 12.1933 12.5752 13.2447 13.6125 15.0880
15.5270 15.8162 16.8415 18.2394 29.6280 30.1011 31.1490 31.4632
k = 0.6875 0.0625 0.0625 ( 146 PWs) bands (ev):
9.9296 10.1061 11.8334 12.4094 12.7227 13.1740 14.0665 15.6755
16.2010 17.3612 18.3362 20.1534 27.4633 27.7465 28.9140 29.0794
9.9295 10.1060 11.8335 12.4096 12.7225 13.1738 14.0664 15.6757
16.2012 17.3614 18.3361 20.1535 27.4632 27.7465 28.9141 29.0795
k = 0.8125 0.0625 0.0625 ( 144 PWs) bands (ev):
9.5654 9.5729 11.6859 11.7776 13.4305 13.8866 14.3760 16.5072
17.0646 17.7257 21.5120 22.9168 25.5707 25.8421 26.8447 27.0459
9.5654 9.5728 11.6860 11.7778 13.4303 13.8864 14.3759 16.5074
17.0648 17.7260 21.5119 22.9169 25.5706 25.8420 26.8448 27.0460
k = 0.1875 0.1875 0.0625 ( 151 PWs) bands (ev):
6.9745 7.7799 11.3181 11.5671 12.6778 13.2538 13.5301 14.2181
14.4049 15.7704 16.2902 16.6105 33.9647 35.1499 36.7272 37.6011
6.9744 7.7800 11.3179 11.5669 12.6777 13.2537 13.5300 14.2183
14.4051 15.7707 16.2905 16.6106 33.9646 35.1500 36.7272 37.6012
k = 0.1875 0.3125 0.0625 ( 152 PWs) bands (ev):
8.0238 8.9276 11.1744 11.5495 13.0280 13.2372 13.7502 14.0192
14.1912 16.0453 16.3838 16.8490 31.1771 32.5566 34.9136 35.9058
8.0237 8.9277 11.1743 11.5494 13.0279 13.2371 13.7501 14.0194
14.1914 16.0455 16.3840 16.8492 31.1771 32.5567 34.9136 35.9059
k = 0.3125 0.0625 0.1875 ( 152 PWs) bands (ev):
8.0238 8.9276 11.1744 11.5495 13.0280 13.2372 13.7502 14.0192
14.1912 16.0453 16.3838 16.8490 31.1771 32.5566 34.9136 35.9058
8.0237 8.9277 11.1743 11.5494 13.0279 13.2371 13.7501 14.0194
14.1914 16.0455 16.3840 16.8491 31.1771 32.5567 34.9136 35.9059
k = 0.1875 0.4375 0.0625 ( 153 PWs) bands (ev):
9.1041 10.3061 11.1874 11.5426 12.8522 13.6985 13.7935 14.1434
14.4649 15.8365 16.9222 17.3636 28.6266 30.1620 32.6051 33.8030
9.1040 10.3062 11.1873 11.5425 12.8521 13.6983 13.7937 14.1436
14.4648 15.8367 16.9225 17.3638 28.6265 30.1621 32.6051 33.8030
k = 0.4375 0.0625 0.1875 ( 153 PWs) bands (ev):
9.1041 10.3061 11.1874 11.5426 12.8522 13.6985 13.7935 14.1434
14.4649 15.8365 16.9223 17.3637 28.6266 30.1620 32.6051 33.8030
9.1040 10.3062 11.1873 11.5425 12.8521 13.6983 13.7937 14.1436
14.4648 15.8367 16.9225 17.3638 28.6265 30.1621 32.6051 33.8030
the Fermi energy is 14.6622 ev
the Fermi energy is 14.6623 ev
! total energy = -55.69968434 Ry
Harris-Foulkes estimate = -55.69968370 Ry
estimated scf accuracy < 7.6E-10 Ry
Harris-Foulkes estimate = -55.69968369 Ry
estimated scf accuracy < 1.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 8.92935697 Ry
hartree contribution = 6.13358532 Ry
xc contribution = -26.12190369 Ry
one-electron contribution = 8.92935444 Ry
hartree contribution = 6.13364617 Ry
xc contribution = -26.12196130 Ry
ewald contribution = -44.64461207 Ry
smearing contrib. (-TS) = 0.00388912 Ry
smearing contrib. (-TS) = 0.00388842 Ry
total magnetization = 3.18 -0.00 -0.00 Bohr mag/cell
total magnetization = 3.18 -0.00 0.00 Bohr mag/cell
absolute magnetization = 3.18 Bohr mag/cell
lambda = 1.00 Ry
@ -560,55 +553,55 @@
Writing output data file fe.save
init_run : 0.44s CPU 0.44s WALL ( 1 calls)
electrons : 3.51s CPU 3.59s WALL ( 1 calls)
init_run : 0.18s CPU 0.20s WALL ( 1 calls)
electrons : 2.16s CPU 2.35s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.08s CPU 0.08s WALL ( 1 calls)
potinit : 0.02s CPU 0.01s WALL ( 1 calls)
wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 2.55s CPU 2.61s WALL ( 11 calls)
sum_band : 0.67s CPU 0.69s WALL ( 11 calls)
v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls)
newd : 0.18s CPU 0.18s WALL ( 12 calls)
mix_rho : 0.03s CPU 0.03s WALL ( 11 calls)
c_bands : 1.69s CPU 1.84s WALL ( 11 calls)
sum_band : 0.35s CPU 0.38s WALL ( 11 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls)
newd : 0.06s CPU 0.07s WALL ( 12 calls)
mix_rho : 0.02s CPU 0.01s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.03s WALL ( 506 calls)
cegterg : 2.49s CPU 2.54s WALL ( 242 calls)
init_us_2 : 0.00s CPU 0.02s WALL ( 506 calls)
cegterg : 1.66s CPU 1.79s WALL ( 242 calls)
Called by sum_band:
sum_band:bec : 0.02s CPU 0.01s WALL ( 242 calls)
addusdens : 0.26s CPU 0.27s WALL ( 11 calls)
sum_band:bec : 0.01s CPU 0.02s WALL ( 242 calls)
addusdens : 0.15s CPU 0.15s WALL ( 11 calls)
Called by *egterg:
h_psi : 1.70s CPU 1.62s WALL ( 871 calls)
s_psi : 0.10s CPU 0.09s WALL ( 871 calls)
g_psi : 0.00s CPU 0.01s WALL ( 607 calls)
cdiaghg : 0.33s CPU 0.39s WALL ( 849 calls)
h_psi : 0.74s CPU 0.82s WALL ( 872 calls)
s_psi : 0.06s CPU 0.07s WALL ( 872 calls)
g_psi : 0.01s CPU 0.00s WALL ( 608 calls)
cdiaghg : 0.56s CPU 0.60s WALL ( 850 calls)
Called by h_psi:
h_psi:pot : 1.70s CPU 1.62s WALL ( 871 calls)
h_psi:calbec : 0.09s CPU 0.10s WALL ( 871 calls)
vloc_psi : 1.52s CPU 1.43s WALL ( 871 calls)
add_vuspsi : 0.10s CPU 0.09s WALL ( 871 calls)
h_psi:pot : 0.74s CPU 0.82s WALL ( 872 calls)
h_psi:calbec : 0.07s CPU 0.07s WALL ( 872 calls)
vloc_psi : 0.60s CPU 0.67s WALL ( 872 calls)
add_vuspsi : 0.06s CPU 0.07s WALL ( 872 calls)
General routines
calbec : 0.13s CPU 0.13s WALL ( 1113 calls)
fft : 0.10s CPU 0.09s WALL ( 374 calls)
calbec : 0.09s CPU 0.09s WALL ( 1114 calls)
fft : 0.05s CPU 0.05s WALL ( 374 calls)
ffts : 0.00s CPU 0.00s WALL ( 92 calls)
fftw : 1.31s CPU 1.29s WALL ( 46604 calls)
interpolate : 0.03s CPU 0.03s WALL ( 92 calls)
fftw : 0.50s CPU 0.58s WALL ( 46364 calls)
interpolate : 0.02s CPU 0.01s WALL ( 92 calls)
davcio : 0.00s CPU 0.00s WALL ( 22 calls)
Parallel routines
fft_scatter : 0.10s CPU 0.10s WALL ( 47070 calls)
fft_scatter : 0.19s CPU 0.26s WALL ( 46830 calls)
PWSCF : 4.06s CPU 4.14s WALL
PWSCF : 2.51s CPU 2.74s WALL
This run was terminated on: 13: 8: 4 21Sep2016
This run was terminated on: 15: 8:56 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

193
PW/examples/example06/reference/fe.band.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 13: 7:43
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 8:40
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -34,7 +23,7 @@
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
/home/pietro/trunk/espresso/tempdir/fe.save/
/home/pietro/espresso-svn/tempdir/fe.save/
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
@ -42,9 +31,11 @@
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 76 38 16 841 301 91
Max 78 39 17 842 302 93
Sum 307 155 67 3367 1205 369
@ -77,7 +68,7 @@
PseudoPot. # 1 for Fe read from file:
/home/pietro/trunk/espresso/pseudo//Fe.pz-nd-rrkjus.UPF
/home/pietro/espresso-svn/pseudo/Fe.pz-nd-rrkjus.UPF
MD5 check sum: 2e083728ad07023434bc1cc596eb954d
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated by new atomic code, or converted to UPF format
@ -138,213 +129,215 @@
Smooth grid: 1205 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 3.86Mb
Estimated max dynamical RAM per process > 1.06Mb
Estimated total allocated dynamical RAM > 4.26Mb
Generating pointlists ...
