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Makefiles and examples updated 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1169 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2004-08-25 09:54:04 +00:00
parent 6b5f2bd3c8
commit d06f20ea1b
9 changed files with 748 additions and 365 deletions
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1
D3/Makefile
View File

@ -232,7 +232,6 @@ PWOBJS = \
../PW/cinitcgg.o \
../PW/close_files.o \
../PW/compute_dip.o \
../PW/constraints_module.o \
../PW/coset.o \
../PW/cryst_to_car.o \
../PW/cubicsym.o \

4
Doc/ChangeLog
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@ -1,3 +1,7 @@
25 Aug 2004 Fixed some errors in constrained dynamics. "Fixed atoms" and
explicit constraints are now compatible when they do not involve
the same atoms. (CS) Makefiles, examples 10-11 updated (PG)
24 Aug 2004 Fixed a bug in the way the prefix.dat file was written.
Cleanup of debug code (C.S.)
Examples 1-7 updated (PG)

1
PP/Makefile
View File

@ -175,6 +175,7 @@ PWOBJS = \
../PW/noncol.o \
../PW/ortho.o \
../PW/orthoatwfc.o \
../PW/output_tau.o \
../PW/para.o \
../PW/paw.o \
../PW/potinit.o \

1
PWCOND/Makefile
View File

@ -109,7 +109,6 @@ PWOBJS = \
../PW/checksym.o \
../PW/cinitcgg.o \
../PW/compute_dip.o \
../PW/constraints_module.o \
../PW/coset.o \
../PW/cryst_to_car.o \
../PW/cubicsym.o \

134
examples/example10/reference/BP.out
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@ -1,12 +1,12 @@
Program PWSCF v.2.0 starts ...
Today is 3Feb2004 at 11:49:56
Program PWSCF v.2.1 starts ...
Today is 25Aug2004 at 11:55: 7
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndim = 2000 nbrx = 8 nqfm = 8
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
bravais-lattice index = 1
@ -47,7 +47,7 @@
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
1.000 1.000
PSEUDO 2 is Ti (US) zval = 12.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
@ -60,7 +60,7 @@
l(5) = 2
l(6) = 2
Q(r) pseudized with 5 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
1.000 1.000
PSEUDO 3 is O (US) zval = 6.0 lmax= 1 lloc= 0
Version 0 0 0 of US pseudo code
@ -91,27 +91,27 @@
number of k points= 21
cart. coord. in units 2pi/a_0
k( 1) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0238095
k( 2) = ( 0.1250000 0.1250000 -0.3333333), wk = 0.0238095
k( 3) = ( 0.1250000 0.1250000 -0.1666667), wk = 0.0238095
k( 4) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0238095
k( 5) = ( 0.1250000 0.1250000 0.1666667), wk = 0.0238095
k( 6) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0238095
k( 7) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0238095
k( 8) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0476190
k( 9) = ( 0.1250000 0.3750000 -0.3333333), wk = 0.0476190
k( 10) = ( 0.1250000 0.3750000 -0.1666667), wk = 0.0476190
k( 11) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0476190
k( 12) = ( 0.1250000 0.3750000 0.1666667), wk = 0.0476190
k( 13) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0476190
k( 14) = ( 0.1250000 0.3750000 0.5000000), wk = 0.0476190
k( 15) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0238095
k( 16) = ( 0.3750000 0.3750000 -0.3333333), wk = 0.0238095
k( 17) = ( 0.3750000 0.3750000 -0.1666667), wk = 0.0238095
k( 18) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0238095
k( 19) = ( 0.3750000 0.3750000 0.1666667), wk = 0.0238095
k( 20) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0238095
k( 21) = ( 0.3750000 0.3750000 0.5000000), wk = 0.0238095
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
k( 4) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0714286
k( 5) = ( 0.1250000 0.1250000 0.1666667), wk = 0.0714286
k( 6) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0714286
k( 7) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0714286
k( 8) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.1428571
k( 9) = ( 0.1250000 0.3750000 -0.3333333), wk = 0.1428571
k( 10) = ( 0.1250000 0.3750000 -0.1666667), wk = 0.1428571
k( 11) = ( 0.1250000 0.3750000 0.0000000), wk = 0.1428571
k( 12) = ( 0.1250000 0.3750000 0.1666667), wk = 0.1428571
k( 13) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1428571
k( 14) = ( 0.1250000 0.3750000 0.5000000), wk = 0.1428571
k( 15) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0714286
k( 16) = ( 0.3750000 0.3750000 -0.3333333), wk = 0.0714286
k( 17) = ( 0.3750000 0.3750000 -0.1666667), wk = 0.0714286
k( 18) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0714286