new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000013 0.000000
The potential is recalculated from file :
/home/pietro/trunk/espresso/tempdir/fe.save/charge-density.dat
/home/pietro/espresso-svn/tempdir/fe.save/charge-density.dat
Starting wfc are 12 randomized atomic wfcs + 4 random wfc
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 25.0
ethr = 1.25E-10, avg # of iterations = 24.8
total cpu time spent up to now is 3.0 secs
total cpu time spent up to now is 2.4 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 141 PWs) bands (ev):
5.4383 6.2099 11.7312 11.7312 11.7313 13.5023 13.5024 14.7359
14.7359 14.7359 16.5708 16.5708 39.7155 39.7155 39.7155 40.2525
5.4382 6.2099 11.7312 11.7313 11.7313 13.5024 13.5024 14.7362
14.7362 14.7362 16.5711 16.5711 39.7154 39.7154 39.7154 40.2525
k = 0.0000 0.0000 0.1000 ( 145 PWs) bands (ev):
5.6602 6.4331 11.7300 11.7300 11.7948 13.3923 13.5454 14.7243
14.7243 14.8072 16.4310 16.6247 38.6083 39.2626 39.6021 39.6021
5.6601 6.4331 11.7300 11.7300 11.7949 13.3924 13.5454 14.7246
14.7246 14.8075 16.4313 16.6250 38.6082 39.2626 39.6020 39.6020
k = 0.0000 0.0000 0.2000 ( 148 PWs) bands (ev):
6.3036 7.0833 11.7407 11.7407 11.9804 13.0722 13.6679 14.7087
14.7088 15.0154 16.0266 16.7720 36.7280 37.5581 38.8514 38.8514
6.3036 7.0833 11.7407 11.7407 11.9804 13.0723 13.6680 14.7090
14.7090 15.0156 16.0269 16.7723 36.7279 37.5581 38.8513 38.8513
k = 0.0000 0.0000 0.3000 ( 148 PWs) bands (ev):
7.2917 8.0975 11.8007 11.8007 12.2725 12.5742 13.8671 14.7380
14.7380 15.3439 15.4031 16.9804 35.0348 36.0467 37.0956 37.0956
7.2917 8.0976 11.8007 11.8007 12.2725 12.5742 13.8672 14.7382
14.7382 15.3442 15.4033 16.9806 35.0348 36.0467 37.0955 37.0955
k = 0.0000 0.0000 0.4000 ( 152 PWs) bands (ev):
8.4527 9.3487 11.9502 11.9546 11.9546 12.6460 14.2041 14.6327
14.8705 14.8705 15.7655 17.2410 33.6942 34.8195 34.8195 34.8893
8.4527 9.3487 11.9503 11.9546 11.9546 12.6461 14.2041 14.6329
14.8707 14.8707 15.7658 17.2413 33.6942 34.8195 34.8195 34.8894
k = 0.0000 0.0000 0.5000 ( 144 PWs) bands (ev):
9.4491 10.5968 11.2674 12.2381 12.2381 13.0672 13.8033 14.9150
15.1545 15.1545 16.2430 17.6649 32.4507 32.4507 32.7002 33.8749
9.4491 10.5969 11.2675 12.2381 12.2382 13.0673 13.8035 14.9150
15.1548 15.1548 16.2433 17.6651 32.4506 32.4506 32.7002 33.8750
k = 0.0000 0.0000 0.6000 ( 152 PWs) bands (ev):
9.9020 10.5972 11.4731 12.6639 12.6639 13.0026 13.4959 15.6144
15.6144 16.3272 16.7314 18.5593 30.1682 30.1682 31.5541 31.5541
9.9021 10.5972 11.4732 12.6639 12.6639 13.0028 13.4959 15.6146
15.6146 16.3272 16.7317 18.5595 30.1681 30.1682 31.5542 31.5542
k = 0.0000 0.0000 0.7000 ( 144 PWs) bands (ev):
9.8286 10.0053 11.7507 12.3058 13.2093 13.2093 13.8892 16.2376
16.2376 17.1815 18.4379 20.1749 28.1104 28.1104 29.4064 29.4064
9.8286 10.0054 11.7508 12.3060 13.2093 13.2094 13.8893 16.2378
16.2378 17.1818 18.4379 20.1751 28.1104 28.1104 29.4065 29.4065
k = 0.0000 0.0000 0.8000 ( 144 PWs) bands (ev):
9.5311 9.5450 11.6226 11.7699 13.7985 13.7985 14.2057 16.9534
16.9534 17.5452 20.9600 22.3494 26.4056 26.4056 27.5641 27.5641
9.5311 9.5450 11.6227 11.7701 13.7985 13.7985 14.2058 16.9537
16.9537 17.5455 20.9600 22.3495 26.4056 26.4056 27.5642 27.5642
k = 0.0000 0.0000 0.9000 ( 148 PWs) bands (ev):
9.2539 9.2598 11.4111 11.4336 14.2864 14.2864 14.4112 17.5911
17.5911 17.7818 23.4739 24.5843 25.2367 25.2367 26.2379 26.2379
9.2540 9.2598 11.4112 11.4337 14.2864 14.2864 14.4112 17.5914
17.5914 17.7822 23.4738 24.5844 25.2367 25.2367 26.2379 26.2379
k = 0.0000 0.0000 1.0000 ( 164 PWs) bands (ev):
9.1544 9.1545 11.3191 11.3191 14.4821 14.4821 14.4821 17.8639
17.8639 17.8639 24.8114 24.8114 24.8114 25.7333 25.7333 25.7333
9.1545 9.1545 11.3192 11.3193 14.4821 14.4822 14.4822 17.8642
17.8643 17.8643 24.8114 24.8114 24.8114 25.7334 25.7334 25.7334
k = 0.0000 0.0000 0.0000 ( 141 PWs) bands (ev):
5.4383 6.2099 11.7312 11.7312 11.7313 13.5023 13.5024 14.7359
14.7359 14.7359 16.5708 16.5708 39.7155 39.7155 39.7155 40.2525
5.4382 6.2099 11.7312 11.7313 11.7313 13.5024 13.5024 14.7362
14.7362 14.7362 16.5711 16.5711 39.7154 39.7154 39.7154 40.2525
k = 0.0000 0.1000 0.1000 ( 146 PWs) bands (ev):
5.8775 6.6526 11.6055 11.7187 11.9803 13.3797 13.5132 14.5797
14.6936 15.0110 16.4186 16.5842 37.6143 38.4547 39.1854 39.5874
5.8774 6.6526 11.6056 11.7187 11.9803 13.3798 13.5132 14.5800
14.6938 15.0113 16.4189 16.5845 37.6143 38.4548 39.1853 39.5874
k = 0.0000 0.2000 0.2000 ( 152 PWs) bands (ev):
7.0756 7.8896 11.2861 11.6486 12.6665 13.2220 13.5514 14.1866
14.4461 15.7751 16.2584 16.6347 33.3778 34.6114 37.3445 38.0461
7.0755 7.8897 11.2861 11.6486 12.6666 13.2221 13.5514 14.1869
14.4463 15.7754 16.2586 16.6349 33.3778 34.6115 37.3445 38.0461
k = 0.0000 0.3000 0.3000 ( 156 PWs) bands (ev):
8.4475 9.5457 10.9090 11.9261 13.2784 13.5984 13.6205 13.7290
14.1830 16.3721 16.7302 16.8299 28.7064 30.2416 35.2436 35.9136
8.4475 9.5457 10.9090 11.9261 13.2784 13.5985 13.6206 13.7293
14.1832 16.3724 16.7304 16.8303 28.7064 30.2417 35.2436 35.9136
k = 0.0000 0.4000 0.4000 ( 152 PWs) bands (ev):
8.9393 10.6170 10.6916 13.2987 13.3788 13.6559 13.6953 14.4417
14.7945 16.5519 16.8369 17.8073 24.5234 26.4016 33.7640 34.3764
8.9393 10.6170 10.6917 13.2987 13.3791 13.6559 13.6953 14.4418
14.7946 16.5522 16.8371 17.8077 24.5234 26.4017 33.7639 34.3764
k = 0.0000 0.5000 0.5000 ( 150 PWs) bands (ev):
8.9469 10.5083 10.9319 13.2493 13.4555 13.7286 14.7912 14.9239
15.6592 16.5746 16.8853 18.2207 22.4226 24.6178 33.2384 33.8247
8.9469 10.5083 10.9321 13.2496 13.4555 13.7286 14.7912 14.9239
15.6592 16.5749 16.8856 18.2210 22.4226 24.6180 33.2384 33.8247
k = 0.0000 0.6000 0.6000 ( 152 PWs) bands (ev):
8.9393 10.6170 10.6916 13.2987 13.3788 13.6559 13.6953 14.4417
14.7945 16.5519 16.8369 17.8073 24.5234 26.4016 33.7640 34.3764
8.9393 10.6170 10.6917 13.2987 13.3791 13.6559 13.6953 14.4418
14.7946 16.5522 16.8371 17.8077 24.5234 26.4017 33.7639 34.3764
k = 0.0000 0.7000 0.7000 ( 156 PWs) bands (ev):
8.4475 9.5457 10.9090 11.9261 13.2784 13.5984 13.6205 13.7290
14.1830 16.3721 16.7302 16.8299 28.7064 30.2416 35.2436 35.9136
8.4475 9.5457 10.9090 11.9261 13.2784 13.5985 13.6206 13.7293
14.1832 16.3724 16.7304 16.8303 28.7064 30.2417 35.2436 35.9136
k = 0.0000 0.8000 0.8000 ( 152 PWs) bands (ev):
7.0756 7.8896 11.2861 11.6486 12.6665 13.2220 13.5514 14.1866
14.4461 15.7751 16.2584 16.6347 33.3778 34.6114 37.3445 38.0461
7.0755 7.8897 11.2861 11.6486 12.6666 13.2221 13.5514 14.1869
14.4463 15.7754 16.2586 16.6349 33.3778 34.6115 37.3445 38.0461
k = 0.0000 0.9000 0.9000 ( 146 PWs) bands (ev):
5.8775 6.6526 11.6055 11.7187 11.9803 13.3797 13.5132 14.5797
14.6936 15.0110 16.4186 16.5842 37.6143 38.4547 39.1854 39.5874
5.8774 6.6526 11.6056 11.7187 11.9803 13.3798 13.5132 14.5800
14.6938 15.0113 16.4189 16.5845 37.6143 38.4548 39.1853 39.5874
k = 0.0000 1.0000 1.0000 ( 141 PWs) bands (ev):
5.4383 6.2099 11.7312 11.7312 11.7313 13.5023 13.5024 14.7359
14.7359 14.7359 16.5708 16.5708 39.7155 39.7155 39.7155 40.2525
5.4382 6.2099 11.7312 11.7313 11.7313 13.5024 13.5024 14.7362
14.7362 14.7362 16.5711 16.5711 39.7154 39.7154 39.7154 40.2525
k = 0.0000 0.0000 0.0000 ( 141 PWs) bands (ev):
5.4383 6.2099 11.7312 11.7312 11.7313 13.5023 13.5024 14.7359
14.7359 14.7359 16.5708 16.5708 39.7155 39.7155 39.7155 40.2525
5.4382 6.2099 11.7312 11.7313 11.7313 13.5024 13.5024 14.7362
14.7362 14.7362 16.5711 16.5711 39.7154 39.7154 39.7154 40.2525
k = 0.1000 0.1000 0.1000 ( 153 PWs) bands (ev):
6.0909 6.8690 11.5880 11.5880 12.1716 13.4319 13.4320 14.5431
14.5431 15.2166 16.4859 16.4860 37.4580 37.4580 38.3294 38.3294
6.0909 6.8690 11.5880 11.5880 12.1716 13.4320 13.4320 14.5434
14.5434 15.2169 16.4862 16.4862 37.4580 37.4580 38.3295 38.3295
k = 0.2000 0.2000 0.2000 ( 150 PWs) bands (ev):
7.8190 8.6657 11.1532 11.1532 13.4254 13.4255 13.4647 13.9489
13.9489 16.5034 16.5034 16.5699 33.3007 33.3007 34.4832 34.4832
7.8190 8.6657 11.1532 11.1532 13.4255 13.4255 13.4647 13.9491
13.9491 16.5037 16.5037 16.5702 33.3006 33.3006 34.4832 34.4833
k = 0.3000 0.3000 0.3000 ( 153 PWs) bands (ev):
9.8520 10.6937 10.6937 11.0280 13.3028 13.3028 13.5679 13.5679
15.6666 16.6973 16.6973 18.6043 29.3737 29.3737 30.7749 30.7750
9.8520 10.6937 10.6937 11.0281 13.3030 13.3031 13.5679 13.5680
15.6666 16.6975 16.6976 18.6046 29.3737 29.3737 30.7751 30.7751
k = 0.4000 0.4000 0.4000 ( 149 PWs) bands (ev):
10.5408 10.5408 10.9578 12.8247 12.9946 12.9946 13.7143 13.7144
16.8757 16.8758 19.1006 21.4172 26.0966 26.0966 27.6929 27.6967
10.5408 10.5408 10.9578 12.8249 12.9948 12.9948 13.7144 13.7144
16.8760 16.8760 19.1006 21.4175 26.0966 26.0966 27.6929 27.6968
k = 0.5000 0.5000 0.5000 ( 152 PWs) bands (ev):
10.7357 10.7357 10.7357 13.0633 13.0633 13.0633 13.7713 13.7714
16.9400 16.9400 23.5806 23.5806 23.5806 25.3545 25.3545 25.3545
10.7357 10.7357 10.7357 13.0635 13.0635 13.0635 13.7714 13.7714
16.9403 16.9403 23.5806 23.5806 23.5806 25.3546 25.3546 25.3546
Writing output data file fe.save
init_run : 0.35s CPU 0.35s WALL ( 1 calls)
electrons : 2.46s CPU 2.48s WALL ( 1 calls)
init_run : 0.13s CPU 0.16s WALL ( 1 calls)
electrons : 1.82s CPU 1.97s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 2.46s CPU 2.48s WALL ( 1 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
newd : 0.02s CPU 0.02s WALL ( 1 calls)
c_bands : 1.82s CPU 1.97s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
newd : 0.00s CPU 0.01s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
cegterg : 2.34s CPU 2.37s WALL ( 48 calls)
init_us_2 : 0.01s CPU 0.00s WALL ( 28 calls)
cegterg : 1.74s CPU 1.90s WALL ( 48 calls)
Called by sum_band:
Called by *egterg:
h_psi : 1.20s CPU 1.18s WALL ( 777 calls)
s_psi : 0.04s CPU 0.06s WALL ( 777 calls)
g_psi : 0.00s CPU 0.01s WALL ( 701 calls)
cdiaghg : 0.55s CPU 0.56s WALL ( 729 calls)
h_psi : 0.56s CPU 0.60s WALL ( 771 calls)
s_psi : 0.04s CPU 0.04s WALL ( 771 calls)
g_psi : 0.00s CPU 0.00s WALL ( 695 calls)
cdiaghg : 0.80s CPU 0.87s WALL ( 723 calls)
Called by h_psi:
h_psi:pot : 1.20s CPU 1.17s WALL ( 777 calls)
h_psi:calbec : 0.08s CPU 0.07s WALL ( 777 calls)
vloc_psi : 1.02s CPU 1.03s WALL ( 777 calls)
add_vuspsi : 0.09s CPU 0.07s WALL ( 777 calls)
h_psi:pot : 0.56s CPU 0.60s WALL ( 771 calls)
h_psi:calbec : 0.05s CPU 0.05s WALL ( 771 calls)
vloc_psi : 0.46s CPU 0.50s WALL ( 771 calls)
add_vuspsi : 0.05s CPU 0.05s WALL ( 771 calls)
General routines
calbec : 0.08s CPU 0.07s WALL ( 777 calls)
fft : 0.00s CPU 0.00s WALL ( 15 calls)
calbec : 0.05s CPU 0.05s WALL ( 771 calls)
fft : 0.01s CPU 0.01s WALL ( 15 calls)
ffts : 0.00s CPU 0.00s WALL ( 4 calls)
fftw : 0.77s CPU 0.80s WALL ( 27248 calls)
fftw : 0.34s CPU 0.37s WALL ( 27272 calls)
interpolate : 0.00s CPU 0.00s WALL ( 4 calls)
davcio : 0.01s CPU 0.00s WALL ( 28 calls)
davcio : 0.00s CPU 0.00s WALL ( 28 calls)
Parallel routines
fft_scatter : 0.07s CPU 0.06s WALL ( 27267 calls)
fft_scatter : 0.14s CPU 0.15s WALL ( 27291 calls)
PWSCF : 3.07s CPU 3.11s WALL
PWSCF : 2.31s CPU 2.54s WALL
This run was terminated on: 13: 7:46 21Sep2016
This run was terminated on: 15: 8:43 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

1212
PW/examples/example06/reference/fe.pen.out
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File diff suppressed because it is too large Load Diff

411
PW/examples/example06/reference/fe.scf.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 13: 7:38
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 8:37
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -38,9 +27,11 @@
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 76 38 13 841 301 62
Max 77 39 14 842 302 63
Sum 307 155 55 3367 1205 249
@ -76,7 +67,7 @@
PseudoPot. # 1 for Fe read from file:
/home/pietro/trunk/espresso/pseudo/Fe.pz-nd-rrkjus.UPF
/home/pietro/espresso-svn/pseudo/Fe.pz-nd-rrkjus.UPF
MD5 check sum: 2e083728ad07023434bc1cc596eb954d
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated by new atomic code, or converted to UPF format
@ -131,7 +122,9 @@
Smooth grid: 1205 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 9.39Mb
Estimated max dynamical RAM per process > 2.44Mb
Estimated total allocated dynamical RAM > 9.76Mb
Generating pointlists ...