k( 19) = ( 0.3750000 0.3750000 0.1666667), wk = 0.0714286
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)
@ -121,12 +121,16 @@
The initial potential is read from file pwscf.pot
Starting wfc are atomic
total cpu time spent up to now is 9.81 secs
total cpu time spent up to now is 10.84 secs
Band Structure Calculation
Davidson diagonalization (with overlap)
ethr = 2.27E-08, avg # of iterations = 9.2
total cpu time spent up to now is 45.97 secs
End of band structure calculation
k = 0.1250 0.1250-0.5000 band energies (ev):
-45.0397 -21.6917 -21.6262 -21.6259 -6.1088 -5.4016 -5.3411 -4.3731
@ -171,7 +175,7 @@
k = 0.1250 0.3750-0.5000 band energies (ev):
-45.0385 -21.6886 -21.6779 -21.6240 -5.9694 -5.2534 -5.2018 -4.3353
-45.0385 -21.6886 -21.6779 -21.6240 -5.9694 -5.2534 -5.2018 -4.3352
-4.2806 -4.2424 -4.1756 -3.9782 3.2268 6.3078 6.6176 6.8798
7.1927 8.4571 8.9954 9.3020 9.4520 10.5720
@ -185,7 +189,7 @@
-45.0398 -21.6813 -21.6338 -21.6264 -6.1466 -5.4257 -5.3646 -4.3596
-4.3051 -4.2797 -4.1939 -4.1064 3.5996 6.5889 7.0083 7.4756
8.0900 8.5313 8.9542 9.7619 9.8093 10.4448
8.0899 8.5313 8.9542 9.7619 9.8093 10.4448
k = 0.1250 0.3750 0.0000 band energies (ev):
@ -197,7 +201,7 @@
-45.0398 -21.6813 -21.6338 -21.6264 -6.1466 -5.4257 -5.3646 -4.3596
-4.3051 -4.2797 -4.1939 -4.1064 3.5996 6.5889 7.0083 7.4756
8.0900 8.5313 8.9542 9.7619 9.8093 10.4448
8.0899 8.5313 8.9542 9.7619 9.8093 10.4448
k = 0.1250 0.3750 0.3333 band energies (ev):
@ -207,7 +211,7 @@
k = 0.1250 0.3750 0.5000 band energies (ev):
-45.0385 -21.6886 -21.6779 -21.6240 -5.9694 -5.2534 -5.2018 -4.3353
-45.0385 -21.6886 -21.6779 -21.6240 -5.9694 -5.2534 -5.2018 -4.3352
-4.2806 -4.2424 -4.1756 -3.9782 3.2268 6.3078 6.6176 6.8798
7.1927 8.4571 8.9954 9.3020 9.4520 10.5720
@ -233,7 +237,7 @@
-45.0389 -21.6794 -21.6785 -21.6125 -6.0639 -5.2667 -5.1937 -4.3407
-4.3287 -4.3225 -4.1995 -4.0310 3.1945 6.5555 6.6510 7.8811
7.9843 8.0306 8.3888 9.1582 10.0288 10.4484
7.9842 8.0306 8.3888 9.1582 10.0288 10.4484
k = 0.3750 0.3750 0.1667 band energies (ev):
@ -343,45 +347,45 @@
Writing file pwscf.pun for program phonon
Writing file pwscf.save for program phonon
PWSCF : 49.90s CPU time
PWSCF : 53.66s CPU time
init_run : 9.58s CPU
electrons : 36.88s CPU
init_run : 10.54s CPU
electrons : 40.36s CPU
electrons : 36.88s CPU
c_bands : 31.48s CPU
sum_band : 3.11s CPU
newd : 0.55s CPU
electrons : 40.36s CPU
c_bands : 35.13s CPU
sum_band : 2.43s CPU
newd : 0.56s CPU
c_bands : 31.48s CPU
init_us_2 : 0.70s CPU ( 99 calls, 0.007 s avg)
cegterg : 30.98s CPU ( 21 calls, 1.475 s avg)
c_bands : 35.13s CPU
init_us_2 : 0.73s CPU ( 99 calls, 0.007 s avg)
cegterg : 34.82s CPU ( 21 calls, 1.658 s avg)
sum_band : 3.11s CPU
sumbec : 0.00s CPU ( 21 calls, 0.000 s avg)
addusdens : 0.48s CPU
sum_band : 2.43s CPU
becsum : 0.01s CPU ( 21 calls, 0.000 s avg)
addusdens : 0.46s CPU
wfcrot : 4.99s CPU ( 21 calls, 0.238 s avg)
cegterg : 30.98s CPU ( 21 calls, 1.475 s avg)
h_psi : 26.73s CPU ( 235 calls, 0.114 s avg)
g_psi : 0.29s CPU ( 193 calls, 0.002 s avg)
overlap : 1.68s CPU ( 193 calls, 0.009 s avg)
cdiaghg : 2.11s CPU ( 214 calls, 0.010 s avg)
update : 1.48s CPU ( 193 calls, 0.008 s avg)
last : 1.27s CPU ( 59 calls, 0.021 s avg)
wfcrot : 5.95s CPU ( 21 calls, 0.283 s avg)
cegterg : 34.82s CPU ( 21 calls, 1.658 s avg)
h_psi : 30.45s CPU ( 235 calls, 0.130 s avg)
g_psi : 0.30s CPU ( 193 calls, 0.002 s avg)
overlap : 1.70s CPU ( 193 calls, 0.009 s avg)
cdiaghg : 2.03s CPU ( 214 calls, 0.009 s avg)
update : 2.06s CPU ( 193 calls, 0.011 s avg)
last : 1.33s CPU ( 59 calls, 0.023 s avg)
h_psi : 26.73s CPU ( 235 calls, 0.114 s avg)
init : 0.18s CPU ( 235 calls, 0.001 s avg)
firstfft : 10.96s CPU ( 4015 calls, 0.003 s avg)
secondfft : 11.06s CPU ( 4015 calls, 0.003 s avg)
add_vuspsi : 1.48s CPU ( 235 calls, 0.006 s avg)
s_psi : 1.60s CPU ( 235 calls, 0.007 s avg)
h_psi : 30.45s CPU ( 235 calls, 0.130 s avg)
init : 0.21s CPU ( 235 calls, 0.001 s avg)
firstfft : 13.00s CPU ( 4015 calls, 0.003 s avg)
secondfft : 12.73s CPU ( 4015 calls, 0.003 s avg)
add_vuspsi : 1.45s CPU ( 235 calls, 0.006 s avg)
s_psi : 1.58s CPU ( 235 calls, 0.007 s avg)
General routines
ccalbec : 1.47s CPU ( 292 calls, 0.005 s avg)
cft3 : 0.02s CPU ( 3 calls, 0.005 s avg)
cft3s : 21.97s CPU ( 8492 calls, 0.003 s avg)
davcio : 0.68s CPU ( 120 calls, 0.006 s avg)
General routines
ccalbec : 1.49s CPU ( 292 calls, 0.005 s avg)
cft3 : 0.02s CPU ( 3 calls, 0.007 s avg)
cft3s : 24.56s CPU ( 8492 calls, 0.003 s avg)
davcio : 0.17s CPU ( 120 calls, 0.001 s avg)