new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1
@ -151,9 +144,9 @@
==============================================================================
Starting wfc are 12 randomized atomic wfcs + 4 random wfc
total cpu time spent up to now is 0.5 secs
total cpu time spent up to now is 0.3 secs
per-process dynamical memory: 11.5 Mb
per-process dynamical memory: 9.1 Mb
Self-consistent Calculation
@ -163,18 +156,18 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.573198
magnetization : 3.219577 -0.000000 0.000000
magnetization/charge: 0.489804 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.219577 90.000000 -0.000000
charge : 6.573109
magnetization : 3.219500 -0.000000 0.000000
magnetization/charge: 0.489799 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.219500 90.000000 -0.000000
==============================================================================
total cpu time spent up to now is 0.9 secs
total cpu time spent up to now is 0.6 secs
total energy = -55.69282469 Ry
Harris-Foulkes estimate = -55.74047916 Ry
estimated scf accuracy < 0.20220538 Ry
total energy = -55.69281143 Ry
Harris-Foulkes estimate = -55.74053063 Ry
estimated scf accuracy < 0.20240992 Ry
total magnetization = 2.96 -0.00 0.00 Bohr mag/cell
absolute magnetization = 2.96 Bohr mag/cell
@ -185,20 +178,20 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.450784
magnetization : 3.068257 -0.000000 0.000000
magnetization/charge: 0.475641 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.068257 90.000000 -0.000000
charge : 6.450760
magnetization : 3.068289 -0.000000 0.000000
magnetization/charge: 0.475648 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.068289 90.000000 -0.000000
==============================================================================
total cpu time spent up to now is 1.2 secs
total cpu time spent up to now is 0.7 secs
total energy = -55.68005815 Ry
Harris-Foulkes estimate = -55.70228344 Ry
estimated scf accuracy < 0.06290855 Ry
total energy = -55.68005074 Ry
Harris-Foulkes estimate = -55.70226914 Ry
estimated scf accuracy < 0.06290691 Ry
total magnetization = 3.05 -0.00 -0.00 Bohr mag/cell
total magnetization = 3.05 -0.00 0.00 Bohr mag/cell
absolute magnetization = 3.05 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta=0.20
@ -207,316 +200,316 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.431606
magnetization : 3.032620 -0.000000 0.000000
magnetization/charge: 0.471518 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.032620 90.000000 -0.000000
charge : 6.431395
magnetization : 3.032289 0.000000 -0.000000
magnetization/charge: 0.471482 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 3.032289 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 1.5 secs
total cpu time spent up to now is 0.9 secs
total energy = -55.69823091 Ry
Harris-Foulkes estimate = -55.69347498 Ry
estimated scf accuracy < 0.00283656 Ry
total energy = -55.69825021 Ry
Harris-Foulkes estimate = -55.69347303 Ry
estimated scf accuracy < 0.00283591 Ry
total magnetization = 3.15 -0.00 0.00 Bohr mag/cell
total magnetization = 3.15 0.00 -0.00 Bohr mag/cell
absolute magnetization = 3.15 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.55E-05, avg # of iterations = 3.7
ethr = 3.54E-05, avg # of iterations = 3.9
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.404670
magnetization : 2.995707 -0.000000 0.000000
magnetization/charge: 0.467738 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.995707 90.000000 -0.000000
charge : 6.404682
magnetization : 2.995706 0.000000 -0.000000
magnetization/charge: 0.467737 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 2.995706 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 1.9 secs
total cpu time spent up to now is 1.2 secs
total energy = -55.69938139 Ry
Harris-Foulkes estimate = -55.69891335 Ry
estimated scf accuracy < 0.00071561 Ry
total energy = -55.69938405 Ry
Harris-Foulkes estimate = -55.69892977 Ry
estimated scf accuracy < 0.00070691 Ry
total magnetization = 3.12 -0.00 -0.00 Bohr mag/cell
total magnetization = 3.12 -0.00 0.00 Bohr mag/cell
absolute magnetization = 3.12 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 8.95E-06, avg # of iterations = 2.3
ethr = 8.84E-06, avg # of iterations = 2.4
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.413943
magnetization : 3.018602 -0.000000 -0.000000
magnetization/charge: 0.470631 -0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 3.018602 90.000000 -0.000000
charge : 6.413861
magnetization : 3.018460 0.000000 -0.000000
magnetization/charge: 0.470615 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 3.018460 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 2.2 secs
total cpu time spent up to now is 1.4 secs
total energy = -55.69965000 Ry
Harris-Foulkes estimate = -55.69965759 Ry
estimated scf accuracy < 0.00004735 Ry
total energy = -55.69965009 Ry
Harris-Foulkes estimate = -55.69965743 Ry
estimated scf accuracy < 0.00004710 Ry
total magnetization = 3.13 -0.00 -0.00 Bohr mag/cell
total magnetization = 3.13 0.00 -0.00 Bohr mag/cell
absolute magnetization = 3.13 Bohr mag/cell
iteration # 6 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.92E-07, avg # of iterations = 3.1
ethr = 5.89E-07, avg # of iterations = 3.1
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.415233
magnetization : 3.027304 0.000000 -0.000000
magnetization/charge: 0.471893 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 3.027304 90.000000 0.000000
charge : 6.415272
magnetization : 3.027569 0.000000 -0.000000
magnetization/charge: 0.471932 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 3.027569 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 2.6 secs
total cpu time spent up to now is 1.6 secs
total energy = -55.69967480 Ry
Harris-Foulkes estimate = -55.69967447 Ry
estimated scf accuracy < 0.00001979 Ry
total energy = -55.69967476 Ry
Harris-Foulkes estimate = -55.69967390 Ry
estimated scf accuracy < 0.00001852 Ry
total magnetization = 3.14 0.00 -0.00 Bohr mag/cell
absolute magnetization = 3.14 Bohr mag/cell
iteration # 7 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.47E-07, avg # of iterations = 1.0
ethr = 2.32E-07, avg # of iterations = 1.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412032
magnetization : 3.056082 -0.000000 0.000000
magnetization/charge: 0.476617 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.056082 90.000000 -0.000000
charge : 6.412010
magnetization : 3.055897 -0.000000 0.000000
magnetization/charge: 0.476590 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.055897 90.000000 -0.000000
==============================================================================
total cpu time spent up to now is 2.8 secs
total cpu time spent up to now is 1.8 secs
total energy = -55.69966537 Ry
Harris-Foulkes estimate = -55.69967666 Ry
estimated scf accuracy < 0.00001131 Ry
total energy = -55.69966598 Ry
Harris-Foulkes estimate = -55.69967667 Ry
estimated scf accuracy < 0.00001102 Ry
total magnetization = 3.15 0.00 0.00 Bohr mag/cell
total magnetization = 3.15 -0.00 0.00 Bohr mag/cell
absolute magnetization = 3.15 Bohr mag/cell
iteration # 8 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.41E-07, avg # of iterations = 2.0
ethr = 1.38E-07, avg # of iterations = 2.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412006
magnetization : 3.064265 -0.000000 0.000000
magnetization/charge: 0.477895 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.064265 90.000000 -0.000000
charge : 6.412015
magnetization : 3.064206 -0.000000 0.000000
magnetization/charge: 0.477885 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.064206 90.000000 -0.000000
==============================================================================
total cpu time spent up to now is 3.1 secs