231
examples/example10/reference/chg.out
View File

@ -1,12 +1,12 @@
Program PWSCF v.2.0 starts ...
Today is 3Feb2004 at 11:48: 2
Program PWSCF v.2.1 starts ...
Today is 25Aug2004 at 11:53:28
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndim = 2000 nbrx = 8 nqfm = 8
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
bravais-lattice index = 1
@ -47,7 +47,7 @@
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
1.000 1.000
PSEUDO 2 is Ti (US) zval = 12.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
@ -60,7 +60,7 @@
l(5) = 2
l(6) = 2
Q(r) pseudized with 5 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
1.000 1.000
PSEUDO 3 is O (US) zval = 6.0 lmax= 1 lloc= 0
Version 0 0 0 of US pseudo code
@ -109,173 +109,170 @@
starting charge = 42.99817
Starting wfc are atomic
total cpu time spent up to now is 5.99 secs
total cpu time spent up to now is 6.48 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 ryd beta=0.30
Davidson diagonalization (with overlap)
ethr = 1.00E-02, avg # of iterations = 1.7
ethr = 1.00E-02, avg # of iterations = 1.2
total energy = -333.10049331 ryd
estimated scf accuracy < 1.20933811 ryd
total cpu time spent up to now is 11.23 secs
total cpu time spent up to now is 10.52 secs
total energy = -333.09783325 ryd
estimated scf accuracy < 1.21169927 ryd
iteration # 2 ecut= 30.00 ryd beta=0.30
Davidson diagonalization (with overlap)
ethr = 2.75E-03, avg # of iterations = 2.5
ethr = 2.75E-03, avg # of iterations = 2.3
total energy = -333.63658214 ryd
estimated scf accuracy < 0.18747891 ryd
total cpu time spent up to now is 16.91 secs
total cpu time spent up to now is 16.09 secs
total energy = -333.63499756 ryd
estimated scf accuracy < 0.18948003 ryd
iteration # 3 ecut= 30.00 ryd beta=0.30
Davidson diagonalization (with overlap)
ethr = 4.26E-04, avg # of iterations = 3.8
ethr = 4.31E-04, avg # of iterations = 2.2
total energy = -333.72424075 ryd
estimated scf accuracy < 0.03658911 ryd
total cpu time spent up to now is 22.78 secs
total cpu time spent up to now is 22.10 secs
total energy = -333.72353413 ryd
estimated scf accuracy < 0.03744761 ryd
iteration # 4 ecut= 30.00 ryd beta=0.30
Davidson diagonalization (with overlap)
ethr = 8.32E-05, avg # of iterations = 2.0
ethr = 8.51E-05, avg # of iterations = 3.0
total energy = -333.73765564 ryd
estimated scf accuracy < 0.00786209 ryd
total cpu time spent up to now is 28.77 secs
total cpu time spent up to now is 27.62 secs
total energy = -333.73762890 ryd
estimated scf accuracy < 0.00795481 ryd
iteration # 5 ecut= 30.00 ryd beta=0.30
Davidson diagonalization (with overlap)
ethr = 1.79E-05, avg # of iterations = 4.7
ethr = 1.81E-05, avg # of iterations = 3.3
total energy = -333.73660097 ryd
estimated scf accuracy < 0.00355280 ryd
total cpu time spent up to now is 35.27 secs
total cpu time spent up to now is 33.97 secs
total energy = -333.73651607 ryd
estimated scf accuracy < 0.00372294 ryd
iteration # 6 ecut= 30.00 ryd beta=0.30
Davidson diagonalization (with overlap)
ethr = 8.07E-06, avg # of iterations = 4.5
ethr = 8.46E-06, avg # of iterations = 3.3
total energy = -333.73910150 ryd
estimated scf accuracy < 0.00006746 ryd
total cpu time spent up to now is 41.51 secs
total cpu time spent up to now is 40.48 secs
total energy = -333.73909980 ryd
estimated scf accuracy < 0.00006896 ryd
iteration # 7 ecut= 30.00 ryd beta=0.30
Davidson diagonalization (with overlap)
ethr = 1.53E-07, avg # of iterations = 4.7
ethr = 1.57E-07, avg # of iterations = 4.0
total energy = -333.73904021 ryd
estimated scf accuracy < 0.00011115 ryd
total cpu time spent up to now is 48.42 secs
total cpu time spent up to now is 47.31 secs
total energy = -333.73904850 ryd
estimated scf accuracy < 0.00010241 ryd
iteration # 8 ecut= 30.00 ryd beta=0.30
Davidson diagonalization (with overlap)
ethr = 1.53E-07, avg # of iterations = 4.5
ethr = 1.57E-07, avg # of iterations = 3.0
total energy = -333.73911161 ryd
estimated scf accuracy < 0.00000119 ryd
total cpu time spent up to now is 54.43 secs
total cpu time spent up to now is 54.05 secs
total energy = -333.73910946 ryd
estimated scf accuracy < 0.00000377 ryd
iteration # 9 ecut= 30.00 ryd beta=0.30
Davidson diagonalization (with overlap)
ethr = 2.70E-09, avg # of iterations = 5.3
ethr = 8.57E-09, avg # of iterations = 3.7
total energy = -333.73911224 ryd
estimated scf accuracy < 0.00000035 ryd
total cpu time spent up to now is 60.60 secs
total cpu time spent up to now is 60.85 secs
total energy = -333.73911238 ryd
estimated scf accuracy < 0.00000018 ryd
iteration # 10 ecut= 30.00 ryd beta=0.30
Davidson diagonalization (with overlap)
ethr = 7.92E-10, avg # of iterations = 2.0
ethr = 4.18E-10, avg # of iterations = 3.2
total energy = -333.73911225 ryd
estimated scf accuracy < 0.00000031 ryd
total cpu time spent up to now is 67.17 secs
total cpu time spent up to now is 66.05 secs
total energy = -333.73911207 ryd
estimated scf accuracy < 0.00000055 ryd
iteration # 11 ecut= 30.00 ryd beta=0.30
Davidson diagonalization (with overlap)
ethr = 6.99E-10, avg # of iterations = 4.8
ethr = 4.18E-10, avg # of iterations = 3.0
total cpu time spent up to now is 73.49 secs
total energy = -333.73911247 ryd
estimated scf accuracy < 0.00000000 ryd
total cpu time spent up to now is 71.98 secs
estimated scf accuracy < 8.8E-09 ryd
iteration # 12 ecut= 30.00 ryd beta=0.30
Davidson diagonalization (with overlap)
ethr = 1.75E-12, avg # of iterations = 5.3
ethr = 1.99E-11, avg # of iterations = 3.0
total cpu time spent up to now is 79.35 secs
total energy = -333.73911247 ryd
estimated scf accuracy < 0.00000000 ryd
total cpu time spent up to now is 79.78 secs
estimated scf accuracy < 4.8E-10 ryd
iteration # 13 ecut= 30.00 ryd beta=0.30
Davidson diagonalization (with overlap)
ethr = 1.75E-12, avg # of iterations = 3.8
ethr = 1.10E-12, avg # of iterations = 3.0
total cpu time spent up to now is 85.70 secs
total energy = -333.73911247 ryd
estimated scf accuracy < 0.00000000 ryd
total cpu time spent up to now is 85.98 secs
estimated scf accuracy < 6.5E-11 ryd
iteration # 14 ecut= 30.00 ryd beta=0.30
Davidson diagonalization (with overlap)
ethr = 2.19E-13, avg # of iterations = 5.0
ethr = 1.48E-13, avg # of iterations = 2.8
total cpu time spent up to now is 91.36 secs
total energy = -333.73911247 ryd
estimated scf accuracy < 0.00000000 ryd
total cpu time spent up to now is 92.88 secs
estimated scf accuracy < 1.4E-11 ryd
iteration # 15 ecut= 30.00 ryd beta=0.30
Davidson diagonalization (with overlap)
ethr = 7.08E-14, avg # of iterations = 4.3
ethr = 3.24E-14, avg # of iterations = 3.0
total energy = -333.73911247 ryd
estimated scf accuracy < 0.00000000 ryd
total cpu time spent up to now is 97.61 secs
total cpu time spent up to now is 99.39 secs
iteration # 16 ecut= 30.00 ryd beta=0.30
Davidson diagonalization (with overlap)
ethr = 5.35E-15, avg # of iterations = 4.2
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 1102 PWs) bands (ev):
-45.0409 -21.6286 -21.6278 -21.6272 -6.5857 -5.5431 -5.5388 -4.3064
-4.3064 -4.2932 -4.1310 -4.1294 4.3480 7.0570 7.0579 7.7803
-4.3064 -4.2932 -4.1310 -4.1293 4.3480 7.0570 7.0579 7.7803
8.8840 8.8846 9.6357 9.6908 9.6921 9.8098 13.2794 13.2954
13.2958
k = 0.1250 0.1250 0.3750 ( 1115 PWs) bands (ev):
-45.0399 -21.6809 -21.6266 -21.6264 -6.1922 -5.4282 -5.3782 -4.3632
-4.3013 -4.2893 -4.2235 -4.1032 3.6473 6.5924 7.1095 7.5854
-4.3013 -4.2892 -4.2235 -4.1032 3.6473 6.5924 7.1095 7.5854
8.1777 8.4885 9.1074 9.6831 9.8348 10.5294 13.2136 14.3812
14.3908
k = 0.1250 0.3750 0.3750 ( 1103 PWs) bands (ev):
-45.0387 -21.6786 -21.6776 -21.6241 -5.9831 -5.3082 -5.2414 -4.3385
-4.2974 -4.2447 -4.1609 -4.0142 3.3024 6.5510 6.6068 6.9513
-45.0387 -21.6787 -21.6776 -21.6241 -5.9831 -5.3082 -5.2414 -4.3385
-4.2973 -4.2447 -4.1609 -4.0142 3.3024 6.5510 6.6068 6.9513
7.2593 8.3894 9.1677 9.2198 9.7173 10.4505 14.1860 14.3217
14.8325
k = 0.3750 0.3750 0.3750 ( 1106 PWs) bands (ev):
-45.0376 -21.6767 -21.6762 -21.6756 -5.5987 -5.4335 -5.4300 -4.2563
-4.2561 -3.9763 -3.9116 -3.9110 3.9094 5.7431 5.7463 6.4419
6.7902 6.7917 7.6798 10.4019 10.4047 10.4822 14.3586 14.6752
-4.2560 -3.9763 -3.9116 -3.9110 3.9094 5.7431 5.7463 6.4419
6.7901 6.7917 7.6798 10.4019 10.4047 10.4822 14.3586 14.6752
14.6763
k = 0.3750-0.1250 0.1250 ( 1115 PWs) bands (ev):
@ -288,62 +285,62 @@
k = 0.3750-0.3750 0.1250 ( 1103 PWs) bands (ev):
-45.0387 -21.6789 -21.6781 -21.6234 -5.9787 -5.3104 -5.2454 -4.3385
-4.2966 -4.2431 -4.1597 -4.0154 3.2986 6.5508 6.6055 6.9527
-4.2966 -4.2431 -4.1597 -4.0154 3.2986 6.5508 6.6055 6.9526
7.2604 8.3923 9.1702 9.2196 9.7176 10.4475 14.1863 14.3220
14.8307
! total energy = -333.73911247 ryd
estimated scf accuracy < 0.00000000 ryd
estimated scf accuracy < 7.4E-13 ryd
band energy sum = -10.12130043 ryd
one-electron contribution = -80.06099016 ryd
hartree contribution = 67.51226549 ryd
xc contribution = -49.64774413 ryd
band energy sum = -10.12130137 ryd
one-electron contribution = -80.06099210 ryd
hartree contribution = 67.51226801 ryd
xc contribution = -49.64774470 ryd
ewald contribution = -271.54264368 ryd
convergence has been achieved
Writing file pwscf.pun for program phonon
Writing file pwscf.save for program phonon
PWSCF : 1m45.99s CPU time
PWSCF : 1m37.65s CPU time
init_run : 5.75s CPU
electrons : 99.92s CPU
init_run : 6.16s CPU
electrons : 91.13s CPU
electrons : 99.92s CPU
c_bands : 67.90s CPU ( 16 calls, 4.244 s avg)
sum_band : 21.66s CPU ( 16 calls, 1.354 s avg)
v_of_rho : 0.72s CPU ( 33 calls, 0.022 s avg)
newd : 9.50s CPU ( 17 calls, 0.559 s avg)
mix_rho : 0.68s CPU ( 16 calls, 0.042 s avg)
electrons : 91.13s CPU
c_bands : 62.24s CPU ( 15 calls, 4.149 s avg)
sum_band : 19.66s CPU ( 15 calls, 1.311 s avg)
v_of_rho : 0.59s CPU ( 31 calls, 0.019 s avg)
newd : 8.71s CPU ( 16 calls, 0.544 s avg)
mix_rho : 0.48s CPU ( 15 calls, 0.032 s avg)
c_bands : 67.90s CPU ( 16 calls, 4.244 s avg)
init_us_2 : 1.41s CPU ( 198 calls, 0.007 s avg)
cegterg : 65.50s CPU ( 96 calls, 0.682 s avg)
c_bands : 62.24s CPU ( 15 calls, 4.149 s avg)
init_us_2 : 1.34s CPU ( 186 calls, 0.007 s avg)
cegterg : 60.82s CPU ( 90 calls, 0.676 s avg)
sum_band : 21.66s CPU ( 16 calls, 1.354 s avg)
sumbec : 0.01s CPU ( 96 calls, 0.000 s avg)
addusdens : 7.92s CPU ( 16 calls, 0.495 s avg)
sum_band : 19.66s CPU ( 15 calls, 1.311 s avg)
becsum : 0.00s CPU ( 90 calls, 0.000 s avg)
addusdens : 7.09s CPU ( 15 calls, 0.473 s avg)
wfcrot : 1.43s CPU ( 6 calls, 0.238 s avg)
cegterg : 65.50s CPU ( 96 calls, 0.682 s avg)
h_psi : 49.16s CPU ( 481 calls, 0.102 s avg)
g_psi : 0.49s CPU ( 379 calls, 0.001 s avg)
overlap : 3.03s CPU ( 379 calls, 0.008 s avg)
cdiaghg : 5.23s CPU ( 385 calls, 0.014 s avg)
update : 2.79s CPU ( 379 calls, 0.007 s avg)
last : 0.91s CPU ( 96 calls, 0.009 s avg)
wfcrot : 1.73s CPU ( 6 calls, 0.288 s avg)
cegterg : 60.82s CPU ( 90 calls, 0.676 s avg)
h_psi : 48.12s CPU ( 360 calls, 0.134 s avg)
g_psi : 0.29s CPU ( 264 calls, 0.001 s avg)
overlap : 2.20s CPU ( 264 calls, 0.008 s avg)
cdiaghg : 2.91s CPU ( 270 calls, 0.011 s avg)
update : 2.67s CPU ( 264 calls, 0.010 s avg)
last : 0.82s CPU ( 90 calls, 0.009 s avg)
h_psi : 49.16s CPU ( 481 calls, 0.102 s avg)
init : 0.28s CPU ( 481 calls, 0.001 s avg)
firstfft : 20.24s CPU ( 7299 calls, 0.003 s avg)
secondfft : 20.18s CPU ( 7299 calls, 0.003 s avg)
add_vuspsi : 2.71s CPU ( 481 calls, 0.006 s avg)
s_psi : 2.92s CPU ( 481 calls, 0.006 s avg)
h_psi : 48.12s CPU ( 360 calls, 0.134 s avg)
init : 0.28s CPU ( 360 calls, 0.001 s avg)
firstfft : 20.66s CPU ( 6379 calls, 0.003 s avg)
secondfft : 20.03s CPU ( 6379 calls, 0.003 s avg)
add_vuspsi : 2.25s CPU ( 360 calls, 0.006 s avg)
s_psi : 2.65s CPU ( 360 calls, 0.007 s avg)
General routines
ccalbec : 2.82s CPU ( 577 calls, 0.005 s avg)
cft3 : 0.93s CPU ( 163 calls, 0.006 s avg)
cft3s : 46.81s CPU ( 16998 calls, 0.003 s avg)
davcio : 1.73s CPU ( 294 calls, 0.006 s avg)
General routines
ccalbec : 2.38s CPU ( 450 calls, 0.005 s avg)
cft3 : 0.56s CPU ( 153 calls, 0.004 s avg)
cft3s : 45.41s CPU ( 15008 calls, 0.003 s avg)
davcio : 0.40s CPU ( 276 calls, 0.001 s avg)