total cpu time spent up to now is 2.0 secs
total energy = -55.69968182 Ry
Harris-Foulkes estimate = -55.69968209 Ry
estimated scf accuracy < 0.00000151 Ry
total energy = -55.69968180 Ry
Harris-Foulkes estimate = -55.69968195 Ry
estimated scf accuracy < 0.00000121 Ry
total magnetization = 3.17 0.00 0.00 Bohr mag/cell
total magnetization = 3.17 -0.00 0.00 Bohr mag/cell
absolute magnetization = 3.17 Bohr mag/cell
iteration # 9 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.89E-08, avg # of iterations = 2.5
ethr = 1.51E-08, avg # of iterations = 2.7
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412400
magnetization : 3.062430 -0.000000 0.000000
magnetization/charge: 0.477579 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.062430 90.000000 -0.000000
charge : 6.412390
magnetization : 3.062451 -0.000000 0.000000
magnetization/charge: 0.477583 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.062451 90.000000 -0.000000
==============================================================================
total cpu time spent up to now is 3.4 secs
total cpu time spent up to now is 2.2 secs
total energy = -55.69968321 Ry
total energy = -55.69968323 Ry
Harris-Foulkes estimate = -55.69968286 Ry
estimated scf accuracy < 0.00000054 Ry
total magnetization = 3.18 0.00 -0.00 Bohr mag/cell
absolute magnetization = 3.18 Bohr mag/cell
iteration # 10 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 6.77E-09, avg # of iterations = 2.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412612
magnetization : 3.063216 0.000000 -0.000000
magnetization/charge: 0.477686 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 3.063216 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 3.7 secs
total energy = -55.69968367 Ry
Harris-Foulkes estimate = -55.69968335 Ry
estimated scf accuracy < 0.00000003 Ry
total magnetization = 3.18 -0.00 0.00 Bohr mag/cell
absolute magnetization = 3.18 Bohr mag/cell
iteration # 11 ecut= 25.00 Ry beta=0.20
iteration # 10 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 4.14E-10, avg # of iterations = 3.6
ethr = 6.71E-09, avg # of iterations = 1.8
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412621
magnetization : 3.063235 0.000000 -0.000000
magnetization/charge: 0.477689 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 3.063235 90.000000 0.000000
charge : 6.412611
magnetization : 3.063548 -0.000000 0.000000
magnetization/charge: 0.477738 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063548 90.000000 -0.000000
==============================================================================
total cpu time spent up to now is 4.1 secs
total cpu time spent up to now is 2.4 secs
total energy = -55.69968366 Ry
Harris-Foulkes estimate = -55.69968336 Ry
estimated scf accuracy < 0.00000004 Ry
total magnetization = 3.18 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.18 Bohr mag/cell
iteration # 11 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.28E-10, avg # of iterations = 3.5
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412628
magnetization : 3.063477 -0.000000 0.000000
magnetization/charge: 0.477726 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063477 90.000000 -0.000000
==============================================================================
total cpu time spent up to now is 2.6 secs
End of self-consistent calculation
k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev):
5.6976 6.4710 11.6774 11.6774 11.9042 13.4681 13.4681 14.6641
14.6641 14.9256 16.5280 16.5281 38.7457 38.7457 39.4535 39.4535
5.6976 6.4710 11.6772 11.6773 11.9040 13.4680 13.4680 14.6643
14.6643 14.9258 16.5282 16.5283 38.7457 38.7457 39.4535 39.4535
k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev):
6.3625 7.1447 11.5809 11.6589 12.2028 13.1727 13.6071 14.5300
14.6022 15.2522 16.1627 16.7005 36.2587 37.2023 37.8445 38.7809
6.3625 7.1448 11.5807 11.6588 12.2026 13.1725 13.6070 14.5302
14.6024 15.2524 16.1628 16.7007 36.2586 37.2024 37.8445 38.7810
k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev):
7.5615 8.3877 11.6164 11.6487 12.6212 12.6638 13.8659 14.4963
14.5192 15.5613 15.7135 16.9736 33.8662 35.0496 35.4791 36.6426
7.5615 8.3878 11.6162 11.6486 12.6210 12.6637 13.8659 14.4965
14.5194 15.5615 15.7137 16.9738 33.8661 35.0496 35.4791 36.6427
k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev):
8.9395 9.9420 11.4571 11.8361 12.3101 13.1164 14.0830 14.4085
14.7054 15.2277 16.2731 17.3568 31.7404 32.7147 33.1542 34.0016
8.9394 9.9421 11.4569 11.8360 12.3100 13.1162 14.0831 14.4084
14.7056 15.2279 16.2733 17.3570 31.7404 32.7147 33.1543 34.0017
k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev):
9.8490 10.8064 11.2898 12.1935 12.5753 13.2445 13.6127 15.0878
15.5268 15.8163 16.8412 18.2393 29.6281 30.1012 31.1488 31.4631
9.8489 10.8063 11.2898 12.1933 12.5752 13.2447 13.6125 15.0880
15.5270 15.8162 16.8415 18.2394 29.6280 30.1011 31.1490 31.4632
k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev):
9.9296 10.1061 11.8334 12.4095 12.7227 13.1739 14.0665 15.6755
16.2010 17.3612 18.3362 20.1534 27.4633 27.7465 28.9140 29.0794
9.9296 10.1060 11.8335 12.4096 12.7225 13.1738 14.0663 15.6757
16.2012 17.3614 18.3362 20.1535 27.4632 27.7465 28.9141 29.0795
k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev):
9.5655 9.5729 11.6859 11.7777 13.4305 13.8866 14.3760 16.5072
17.0646 17.7257 21.5119 22.9168 25.5707 25.8421 26.8447 27.0459
9.5654 9.5728 11.6860 11.7778 13.4303 13.8865 14.3759 16.5074
17.0648 17.7260 21.5119 22.9169 25.5706 25.8420 26.8448 27.0460
k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev):
9.2750 9.2750 11.4415 11.4416 14.0747 14.4154 14.4155 17.3223
17.7665 17.7665 24.4157 24.4157 24.8001 25.5002 25.5002 25.8538
9.2749 9.2749 11.4417 11.4417 14.0746 14.4153 14.4153 17.3225
17.7667 17.7668 24.4156 24.4157 24.8001 25.5002 25.5002 25.8538
k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev):
6.9745 7.7799 11.3181 11.5671 12.6778 13.2539 13.5301 14.2181
14.4049 15.7704 16.2903 16.6104 33.9647 35.1499 36.7273 37.6011
6.9744 7.7800 11.3179 11.5670 12.6777 13.2537 13.5300 14.2183
14.4051 15.7706 16.2904 16.6107 33.9646 35.1500 36.7272 37.6012
k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev):
8.0238 8.9276 11.1744 11.5495 13.0280 13.2372 13.7502 14.0192
14.1912 16.0453 16.3838 16.8490 31.1771 32.5566 34.9136 35.9058
8.0237 8.9277 11.1743 11.5494 13.0279 13.2371 13.7501 14.0194
14.1914 16.0455 16.3840 16.8492 31.1771 32.5567 34.9136 35.9059
k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev):
9.1041 10.3061 11.1874 11.5426 12.8522 13.6985 13.7935 14.1434
14.4649 15.8365 16.9223 17.3636 28.6266 30.1620 32.6051 33.8030
9.1040 10.3061 11.1873 11.5425 12.8521 13.6983 13.7937 14.1436
14.4648 15.8367 16.9225 17.3639 28.6265 30.1621 32.6051 33.8030
k = 0.1875 0.0625 0.0625 ( 148 PWs) bands (ev):
6.3625 7.1447 11.5809 11.6589 12.2028 13.1727 13.6071 14.5300
14.6022 15.2522 16.1626 16.7005 36.2587 37.2023 37.8445 38.7809
6.3625 7.1448 11.5807 11.6588 12.2027 13.1726 13.6069 14.5302
14.6024 15.2524 16.1629 16.7006 36.2586 37.2024 37.8445 38.7810
k = 0.3125 0.0625 0.0625 ( 152 PWs) bands (ev):
7.5615 8.3877 11.6164 11.6487 12.6211 12.6638 13.8660 14.4963
14.5192 15.5613 15.7135 16.9736 33.8661 35.0496 35.4791 36.6426
7.5615 8.3878 11.6162 11.6486 12.6210 12.6637 13.8658 14.4965
14.5194 15.5615 15.7138 16.9738 33.8661 35.0497 35.4791 36.6427
k = 0.4375 0.0625 0.0625 ( 156 PWs) bands (ev):
8.9395 9.9420 11.4571 11.8361 12.3101 13.1164 14.0830 14.4086
14.7054 15.2277 16.2731 17.3568 31.7404 32.7147 33.1542 34.0016
8.9394 9.9421 11.4570 11.8360 12.3100 13.1163 14.0832 14.4084
14.7056 15.2279 16.2733 17.3569 31.7404 32.7146 33.1543 34.0017
k = 0.5625 0.0625 0.0625 ( 148 PWs) bands (ev):
9.8490 10.8064 11.2898 12.1935 12.5754 13.2445 13.6126 15.0878