262
examples/example11/reference/O.out
View File

@ -1,12 +1,12 @@
Program PWSCF v.2.0 starts ...
Today is 3Feb2004 at 11:51: 3
Program PWSCF v.2.1 starts ...
Today is 25Aug2004 at 11:59:45
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndim = 2000 nbrx = 8 nqfm = 8
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
bravais-lattice index = 1
@ -45,7 +45,7 @@
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000
0.000 0.000
0.000 0.000
atomic species valence mass pseudopotential
O 6.00 15.99994 O ( 1.00)
@ -79,17 +79,19 @@
npt with rhodw < 0: 49437, npt tot 373248, 13.25 %
Starting wfc are atomic + 2 random wfc
total cpu time spent up to now is 11.96 secs
total cpu time spent up to now is 11.39 secs
Self-consistent Calculation
iteration # 1 ecut= 27.00 ryd beta=0.25
Davidson diagonalization (with overlap)
ethr = 1.00E-02, avg # of iterations = 5.0
ethr = 1.00E-02, avg # of iterations = 4.0
npt with |zeta| > 1: 24281, npt tot 373248, 6.51 %
npt with |zeta| > 1: 19133, npt tot 373248, 5.13 %
npt with rhoup < 0: 75995, npt tot 373248, 20.36 %
npt with rhoup < 0: 75581, npt tot 373248, 20.25 %
npt with rhodw < 0: 54586, npt tot 373248, 14.62 %
npt with rhodw < 0: 61594, npt tot 373248, 16.50 %
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
@ -97,173 +99,173 @@
Davidson diagonalization (with overlap)
ethr = 2.23E-03, avg # of iterations = 1.0
npt with |zeta| > 1: 25651, npt tot 373248, 6.87 %
npt with |zeta| > 1: 24635, npt tot 373248, 6.60 %
npt with rhoup < 0: 81619, npt tot 373248, 21.87 %
npt with rhoup < 0: 81391, npt tot 373248, 21.81 %
npt with rhodw < 0: 60094, npt tot 373248, 16.10 %
npt with rhodw < 0: 61292, npt tot 373248, 16.42 %
npt with |zeta| > 1: 7658, npt tot 373248, 2.05 %
npt with |zeta| > 1: 7330, npt tot 373248, 1.96 %
npt with rhoup < 0: 55941, npt tot 373248, 14.99 %
npt with rhoup < 0: 55893, npt tot 373248, 14.97 %
npt with rhodw < 0: 53671, npt tot 373248, 14.38 %
npt with rhodw < 0: 54443, npt tot 373248, 14.59 %
total energy = -31.50341487 ryd
estimated scf accuracy < 0.01336931 ryd
total cpu time spent up to now is 37.27 secs
total energy = -31.50342006 ryd
estimated scf accuracy < 0.01338247 ryd
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
total cpu time spent up to now is 38.54 secs
iteration # 2 ecut= 27.00 ryd beta=0.25
Davidson diagonalization (with overlap)
ethr = 2.23E-04, avg # of iterations = 3.0
npt with |zeta| > 1: 27083, npt tot 373248, 7.26 %
npt with |zeta| > 1: 26804, npt tot 373248, 7.18 %
npt with rhoup < 0: 82361, npt tot 373248, 22.07 %
npt with rhoup < 0: 82281, npt tot 373248, 22.04 %
npt with rhodw < 0: 59462, npt tot 373248, 15.93 %
npt with rhodw < 0: 59667, npt tot 373248, 15.99 %
npt with |zeta| > 1: 25062, npt tot 373248, 6.71 %
npt with |zeta| > 1: 24673, npt tot 373248, 6.61 %
npt with rhoup < 0: 80192, npt tot 373248, 21.48 %
npt with rhoup < 0: 79977, npt tot 373248, 21.43 %
npt with rhodw < 0: 59242, npt tot 373248, 15.87 %
npt with rhodw < 0: 59452, npt tot 373248, 15.93 %
total energy = -31.50377056 ryd
estimated scf accuracy < 0.00756466 ryd
total cpu time spent up to now is 53.42 secs
total energy = -31.50377335 ryd
estimated scf accuracy < 0.00756504 ryd
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
total cpu time spent up to now is 55.80 secs
iteration # 3 ecut= 27.00 ryd beta=0.25
Davidson diagonalization (with overlap)
ethr = 1.26E-04, avg # of iterations = 4.0
ethr = 1.26E-04, avg # of iterations = 1.0
npt with |zeta| > 1: 22772, npt tot 373248, 6.10 %
npt with |zeta| > 1: 22770, npt tot 373248, 6.10 %
npt with rhoup < 0: 79273, npt tot 373248, 21.24 %
npt with rhoup < 0: 79350, npt tot 373248, 21.26 %
npt with rhodw < 0: 60511, npt tot 373248, 16.21 %
npt with rhodw < 0: 60612, npt tot 373248, 16.24 %
npt with |zeta| > 1: 26597, npt tot 373248, 7.13 %
npt with |zeta| > 1: 26495, npt tot 373248, 7.10 %
npt with rhoup < 0: 82874, npt tot 373248, 22.20 %
npt with rhoup < 0: 82884, npt tot 373248, 22.21 %
npt with rhodw < 0: 60299, npt tot 373248, 16.16 %
npt with rhodw < 0: 60437, npt tot 373248, 16.19 %
total energy = -31.50424538 ryd
estimated scf accuracy < 0.00023945 ryd
total cpu time spent up to now is 69.14 secs
total energy = -31.50424167 ryd
estimated scf accuracy < 0.00024404 ryd
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
total cpu time spent up to now is 72.96 secs
iteration # 4 ecut= 27.00 ryd beta=0.25
Davidson diagonalization (with overlap)
ethr = 3.99E-06, avg # of iterations = 9.0
ethr = 4.07E-06, avg # of iterations = 8.0
npt with |zeta| > 1: 19860, npt tot 373248, 5.32 %
npt with |zeta| > 1: 19905, npt tot 373248, 5.33 %
npt with rhoup < 0: 78538, npt tot 373248, 21.04 %
npt with rhoup < 0: 78558, npt tot 373248, 21.05 %
npt with rhodw < 0: 63412, npt tot 373248, 16.99 %
npt with rhodw < 0: 63351, npt tot 373248, 16.97 %
npt with |zeta| > 1: 22995, npt tot 373248, 6.16 %
npt with |zeta| > 1: 22965, npt tot 373248, 6.15 %
npt with rhoup < 0: 79943, npt tot 373248, 21.42 %
npt with rhoup < 0: 79938, npt tot 373248, 21.42 %
npt with rhodw < 0: 61158, npt tot 373248, 16.39 %
npt with rhodw < 0: 61235, npt tot 373248, 16.41 %
total energy = -31.50434101 ryd
estimated scf accuracy < 0.00000925 ryd
total cpu time spent up to now is 86.37 secs
total energy = -31.50434087 ryd
estimated scf accuracy < 0.00000960 ryd
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
total cpu time spent up to now is 91.31 secs
iteration # 5 ecut= 27.00 ryd beta=0.25
Davidson diagonalization (with overlap)
ethr = 1.54E-07, avg # of iterations = 6.5
ethr = 1.60E-07, avg # of iterations = 2.0
npt with |zeta| > 1: 19669, npt tot 373248, 5.27 %
npt with |zeta| > 1: 19652, npt tot 373248, 5.27 %
npt with rhoup < 0: 78423, npt tot 373248, 21.01 %
npt with rhoup < 0: 78417, npt tot 373248, 21.01 %
npt with rhodw < 0: 63656, npt tot 373248, 17.05 %
npt with rhodw < 0: 63667, npt tot 373248, 17.06 %
npt with |zeta| > 1: 19596, npt tot 373248, 5.25 %
npt with |zeta| > 1: 19670, npt tot 373248, 5.27 %
npt with rhoup < 0: 78419, npt tot 373248, 21.01 %
npt with rhoup < 0: 78424, npt tot 373248, 21.01 %
npt with rhodw < 0: 63731, npt tot 373248, 17.07 %
npt with rhodw < 0: 63604, npt tot 373248, 17.04 %
total energy = -31.50434093 ryd
estimated scf accuracy < 0.00000608 ryd
total cpu time spent up to now is 102.70 secs
total energy = -31.50434082 ryd
estimated scf accuracy < 0.00000640 ryd
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
total cpu time spent up to now is 109.23 secs
iteration # 6 ecut= 27.00 ryd beta=0.25
Davidson diagonalization (with overlap)
ethr = 1.01E-07, avg # of iterations = 3.0
ethr = 1.07E-07, avg # of iterations = 2.0
npt with |zeta| > 1: 19471, npt tot 373248, 5.22 %
npt with |zeta| > 1: 19505, npt tot 373248, 5.23 %
npt with rhoup < 0: 78345, npt tot 373248, 20.99 %
npt with rhodw < 0: 63776, npt tot 373248, 17.09 %
npt with rhodw < 0: 63742, npt tot 373248, 17.08 %
npt with |zeta| > 1: 19366, npt tot 373248, 5.19 %
npt with |zeta| > 1: 19351, npt tot 373248, 5.18 %
npt with rhoup < 0: 78300, npt tot 373248, 20.98 %
npt with rhoup < 0: 78283, npt tot 373248, 20.97 %
npt with rhodw < 0: 63922, npt tot 373248, 17.13 %
npt with rhodw < 0: 63918, npt tot 373248, 17.12 %
total energy = -31.50434346 ryd
estimated scf accuracy < 0.00000028 ryd
total cpu time spent up to now is 118.96 secs
total energy = -31.50434342 ryd
estimated scf accuracy < 0.00000041 ryd
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
total cpu time spent up to now is 126.89 secs
iteration # 7 ecut= 27.00 ryd beta=0.25
Davidson diagonalization (with overlap)
ethr = 4.69E-09, avg # of iterations = 8.5
ethr = 6.78E-09, avg # of iterations = 2.0
npt with |zeta| > 1: 19431, npt tot 373248, 5.21 %
npt with |zeta| > 1: 19408, npt tot 373248, 5.20 %
npt with rhoup < 0: 78345, npt tot 373248, 20.99 %
npt with rhodw < 0: 63912, npt tot 373248, 17.12 %
npt with rhodw < 0: 63893, npt tot 373248, 17.12 %
npt with |zeta| > 1: 19399, npt tot 373248, 5.20 %
npt with |zeta| > 1: 19417, npt tot 373248, 5.20 %
npt with rhoup < 0: 78339, npt tot 373248, 20.99 %
npt with rhoup < 0: 78334, npt tot 373248, 20.99 %
npt with rhodw < 0: 63892, npt tot 373248, 17.12 %
npt with rhodw < 0: 63857, npt tot 373248, 17.11 %
total cpu time spent up to now is 135.35 secs
total energy = -31.50434356 ryd
estimated scf accuracy < 0.00000002 ryd
estimated scf accuracy < 0.00000001 ryd
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
total cpu time spent up to now is 145.18 secs
iteration # 8 ecut= 27.00 ryd beta=0.25
Davidson diagonalization (with overlap)
ethr = 2.54E-10, avg # of iterations = 4.5
ethr = 1.68E-10, avg # of iterations = 2.0
npt with |zeta| > 1: 19407, npt tot 373248, 5.20 %
@ -271,33 +273,37 @@
npt with rhodw < 0: 63936, npt tot 373248, 17.13 %
npt with |zeta| > 1: 19399, npt tot 373248, 5.20 %
npt with |zeta| > 1: 19417, npt tot 373248, 5.20 %
npt with rhoup < 0: 78339, npt tot 373248, 20.99 %
npt with rhoup < 0: 78334, npt tot 373248, 20.99 %
npt with rhodw < 0: 63892, npt tot 373248, 17.12 %
npt with rhodw < 0: 63857, npt tot 373248, 17.11 %
total cpu time spent up to now is 150.70 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev):
-25.0605 -10.0352 -10.0352 -10.0352 -0.5842 2.1124
-25.0606 -10.0353 -10.0353 -10.0353 -0.5843 2.1123
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev):
-21.6732 -6.8531 -6.8531 -6.8531 -0.4777 2.2654
-21.6732 -6.8531 -6.8531 -6.8531 -0.4777 2.2724
! total energy = -31.50434356 ryd
estimated scf accuracy < 0.00000001 ryd
estimated scf accuracy < 6.8E-09 ryd
band energy sum = -6.15124100 ryd
one-electron contribution = -37.61419728 ryd
hartree contribution = 20.01375144 ryd
xc contribution = -6.60798988 ryd
band energy sum = -6.15126516 ryd
one-electron contribution = -37.61421271 ryd
hartree contribution = 20.01377278 ryd
xc contribution = -6.60799578 ryd
ewald contribution = -7.29590784 ryd
total magnetization = 2.00 Bohr mag/cell
@ -305,48 +311,48 @@
convergence has been achieved
Writing file pwscf.pun for program phonon
Writing file pwscf.save for program phonon
PWSCF : 2m41.95s CPU time
PWSCF : 2m30.72s CPU time
init_run : 11.85s CPU
electrons : 149.92s CPU
init_run : 11.28s CPU
electrons : 139.31s CPU
electrons : 149.92s CPU
c_bands : 16.43s CPU ( 9 calls, 1.825 s avg)
sum_band : 21.86s CPU ( 9 calls, 2.429 s avg)
v_of_rho : 88.73s CPU ( 18 calls, 4.930 s avg)
newd : 12.59s CPU ( 9 calls, 1.399 s avg)
mix_rho : 12.61s CPU ( 9 calls, 1.401 s avg)
electrons : 139.31s CPU
c_bands : 20.21s CPU ( 9 calls, 2.246 s avg)
sum_band : 20.17s CPU ( 9 calls, 2.241 s avg)
v_of_rho : 80.20s CPU ( 18 calls, 4.456 s avg)
newd : 11.77s CPU ( 9 calls, 1.308 s avg)
mix_rho : 9.62s CPU ( 9 calls, 1.069 s avg)
c_bands : 16.43s CPU ( 9 calls, 1.825 s avg)
init_us_2 : 0.47s CPU ( 38 calls, 0.012 s avg)
cegterg : 15.72s CPU ( 18 calls, 0.873 s avg)
c_bands : 20.21s CPU ( 9 calls, 2.246 s avg)
init_us_2 : 0.43s CPU ( 38 calls, 0.011 s avg)
cegterg : 19.76s CPU ( 18 calls, 1.098 s avg)
sum_band : 21.86s CPU ( 9 calls, 2.429 s avg)
sumbec : 0.00s CPU ( 18 calls, 0.000 s avg)
addusdens : 13.89s CPU ( 9 calls, 1.543 s avg)
sum_band : 20.17s CPU ( 9 calls, 2.241 s avg)
becsum : 0.00s CPU ( 18 calls, 0.000 s avg)
addusdens : 12.96s CPU ( 9 calls, 1.440 s avg)
wfcrot : 0.50s CPU ( 2 calls, 0.251 s avg)
cegterg : 15.72s CPU ( 18 calls, 0.873 s avg)
h_psi : 13.87s CPU ( 109 calls, 0.127 s avg)
g_psi : 0.15s CPU ( 89 calls, 0.002 s avg)
overlap : 0.48s CPU ( 89 calls, 0.005 s avg)
cdiaghg : 0.06s CPU ( 91 calls, 0.001 s avg)
update : 0.55s CPU ( 89 calls, 0.006 s avg)
last : 0.18s CPU ( 20 calls, 0.009 s avg)
wfcrot : 0.75s CPU ( 2 calls, 0.375 s avg)
cegterg : 19.76s CPU ( 18 calls, 1.098 s avg)
h_psi : 18.28s CPU ( 70 calls, 0.261 s avg)
g_psi : 0.05s CPU ( 50 calls, 0.001 s avg)
overlap : 0.30s CPU ( 50 calls, 0.006 s avg)
cdiaghg : 0.06s CPU ( 52 calls, 0.001 s avg)
update : 0.62s CPU ( 50 calls, 0.012 s avg)
last : 0.14s CPU ( 18 calls, 0.008 s avg)
h_psi : 13.87s CPU ( 109 calls, 0.127 s avg)
init : 0.09s CPU ( 109 calls, 0.001 s avg)
firstfft : 6.05s CPU ( 357 calls, 0.017 s avg)
secondfft : 5.98s CPU ( 357 calls, 0.017 s avg)
add_vuspsi : 0.38s CPU ( 109 calls, 0.004 s avg)
s_psi : 0.42s CPU ( 109 calls, 0.004 s avg)
h_psi : 18.28s CPU ( 70 calls, 0.261 s avg)
init : 0.07s CPU ( 70 calls, 0.001 s avg)
firstfft : 8.37s CPU ( 292 calls, 0.029 s avg)
secondfft : 8.45s CPU ( 292 calls, 0.029 s avg)
add_vuspsi : 0.22s CPU ( 70 calls, 0.003 s avg)
s_psi : 0.39s CPU ( 70 calls, 0.006 s avg)
General routines
ccalbec : 0.22s CPU ( 127 calls, 0.002 s avg)
cft3 : 57.49s CPU ( 463 calls, 0.124 s avg)
cft3s : 14.88s CPU ( 858 calls, 0.017 s avg)
interpolate : 7.15s CPU ( 36 calls, 0.199 s avg)
davcio : 0.48s CPU ( 56 calls, 0.009 s avg)
General routines
ccalbec : 0.21s CPU ( 88 calls, 0.002 s avg)
cft3 : 42.40s CPU ( 463 calls, 0.092 s avg)
cft3s : 19.63s CPU ( 728 calls, 0.027 s avg)
interpolate : 5.12s CPU ( 36 calls, 0.142 s avg)
davcio : 0.10s CPU ( 56 calls, 0.002 s avg)