15.5268 15.8163 16.8412 18.2393 29.6281 30.1012 31.1488 31.4631
9.8489 10.8063 11.2898 12.1933 12.5752 13.2447 13.6125 15.0880
15.5270 15.8162 16.8415 18.2394 29.6280 30.1011 31.1490 31.4632
k = 0.6875 0.0625 0.0625 ( 146 PWs) bands (ev):
9.9296 10.1061 11.8334 12.4094 12.7227 13.1740 14.0665 15.6755
16.2010 17.3612 18.3362 20.1534 27.4633 27.7465 28.9140 29.0794
9.9295 10.1060 11.8335 12.4096 12.7225 13.1738 14.0664 15.6757
16.2012 17.3614 18.3361 20.1535 27.4632 27.7465 28.9141 29.0795
k = 0.8125 0.0625 0.0625 ( 144 PWs) bands (ev):
9.5654 9.5729 11.6859 11.7776 13.4305 13.8866 14.3760 16.5072
17.0646 17.7257 21.5120 22.9168 25.5707 25.8421 26.8447 27.0459
9.5654 9.5728 11.6860 11.7778 13.4303 13.8864 14.3759 16.5074
17.0648 17.7260 21.5119 22.9169 25.5706 25.8420 26.8448 27.0460
k = 0.1875 0.1875 0.0625 ( 151 PWs) bands (ev):
6.9745 7.7799 11.3181 11.5671 12.6778 13.2538 13.5301 14.2181
14.4049 15.7704 16.2902 16.6105 33.9647 35.1499 36.7272 37.6011
6.9744 7.7800 11.3179 11.5669 12.6777 13.2537 13.5300 14.2183
14.4051 15.7707 16.2905 16.6106 33.9646 35.1500 36.7272 37.6012
k = 0.1875 0.3125 0.0625 ( 152 PWs) bands (ev):
8.0238 8.9276 11.1744 11.5495 13.0280 13.2372 13.7502 14.0192
14.1912 16.0453 16.3838 16.8490 31.1771 32.5566 34.9136 35.9058
8.0237 8.9277 11.1743 11.5494 13.0279 13.2371 13.7501 14.0194
14.1914 16.0455 16.3840 16.8492 31.1771 32.5567 34.9136 35.9059
k = 0.3125 0.0625 0.1875 ( 152 PWs) bands (ev):
8.0238 8.9276 11.1744 11.5495 13.0280 13.2372 13.7502 14.0192
14.1912 16.0453 16.3838 16.8490 31.1771 32.5566 34.9136 35.9058
8.0237 8.9277 11.1743 11.5494 13.0279 13.2371 13.7501 14.0194
14.1914 16.0455 16.3840 16.8491 31.1771 32.5567 34.9136 35.9059
k = 0.1875 0.4375 0.0625 ( 153 PWs) bands (ev):
9.1041 10.3061 11.1874 11.5426 12.8522 13.6985 13.7935 14.1434
14.4649 15.8365 16.9222 17.3636 28.6266 30.1620 32.6051 33.8030
9.1040 10.3062 11.1873 11.5425 12.8521 13.6983 13.7937 14.1436
14.4648 15.8367 16.9225 17.3638 28.6265 30.1621 32.6051 33.8030
k = 0.4375 0.0625 0.1875 ( 153 PWs) bands (ev):
9.1041 10.3061 11.1874 11.5426 12.8522 13.6985 13.7935 14.1434
14.4649 15.8365 16.9223 17.3637 28.6266 30.1620 32.6051 33.8030
9.1040 10.3062 11.1873 11.5425 12.8521 13.6983 13.7937 14.1436
14.4648 15.8367 16.9225 17.3638 28.6265 30.1621 32.6051 33.8030
the Fermi energy is 14.6622 ev
the Fermi energy is 14.6623 ev
! total energy = -55.69968434 Ry
Harris-Foulkes estimate = -55.69968370 Ry
estimated scf accuracy < 7.6E-10 Ry
Harris-Foulkes estimate = -55.69968369 Ry
estimated scf accuracy < 1.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 8.92935697 Ry
hartree contribution = 6.13358532 Ry
xc contribution = -26.12190369 Ry
one-electron contribution = 8.92935444 Ry
hartree contribution = 6.13364617 Ry
xc contribution = -26.12196130 Ry
ewald contribution = -44.64461207 Ry
smearing contrib. (-TS) = 0.00388912 Ry
smearing contrib. (-TS) = 0.00388842 Ry
total magnetization = 3.18 0.00 -0.00 Bohr mag/cell
absolute magnetization = 3.18 Bohr mag/cell
@ -525,55 +518,55 @@
Writing output data file fe.save
init_run : 0.44s CPU 0.45s WALL ( 1 calls)
electrons : 3.52s CPU 3.62s WALL ( 1 calls)
init_run : 0.17s CPU 0.21s WALL ( 1 calls)
electrons : 2.13s CPU 2.34s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.08s CPU 0.08s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
wfcinit : 0.04s CPU 0.05s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 2.54s CPU 2.62s WALL ( 11 calls)
sum_band : 0.68s CPU 0.69s WALL ( 11 calls)
v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls)
newd : 0.19s CPU 0.20s WALL ( 12 calls)
mix_rho : 0.02s CPU 0.03s WALL ( 11 calls)
c_bands : 1.69s CPU 1.85s WALL ( 11 calls)
sum_band : 0.33s CPU 0.37s WALL ( 11 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls)
newd : 0.07s CPU 0.06s WALL ( 12 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.03s WALL ( 506 calls)
cegterg : 2.47s CPU 2.55s WALL ( 242 calls)
init_us_2 : 0.01s CPU 0.01s WALL ( 506 calls)
cegterg : 1.66s CPU 1.80s WALL ( 242 calls)
Called by sum_band:
sum_band:bec : 0.01s CPU 0.01s WALL ( 242 calls)
addusdens : 0.25s CPU 0.26s WALL ( 11 calls)
sum_band:bec : 0.02s CPU 0.02s WALL ( 242 calls)
addusdens : 0.14s CPU 0.15s WALL ( 11 calls)
Called by *egterg:
h_psi : 1.58s CPU 1.64s WALL ( 871 calls)
s_psi : 0.06s CPU 0.09s WALL ( 871 calls)
g_psi : 0.00s CPU 0.01s WALL ( 607 calls)
cdiaghg : 0.39s CPU 0.39s WALL ( 849 calls)
h_psi : 0.79s CPU 0.82s WALL ( 872 calls)
s_psi : 0.10s CPU 0.06s WALL ( 872 calls)
g_psi : 0.01s CPU 0.00s WALL ( 608 calls)
cdiaghg : 0.54s CPU 0.60s WALL ( 850 calls)
Called by h_psi:
h_psi:pot : 1.57s CPU 1.63s WALL ( 871 calls)
h_psi:calbec : 0.10s CPU 0.10s WALL ( 871 calls)
vloc_psi : 1.43s CPU 1.44s WALL ( 871 calls)
add_vuspsi : 0.04s CPU 0.09s WALL ( 871 calls)
h_psi:pot : 0.79s CPU 0.82s WALL ( 872 calls)
h_psi:calbec : 0.09s CPU 0.07s WALL ( 872 calls)
vloc_psi : 0.64s CPU 0.68s WALL ( 872 calls)
add_vuspsi : 0.06s CPU 0.07s WALL ( 872 calls)
General routines
calbec : 0.15s CPU 0.13s WALL ( 1113 calls)
fft : 0.09s CPU 0.09s WALL ( 374 calls)
calbec : 0.12s CPU 0.09s WALL ( 1114 calls)
fft : 0.05s CPU 0.05s WALL ( 374 calls)
ffts : 0.00s CPU 0.00s WALL ( 92 calls)
fftw : 1.30s CPU 1.30s WALL ( 46604 calls)
interpolate : 0.03s CPU 0.03s WALL ( 92 calls)
fftw : 0.53s CPU 0.58s WALL ( 46364 calls)
interpolate : 0.01s CPU 0.01s WALL ( 92 calls)
davcio : 0.00s CPU 0.00s WALL ( 22 calls)
Parallel routines
fft_scatter : 0.11s CPU 0.10s WALL ( 47070 calls)
fft_scatter : 0.23s CPU 0.26s WALL ( 46830 calls)
PWSCF : 4.06s CPU 4.18s WALL
PWSCF : 2.48s CPU 2.73s WALL
This run was terminated on: 13: 7:43 21Sep2016
This run was terminated on: 15: 8:40 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

1363
PW/examples/example06/reference/fe.total.out
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115
PW/examples/example06/reference/ni.band.out
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@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 13: 9: 4
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 9:41
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -34,7 +23,7 @@
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
/home/pietro/trunk/espresso/tempdir/ni.save/
/home/pietro/espresso-svn/tempdir/ni.save/
file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
@ -44,9 +33,11 @@
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 105 34 13 1399 266 70
Max 106 35 14 1402 267 71
Sum 421 139 55 5601 1067 283
@ -79,7 +70,7 @@
PseudoPot. # 1 for Ni read from file:
/home/pietro/trunk/espresso/pseudo//Ni.pbe-nd-rrkjus.UPF
/home/pietro/espresso-svn/pseudo/Ni.pbe-nd-rrkjus.UPF
MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
@ -140,23 +131,25 @@
Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 4.28Mb
Estimated max dynamical RAM per process > 1.17Mb
Estimated total allocated dynamical RAM > 4.66Mb
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000016 0.000000
The potential is recalculated from file :
/home/pietro/trunk/espresso/tempdir/ni.save/charge-density.dat
/home/pietro/espresso-svn/tempdir/ni.save/charge-density.dat
Starting wfc are 12 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-08, avg # of iterations = 8.4
ethr = 1.00E-08, avg # of iterations = 8.5
total cpu time spent up to now is 1.8 secs
total cpu time spent up to now is 1.6 secs
End of band structure calculation
@ -178,15 +171,15 @@
k = 0.0000 0.0000 0.4000 ( 133 PWs) bands (ev):
8.2799 8.3241 12.3641 13.1018 13.7081 13.7081 13.8314 14.4099
8.2799 8.3241 12.3641 13.1018 13.7082 13.7082 13.8314 14.4099
k = 0.0000 0.0000 0.5000 ( 133 PWs) bands (ev):
9.2681 9.2810 12.0563 12.7697 13.7558 14.0244 14.0244 14.2770
9.2681 9.2810 12.0563 12.7697 13.7558 14.0244 14.0244 14.2771
k = 0.0000 0.0000 0.6000 ( 133 PWs) bands (ev):