358
examples/example11/reference/O_gamma.out Normal file
View File

@ -0,0 +1,358 @@
Program PWSCF v.2.1 starts ...
Today is 25Aug2004 at 12: 2:18
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
gamma-point specific algorithms are used
bravais-lattice index = 1
lattice parameter (a_0) = 14.0000 a.u.
unit-cell volume = 2744.0000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cutoff = 27.0000 Ry
charge density cutoff = 216.0000 Ry
convergence threshold = 1.0E-08
beta = 0.2500
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
iswitch = 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 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PSEUDO 1 is O (US) zval = 6.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 1269 points
The pseudopotential has 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000
0.000 0.000
atomic species valence mass pseudopotential
O 6.00 15.99994 O ( 1.00)
Starting magnetic structure
atomic species magnetization
O 0.500
No symmetry!
Cartesian axes
site n. atom positions (a_0 units)
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 2
cart. coord. in units 2pi/a_0
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)
nbndx = 24 nbnd = 6 natomwfc = 4 npwx = 3310
nelec = 6.00 nkb = 8 ngl = 896
Initial potential from superposition of free atoms
npt with rhoup < 0: 49437, npt tot 373248, 13.25 %
npt with rhodw < 0: 49437, npt tot 373248, 13.25 %
Starting wfc are atomic + 2 random wfc
total cpu time spent up to now is 9.73 secs
Self-consistent Calculation
iteration # 1 ecut= 27.00 ryd beta=0.25
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.5
npt with |zeta| > 1: 22176, npt tot 373248, 5.94 %
npt with rhoup < 0: 76246, npt tot 373248, 20.43 %
npt with rhodw < 0: 60122, npt tot 373248, 16.11 %
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.23E-03, avg # of iterations = 1.0
npt with |zeta| > 1: 25307, npt tot 373248, 6.78 %
npt with rhoup < 0: 81424, npt tot 373248, 21.81 %
npt with rhodw < 0: 60579, npt tot 373248, 16.23 %
npt with |zeta| > 1: 7641, npt tot 373248, 2.05 %
npt with rhoup < 0: 55890, npt tot 373248, 14.97 %
npt with rhodw < 0: 53999, npt tot 373248, 14.47 %
total cpu time spent up to now is 30.26 secs
total energy = -31.50341992 ryd
estimated scf accuracy < 0.01336652 ryd
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 2 ecut= 27.00 ryd beta=0.25
Davidson diagonalization with overlap
ethr = 2.23E-04, avg # of iterations = 1.5
npt with |zeta| > 1: 26878, npt tot 373248, 7.20 %
npt with rhoup < 0: 82382, npt tot 373248, 22.07 %
npt with rhodw < 0: 59680, npt tot 373248, 15.99 %
npt with |zeta| > 1: 24972, npt tot 373248, 6.69 %
npt with rhoup < 0: 80282, npt tot 373248, 21.51 %
npt with rhodw < 0: 59516, npt tot 373248, 15.95 %
total cpu time spent up to now is 43.30 secs
total energy = -31.50376957 ryd
estimated scf accuracy < 0.00756364 ryd
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 3 ecut= 27.00 ryd beta=0.25
Davidson diagonalization with overlap
ethr = 1.26E-04, avg # of iterations = 1.0
npt with |zeta| > 1: 22391, npt tot 373248, 6.00 %
npt with rhoup < 0: 79135, npt tot 373248, 21.20 %
npt with rhodw < 0: 60872, npt tot 373248, 16.31 %
npt with |zeta| > 1: 26166, npt tot 373248, 7.01 %
npt with rhoup < 0: 82706, npt tot 373248, 22.16 %
npt with rhodw < 0: 60668, npt tot 373248, 16.25 %
total cpu time spent up to now is 56.27 secs
total energy = -31.50424143 ryd
estimated scf accuracy < 0.00024030 ryd
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 4 ecut= 27.00 ryd beta=0.25
Davidson diagonalization with overlap
ethr = 4.01E-06, avg # of iterations = 7.0
npt with |zeta| > 1: 19829, npt tot 373248, 5.31 %
npt with rhoup < 0: 78555, npt tot 373248, 21.05 %
npt with rhodw < 0: 63508, npt tot 373248, 17.01 %
npt with |zeta| > 1: 22964, npt tot 373248, 6.15 %
npt with rhoup < 0: 79963, npt tot 373248, 21.42 %
npt with rhodw < 0: 61319, npt tot 373248, 16.43 %
total cpu time spent up to now is 70.57 secs
total energy = -31.50434032 ryd
estimated scf accuracy < 0.00001135 ryd
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 5 ecut= 27.00 ryd beta=0.25
Davidson diagonalization with overlap
ethr = 1.89E-07, avg # of iterations = 2.0
npt with |zeta| > 1: 19669, npt tot 373248, 5.27 %
npt with rhoup < 0: 78415, npt tot 373248, 21.01 %
npt with rhodw < 0: 63646, npt tot 373248, 17.05 %
npt with |zeta| > 1: 19427, npt tot 373248, 5.20 %
npt with rhoup < 0: 78339, npt tot 373248, 20.99 %
npt with rhodw < 0: 63894, npt tot 373248, 17.12 %
total cpu time spent up to now is 83.95 secs
total energy = -31.50434051 ryd
estimated scf accuracy < 0.00000721 ryd
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 6 ecut= 27.00 ryd beta=0.25
Davidson diagonalization with overlap
ethr = 1.20E-07, avg # of iterations = 2.0
npt with |zeta| > 1: 19489, npt tot 373248, 5.22 %
npt with rhoup < 0: 78345, npt tot 373248, 20.99 %
npt with rhodw < 0: 63762, npt tot 373248, 17.08 %
npt with |zeta| > 1: 19330, npt tot 373248, 5.18 %
npt with rhoup < 0: 78280, npt tot 373248, 20.97 %
npt with rhodw < 0: 63946, npt tot 373248, 17.13 %
total cpu time spent up to now is 97.36 secs
total energy = -31.50434344 ryd
estimated scf accuracy < 0.00000034 ryd
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 7 ecut= 27.00 ryd beta=0.25
Davidson diagonalization with overlap
ethr = 5.65E-09, avg # of iterations = 2.0
npt with |zeta| > 1: 19425, npt tot 373248, 5.20 %
npt with rhoup < 0: 78345, npt tot 373248, 20.99 %
npt with rhodw < 0: 63918, npt tot 373248, 17.12 %
npt with |zeta| > 1: 19408, npt tot 373248, 5.20 %
npt with rhoup < 0: 78328, npt tot 373248, 20.99 %
npt with rhodw < 0: 63884, npt tot 373248, 17.12 %
total cpu time spent up to now is 110.81 secs
total energy = -31.50434356 ryd
estimated scf accuracy < 0.00000001 ryd
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 8 ecut= 27.00 ryd beta=0.25
Davidson diagonalization with overlap
ethr = 2.16E-10, avg # of iterations = 2.0
npt with |zeta| > 1: 19407, npt tot 373248, 5.20 %
npt with rhoup < 0: 78345, npt tot 373248, 20.99 %
npt with rhodw < 0: 63936, npt tot 373248, 17.13 %
npt with |zeta| > 1: 19408, npt tot 373248, 5.20 %
npt with rhoup < 0: 78328, npt tot 373248, 20.99 %
npt with rhodw < 0: 63884, npt tot 373248, 17.12 %
total cpu time spent up to now is 123.59 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 3310 PWs) bands (ev):
-25.0606 -10.0353 -10.0353 -10.0353 -0.5843 2.1125
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 3310 PWs) bands (ev):
-21.6732 -6.8531 -6.8531 -6.8531 -0.4776 2.2657
! total energy = -31.50434356 ryd
estimated scf accuracy < 7.3E-09 ryd
band energy sum = -6.15125802 ryd
one-electron contribution = -37.61420377 ryd
hartree contribution = 20.01376201 ryd
xc contribution = -6.60799396 ryd
ewald contribution = -7.29590784 ryd
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
convergence has been achieved
Writing file pwscf.save for program phonon
PWSCF : 2m 3.62s CPU time
init_run : 9.64s CPU
electrons : 113.86s CPU
electrons : 113.86s CPU
c_bands : 12.93s CPU ( 9 calls, 1.437 s avg)
sum_band : 11.95s CPU ( 9 calls, 1.328 s avg)
v_of_rho : 76.14s CPU ( 18 calls, 4.230 s avg)
newd : 6.61s CPU ( 9 calls, 0.734 s avg)
mix_rho : 8.11s CPU ( 9 calls, 0.901 s avg)
c_bands : 12.93s CPU ( 9 calls, 1.437 s avg)
init_us_2 : 0.19s CPU ( 38 calls, 0.005 s avg)
cegterg : 12.76s CPU ( 18 calls, 0.709 s avg)
sum_band : 11.95s CPU ( 9 calls, 1.328 s avg)
becsum : 0.00s CPU ( 18 calls, 0.000 s avg)
addusdens : 7.16s CPU ( 9 calls, 0.796 s avg)
cegterg : 12.76s CPU ( 18 calls, 0.709 s avg)
h_psi : 12.12s CPU ( 66 calls, 0.184 s avg)
g_psi : 0.03s CPU ( 46 calls, 0.001 s avg)
overlap : 0.18s CPU ( 46 calls, 0.004 s avg)
cdiaghg : 0.04s CPU ( 48 calls, 0.001 s avg)
update : 0.23s CPU ( 46 calls, 0.005 s avg)
last : 0.09s CPU ( 19 calls, 0.005 s avg)
h_psi : 12.12s CPU ( 66 calls, 0.184 s avg)
init : 0.04s CPU ( 66 calls, 0.001 s avg)
add_vuspsi : 0.11s CPU ( 66 calls, 0.002 s avg)
s_psi : 0.07s CPU ( 66 calls, 0.001 s avg)
General routines
ccalbec : 0.02s CPU ( 18 calls, 0.001 s avg)
cft3 : 41.73s CPU ( 463 calls, 0.090 s avg)
cft3s : 12.10s CPU ( 396 calls, 0.031 s avg)
interpolate : 5.03s CPU ( 36 calls, 0.140 s avg)
davcio : 0.04s CPU ( 56 calls, 0.001 s avg)

121
examples/example11/reference/al.out
View File

@ -1,12 +1,12 @@
Program PWSCF v.2.0 starts ...
Today is 3Feb2004 at 11:50:51
Program PWSCF v.2.1 starts ...
Today is 25Aug2004 at 11:59:32
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndim = 2000 nbrx = 8 nqfm = 8
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
bravais-lattice index = 1
@ -55,96 +55,111 @@
G cutoff = 607.9271 ( 62669 G-vectors) FFT grid: ( 50, 50, 50)
nbndx = 24 nbnd = 6 natomwfc = 4 npwx = 7809
nbndx = 24 nbnd = 6 natomwfc = 9 npwx = 7809
nelec = 3.00 nkb = 4 ngl = 508
Initial potential from superposition of free atoms
starting charge = 2.99794
Starting wfc are atomic + 2 random wfc
Starting wfc are atomic
total cpu time spent up to now is 0.97 secs
total cpu time spent up to now is 1.27 secs
Self-consistent Calculation
iteration # 1 ecut= 15.00 ryd beta=0.35
Davidson diagonalization (with overlap)
ethr = 1.00E-02, avg # of iterations = 7.0
ethr = 1.00E-02, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization (with overlap)
ethr = 1.99E-06, avg # of iterations = 17.0
ethr = 1.96E-06, avg # of iterations = 10.0
total energy = -3.87524806 ryd
estimated scf accuracy < 0.00000632 ryd
total cpu time spent up to now is 6.25 secs
total cpu time spent up to now is 6.03 secs
total energy = -3.87524800 ryd
estimated scf accuracy < 0.00000638 ryd
iteration # 2 ecut= 15.00 ryd beta=0.35
Davidson diagonalization (with overlap)
ethr = 2.11E-07, avg # of iterations = 6.0
ethr = 2.13E-07, avg # of iterations = 3.0
total energy = -3.87524877 ryd
estimated scf accuracy < 0.00000268 ryd
total cpu time spent up to now is 8.35 secs
total cpu time spent up to now is 8.16 secs
total energy = -3.87524879 ryd
estimated scf accuracy < 0.00000269 ryd
iteration # 3 ecut= 15.00 ryd beta=0.35
Davidson diagonalization (with overlap)
ethr = 8.94E-08, avg # of iterations = 8.0
ethr = 8.95E-08, avg # of iterations = 4.0
total cpu time spent up to now is 10.72 secs
total energy = -3.87524911 ryd
estimated scf accuracy < 0.00000002 ryd
iteration # 4 ecut= 15.00 ryd beta=0.35
Davidson diagonalization (with overlap)
ethr = 5.92E-10, avg # of iterations = 3.0
total cpu time spent up to now is 12.85 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 7809 PWs) bands (ev):
-7.5779 -2.5524 -2.5524 -2.5524 -0.4279 0.7009
-7.5781 -2.5525 -2.5525 -2.5525 -0.4276 0.7013
! total energy = -3.87524911 ryd
estimated scf accuracy < 0.00000001 ryd
estimated scf accuracy < 4.3E-09 ryd
band energy sum = -1.30152034 ryd
one-electron contribution = -3.07453611 ryd
hartree contribution = 1.65113978 ryd
xc contribution = -1.17506884 ryd
band energy sum = -1.30155322 ryd
one-electron contribution = -3.07451227 ryd
hartree contribution = 1.65110006 ryd
xc contribution = -1.17505296 ryd
ewald contribution = -1.27678394 ryd
convergence has been achieved
Writing file pwscf.pun for program phonon
Writing file pwscf.save for program phonon
PWSCF : 10.42s CPU time
PWSCF : 12.86s CPU time
init_run : 0.95s CPU
electrons : 9.36s CPU
init_run : 1.27s CPU
electrons : 11.58s CPU
electrons : 9.36s CPU
c_bands : 6.19s CPU ( 4 calls, 1.547 s avg)
sum_band : 1.01s CPU ( 4 calls, 0.252 s avg)
v_of_rho : 1.35s CPU ( 8 calls, 0.168 s avg)
mix_rho : 0.87s CPU ( 4 calls, 0.216 s avg)
electrons : 11.58s CPU
c_bands : 8.50s CPU ( 5 calls, 1.700 s avg)
sum_band : 1.05s CPU ( 5 calls, 0.210 s avg)
v_of_rho : 1.31s CPU ( 10 calls, 0.131 s avg)
mix_rho : 0.71s CPU ( 5 calls, 0.142 s avg)
c_bands : 6.19s CPU ( 4 calls, 1.547 s avg)
init_us_2 : 0.10s CPU ( 9 calls, 0.011 s avg)
cegterg : 6.13s CPU ( 4 calls, 1.533 s avg)
c_bands : 8.50s CPU ( 5 calls, 1.700 s avg)
init_us_2 : 0.13s CPU ( 11 calls, 0.012 s avg)
cegterg : 8.44s CPU ( 5 calls, 1.688 s avg)
sum_band : 1.01s CPU ( 4 calls, 0.252 s avg)
sum_band : 1.05s CPU ( 5 calls, 0.210 s avg)
wfcrot : 0.27s CPU
cegterg : 6.13s CPU ( 4 calls, 1.533 s avg)
h_psi : 5.54s CPU ( 43 calls, 0.129 s avg)
g_psi : 0.07s CPU ( 38 calls, 0.002 s avg)
overlap : 0.27s CPU ( 38 calls, 0.007 s avg)
cdiaghg : 0.02s CPU ( 39 calls, 0.001 s avg)
update : 0.29s CPU ( 38 calls, 0.008 s avg)
last : 0.10s CPU ( 8 calls, 0.013 s avg)
wfcrot : 0.64s CPU
cegterg : 8.44s CPU ( 5 calls, 1.688 s avg)
h_psi : 8.24s CPU ( 27 calls, 0.305 s avg)
g_psi : 0.02s CPU ( 21 calls, 0.001 s avg)
overlap : 0.17s CPU ( 21 calls, 0.008 s avg)
cdiaghg : 0.03s CPU ( 22 calls, 0.001 s avg)
update : 0.34s CPU ( 21 calls, 0.016 s avg)
last : 0.07s CPU ( 6 calls, 0.012 s avg)
h_psi : 5.54s CPU ( 43 calls, 0.129 s avg)
init : 0.04s CPU ( 43 calls, 0.001 s avg)
firstfft : 2.46s CPU ( 126 calls, 0.020 s avg)
secondfft : 2.44s CPU ( 126 calls, 0.019 s avg)
add_vuspsi : 0.11s CPU ( 43 calls, 0.003 s avg)
h_psi : 8.24s CPU ( 27 calls, 0.305 s avg)
init : 0.06s CPU ( 27 calls, 0.002 s avg)
firstfft : 3.73s CPU ( 119 calls, 0.031 s avg)
secondfft : 3.76s CPU ( 119 calls, 0.032 s avg)
add_vuspsi : 0.11s CPU ( 27 calls, 0.004 s avg)
General routines
ccalbec : 0.05s CPU ( 43 calls, 0.001 s avg)
cft3 : 1.47s CPU ( 30 calls, 0.049 s avg)
cft3s : 5.23s CPU ( 276 calls, 0.019 s avg)
davcio : 0.06s CPU ( 4 calls, 0.015 s avg)
General routines
ccalbec : 0.07s CPU ( 27 calls, 0.003 s avg)
cft3 : 1.06s CPU ( 38 calls, 0.028 s avg)
cft3s : 7.80s CPU ( 268 calls, 0.029 s avg)
davcio : 0.03s CPU ( 5 calls, 0.006 s avg)