10.1075 10.1821 11.7569 12.4477 14.0366 14.3701 14.3701 14.4394
10.1075 10.1821 11.7569 12.4477 14.0367 14.3701 14.3701 14.4394
k = 0.0000 0.0000 0.7000 ( 129 PWs) bands (ev):
@ -194,15 +187,15 @@
k = 0.0000 0.0000 0.8000 ( 129 PWs) bands (ev):
10.6628 10.9709 11.2892 11.9468 15.0082 15.0082 15.1312 15.7953
10.6628 10.9709 11.2893 11.9468 15.0082 15.0082 15.1313 15.7954
k = 0.0000 0.0000 0.9000 ( 129 PWs) bands (ev):
10.6484 11.0003 11.1600 11.8087 15.1894 15.2118 15.2118 15.8557
10.6485 11.0003 11.1600 11.8087 15.1894 15.2118 15.2118 15.8557
k = 0.0000 0.0000 1.0000 ( 126 PWs) bands (ev):
10.6325 10.9961 11.1160 11.7617 15.2095 15.2846 15.2846 15.8766
10.6325 10.9961 11.1160 11.7617 15.2095 15.2847 15.2847 15.8766
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
@ -210,43 +203,43 @@
k = 0.0000 0.1000 0.1000 ( 137 PWs) bands (ev):
6.4711 6.5261 13.0038 13.1450 13.1617 13.7930 13.9473 13.9618
6.4711 6.5261 13.0039 13.1451 13.1617 13.7930 13.9473 13.9618
k = 0.0000 0.2000 0.2000 ( 141 PWs) bands (ev):
7.2771 7.3296 12.7956 13.3155 13.3165 13.5586 14.0974 14.1282
7.2771 7.3296 12.7956 13.3155 13.3165 13.5587 14.0974 14.1282
k = 0.0000 0.3000 0.3000 ( 141 PWs) bands (ev):
8.5258 8.5629 12.5522 13.2807 13.3358 13.5798 14.0184 14.0502
8.5258 8.5629 12.5522 13.2807 13.3358 13.5798 14.0185 14.0502
k = 0.0000 0.4000 0.4000 ( 137 PWs) bands (ev):
10.0065 10.0314 12.3831 13.0766 13.1171 13.7549 13.9041 13.9059
10.0065 10.0314 12.3831 13.0766 13.1171 13.7549 13.9042 13.9059
k = 0.0000 0.5000 0.5000 ( 138 PWs) bands (ev):
11.2280 11.4227 12.3832 12.7309 13.0473 13.2892 13.9230 14.2527
11.2280 11.4227 12.3832 12.7309 13.0473 13.2893 13.9230 14.2527
k = 0.0000 0.6000 0.6000 ( 136 PWs) bands (ev):
11.7636 12.2167 12.2709 12.6177 12.7244 13.2624 14.0968 14.5884
11.7636 12.2167 12.2709 12.6178 12.7245 13.2624 14.0968 14.5884
k = 0.0000 0.7000 0.7000 ( 132 PWs) bands (ev):
11.5931 11.8607 12.1110 12.3391 13.1164 13.7574 14.4061 14.8789
11.5931 11.8607 12.1110 12.3392 13.1164 13.7574 14.4061 14.8789
k = 0.0000 0.8000 0.8000 ( 134 PWs) bands (ev):
11.1505 11.4914 11.5573 12.1019 13.8648 14.5312 14.7765 15.1003
11.1506 11.4914 11.5573 12.1019 13.8648 14.5312 14.7765 15.1003
k = 0.0000 0.9000 0.9000 ( 130 PWs) bands (ev):
10.7771 11.1478 11.2146 11.8569 14.7538 15.0868 15.2380 15.5154
10.7771 11.1478 11.2146 11.8570 14.7538 15.0868 15.2380 15.5154
k = 0.0000 1.0000 1.0000 ( 126 PWs) bands (ev):
10.6325 10.9961 11.1160 11.7617 15.2095 15.2846 15.2846 15.8766
10.6325 10.9961 11.1160 11.7617 15.2095 15.2847 15.2847 15.8766
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
@ -254,7 +247,7 @@
k = 0.1000 0.1000 0.1000 ( 135 PWs) bands (ev):
6.6080 6.6627 12.9784 13.1770 13.1770 13.7618 13.9785 13.9785
6.6080 6.6627 12.9784 13.1771 13.1771 13.7618 13.9785 13.9785
k = 0.2000 0.2000 0.2000 ( 138 PWs) bands (ev):
@ -262,11 +255,11 @@
k = 0.3000 0.3000 0.3000 ( 144 PWs) bands (ev):
9.3707 9.4154 12.8838 13.3007 13.3007 13.4544 14.0111 14.0111
9.3707 9.4154 12.8839 13.3007 13.3007 13.4544 14.0111 14.0111
k = 0.4000 0.4000 0.4000 ( 144 PWs) bands (ev):
10.3085 10.6353 13.1696 13.1696 13.8416 13.8416 14.1475 14.3165
10.3085 10.6353 13.1696 13.1696 13.8417 13.8417 14.1475 14.3165
k = 0.5000 0.5000 0.5000 ( 138 PWs) bands (ev):
@ -274,51 +267,51 @@
Writing output data file ni.save
init_run : 0.66s CPU 0.68s WALL ( 1 calls)
electrons : 0.51s CPU 0.51s WALL ( 1 calls)
init_run : 0.23s CPU 0.29s WALL ( 1 calls)
electrons : 0.31s CPU 0.36s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.51s CPU 0.51s WALL ( 1 calls)
v_of_rho : 0.04s CPU 0.05s WALL ( 1 calls)
newd : 0.03s CPU 0.04s WALL ( 1 calls)
c_bands : 0.31s CPU 0.35s WALL ( 1 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
newd : 0.01s CPU 0.01s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
cegterg : 0.42s CPU 0.43s WALL ( 28 calls)
cegterg : 0.26s CPU 0.30s WALL ( 28 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.41s CPU 0.35s WALL ( 292 calls)
s_psi : 0.01s CPU 0.02s WALL ( 292 calls)
g_psi : 0.00s CPU 0.00s WALL ( 236 calls)
cdiaghg : 0.02s CPU 0.04s WALL ( 264 calls)
h_psi : 0.16s CPU 0.20s WALL ( 295 calls)
s_psi : 0.02s CPU 0.02s WALL ( 295 calls)
g_psi : 0.00s CPU 0.00s WALL ( 239 calls)
cdiaghg : 0.06s CPU 0.07s WALL ( 267 calls)
Called by h_psi:
h_psi:pot : 0.40s CPU 0.34s WALL ( 292 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 292 calls)
vloc_psi : 0.36s CPU 0.31s WALL ( 292 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 292 calls)
h_psi:pot : 0.16s CPU 0.19s WALL ( 295 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 295 calls)
vloc_psi : 0.13s CPU 0.16s WALL ( 295 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 295 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 292 calls)
fft : 0.02s CPU 0.01s WALL ( 31 calls)
calbec : 0.01s CPU 0.01s WALL ( 295 calls)
fft : 0.00s CPU 0.00s WALL ( 31 calls)
ffts : 0.00s CPU 0.00s WALL ( 4 calls)
fftw : 0.29s CPU 0.23s WALL ( 8112 calls)
fftw : 0.08s CPU 0.11s WALL ( 8200 calls)
interpolate : 0.00s CPU 0.00s WALL ( 4 calls)
davcio : 0.00s CPU 0.00s WALL ( 28 calls)
Parallel routines
fft_scatter : 0.02s CPU 0.02s WALL ( 8147 calls)
fft_scatter : 0.05s CPU 0.05s WALL ( 8235 calls)
PWSCF : 1.76s CPU 1.81s WALL
PWSCF : 1.48s CPU 1.72s WALL
This run was terminated on: 13: 9: 6 21Sep2016
This run was terminated on: 15: 9:43 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

173
PW/examples/example06/reference/ni.scf.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.beta (svn rev. 12992:12993) starts on 21Sep2016 at 13: 8:41
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 9:24
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,19 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__XSD
BLAS LIBS :
LAPACK LIBS : $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
@ -40,9 +29,11 @@
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 105 34 13 1399 266 64
Max 106 35 14 1402 267 65
Sum 421 139 55 5601 1067 259
@ -78,7 +69,7 @@
PseudoPot. # 1 for Ni read from file:
/home/pietro/trunk/espresso/pseudo/Ni.pbe-nd-rrkjus.UPF
/home/pietro/espresso-svn/pseudo/Ni.pbe-nd-rrkjus.UPF
MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
@ -112,7 +103,9 @@
Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 21.75Mb
Estimated max dynamical RAM per process > 5.59Mb
Estimated total allocated dynamical RAM > 22.34Mb
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
@ -132,9 +125,9 @@
==============================================================================
Starting wfc are 12 randomized atomic wfcs + 6 random wfc
total cpu time spent up to now is 1.3 secs
total cpu time spent up to now is 1.0 secs
per-process dynamical memory: 23.4 Mb
per-process dynamical memory: 11.9 Mb
Self-consistent Calculation
@ -142,59 +135,59 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
total cpu time spent up to now is 4.5 secs
total cpu time spent up to now is 3.6 secs
total energy = -85.73608188 Ry
Harris-Foulkes estimate = -85.96920268 Ry
estimated scf accuracy < 0.31547075 Ry
total energy = -85.73608820 Ry
Harris-Foulkes estimate = -85.96920259 Ry
estimated scf accuracy < 0.31546347 Ry
total magnetization = 0.82 0.00 0.00 Bohr mag/cell
total magnetization = 0.82 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.83 Bohr mag/cell
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.15E-03, avg # of iterations = 2.0
total cpu time spent up to now is 6.7 secs
total cpu time spent up to now is 5.3 secs
total energy = -85.80772257 Ry
Harris-Foulkes estimate = -86.01663073 Ry
estimated scf accuracy < 0.46844679 Ry
total energy = -85.80772532 Ry
Harris-Foulkes estimate = -86.01662469 Ry
estimated scf accuracy < 0.46842544 Ry
total magnetization = 0.49 -0.00 0.00 Bohr mag/cell
total magnetization = 0.49 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.54 Bohr mag/cell
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.15E-03, avg # of iterations = 1.2
total cpu time spent up to now is 8.5 secs
total cpu time spent up to now is 6.5 secs
total energy = -85.89157001 Ry
Harris-Foulkes estimate = -85.89108533 Ry
estimated scf accuracy < 0.00020214 Ry
total energy = -85.89156984 Ry
Harris-Foulkes estimate = -85.89108518 Ry
estimated scf accuracy < 0.00020217 Ry
total magnetization = 0.62 -0.00 0.00 Bohr mag/cell
total magnetization = 0.62 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.69 Bohr mag/cell
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.02E-06, avg # of iterations = 3.5
total cpu time spent up to now is 11.7 secs
total cpu time spent up to now is 9.2 secs
total energy = -85.89206557 Ry
Harris-Foulkes estimate = -85.89205215 Ry
estimated scf accuracy < 0.00004283 Ry
Harris-Foulkes estimate = -85.89205216 Ry
estimated scf accuracy < 0.00004287 Ry
total magnetization = 0.62 -0.00 0.00 Bohr mag/cell
total magnetization = 0.62 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.71 Bohr mag/cell
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.28E-07, avg # of iterations = 1.0
ethr = 4.29E-07, avg # of iterations = 1.0
total cpu time spent up to now is 13.4 secs
total cpu time spent up to now is 10.3 secs
total energy = -85.89206966 Ry
Harris-Foulkes estimate = -85.89206738 Ry
@ -207,68 +200,68 @@
Davidson diagonalization with overlap
ethr = 9.24E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.3 secs
total cpu time spent up to now is 11.7 secs
total energy = -85.89207377 Ry
Harris-Foulkes estimate = -85.89207302 Ry
estimated scf accuracy < 0.00000026 Ry
total magnetization = 0.61 0.00 -0.00 Bohr mag/cell
total magnetization = 0.61 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.71 Bohr mag/cell
iteration # 7 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.55E-09, avg # of iterations = 2.0
ethr = 2.56E-09, avg # of iterations = 2.0
total cpu time spent up to now is 17.2 secs
total cpu time spent up to now is 13.0 secs
total energy = -85.89207377 Ry
Harris-Foulkes estimate = -85.89207378 Ry
estimated scf accuracy < 0.00000022 Ry
total magnetization = 0.61 0.00 -0.00 Bohr mag/cell
total magnetization = 0.61 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.71 Bohr mag/cell
iteration # 8 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.19E-09, avg # of iterations = 1.8
ethr = 2.18E-09, avg # of iterations = 1.8
total cpu time spent up to now is 19.1 secs
total cpu time spent up to now is 14.4 secs
total energy = -85.89207381 Ry
Harris-Foulkes estimate = -85.89207381 Ry
estimated scf accuracy < 0.00000008 Ry
total magnetization = 0.61 -0.00 -0.00 Bohr mag/cell
total magnetization = 0.61 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.71 Bohr mag/cell
iteration # 9 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.88E-10, avg # of iterations = 1.0
ethr = 7.68E-10, avg # of iterations = 1.0
total cpu time spent up to now is 20.8 secs
total cpu time spent up to now is 15.6 secs
total energy = -85.89207382 Ry
Harris-Foulkes estimate = -85.89207382 Ry
estimated scf accuracy < 0.00000001 Ry
total magnetization = 0.61 0.00 -0.00 Bohr mag/cell
total magnetization = 0.61 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.71 Bohr mag/cell
iteration # 10 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.13E-10, avg # of iterations = 1.0
ethr = 1.09E-10, avg # of iterations = 1.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.685468
magnetization : 0.654991 -0.000000 0.000000
magnetization/charge: 0.075412 -0.000000 0.000000
magnetization : 0.654991 -0.000000 -0.000000
magnetization/charge: 0.075412 -0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 0.654991 90.000000 -0.000000
==============================================================================
total cpu time spent up to now is 22.4 secs
total cpu time spent up to now is 16.8 secs
End of self-consistent calculation
@ -278,72 +271,72 @@
! total energy = -85.89207382 Ry
Harris-Foulkes estimate = -85.89207382 Ry
estimated scf accuracy < 4.0E-09 Ry
estimated scf accuracy < 3.8E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.62383618 Ry
hartree contribution = 14.40930853 Ry
xc contribution = -30.17111384 Ry
one-electron contribution = 0.62383101 Ry
hartree contribution = 14.40931615 Ry
xc contribution = -30.17111628 Ry
ewald contribution = -70.75404435 Ry
smearing contrib. (-TS) = -0.00006033 Ry
smearing contrib. (-TS) = -0.00006034 Ry
total magnetization = 0.61 -0.00 0.00 Bohr mag/cell
total magnetization = 0.61 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.71 Bohr mag/cell
convergence has been achieved in 10 iterations
Writing output data file ni.save
init_run : 1.24s CPU 1.29s WALL ( 1 calls)
electrons : 20.64s CPU 21.09s WALL ( 1 calls)
init_run : 0.60s CPU 0.87s WALL ( 1 calls)
electrons : 14.02s CPU 15.80s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.55s CPU 0.57s WALL ( 1 calls)
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
wfcinit : 0.34s CPU 0.43s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 16.96s CPU 17.33s WALL ( 10 calls)
sum_band : 3.00s CPU 3.09s WALL ( 10 calls)
v_of_rho : 0.41s CPU 0.40s WALL ( 11 calls)
newd : 0.29s CPU 0.30s WALL ( 11 calls)
mix_rho : 0.04s CPU 0.03s WALL ( 10 calls)
c_bands : 12.15s CPU 13.55s WALL ( 10 calls)
sum_band : 1.60s CPU 1.95s WALL ( 10 calls)
v_of_rho : 0.16s CPU 0.18s WALL ( 11 calls)
newd : 0.11s CPU 0.13s WALL ( 11 calls)
mix_rho : 0.02s CPU 0.01s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.18s CPU 0.18s WALL ( 3024 calls)
cegterg : 16.59s CPU 16.94s WALL ( 1440 calls)
init_us_2 : 0.08s CPU 0.09s WALL ( 3024 calls)
cegterg : 11.90s CPU 13.27s WALL ( 1440 calls)
Called by sum_band:
sum_band:bec : 0.04s CPU 0.08s WALL ( 1440 calls)
addusdens : 0.39s CPU 0.40s WALL ( 10 calls)
sum_band:bec : 0.14s CPU 0.16s WALL ( 1440 calls)
addusdens : 0.25s CPU 0.28s WALL ( 10 calls)
Called by *egterg:
h_psi : 10.51s CPU 10.82s WALL ( 4394 calls)
s_psi : 0.50s CPU 0.55s WALL ( 4394 calls)
g_psi : 0.03s CPU 0.05s WALL ( 2810 calls)
cdiaghg : 2.58s CPU 2.57s WALL ( 4250 calls)
h_psi : 5.44s CPU 6.18s WALL ( 4385 calls)
s_psi : 0.35s CPU 0.45s WALL ( 4385 calls)
g_psi : 0.02s CPU 0.02s WALL ( 2801 calls)
cdiaghg : 4.02s CPU 4.42s WALL ( 4241 calls)
Called by h_psi:
h_psi:pot : 10.44s CPU 10.77s WALL ( 4394 calls)
h_psi:calbec : 0.54s CPU 0.59s WALL ( 4394 calls)
vloc_psi : 9.41s CPU 9.60s WALL ( 4394 calls)
add_vuspsi : 0.49s CPU 0.57s WALL ( 4394 calls)
h_psi:pot : 5.42s CPU 6.15s WALL ( 4385 calls)
h_psi:calbec : 0.41s CPU 0.45s WALL ( 4385 calls)
vloc_psi : 4.54s CPU 5.18s WALL ( 4385 calls)
add_vuspsi : 0.47s CPU 0.50s WALL ( 4385 calls)
General routines
calbec : 0.76s CPU 0.81s WALL ( 5834 calls)
fft : 0.19s CPU 0.21s WALL ( 517 calls)
calbec : 0.53s CPU 0.62s WALL ( 5825 calls)
fft : 0.08s CPU 0.12s WALL ( 517 calls)
ffts : 0.00s CPU 0.00s WALL ( 84 calls)
fftw : 8.68s CPU 8.68s WALL ( 307208 calls)
interpolate : 0.02s CPU 0.04s WALL ( 84 calls)
davcio : 0.00s CPU 0.01s WALL ( 144 calls)
fftw : 3.74s CPU 4.48s WALL ( 307168 calls)
interpolate : 0.01s CPU 0.01s WALL ( 84 calls)
davcio : 0.00s CPU 0.00s WALL ( 144 calls)
Parallel routines
fft_scatter : 0.56s CPU 0.62s WALL ( 307809 calls)
fft_scatter : 1.66s CPU 2.14s WALL ( 307769 calls)
PWSCF : 22.08s CPU 22.58s WALL
PWSCF : 15.01s CPU 17.14s WALL
This run was terminated on: 13: 9: 4 21Sep2016
This run was terminated on: 15: 9:41 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.

1843
PW/examples/example06/reference/o2.relax.out
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PW/examples/example06/run_xml_example
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