From d06f20ea1b21e56ff7825a01bbde923fee490059 Mon Sep 17 00:00:00 2001 From: giannozz Date: Wed, 25 Aug 2004 09:54:04 +0000 Subject: [PATCH] Makefiles and examples updated git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1169 c92efa57-630b-4861-b058-cf58834340f0 --- D3/Makefile | 1 - Doc/ChangeLog | 4 + PP/Makefile | 1 + PWCOND/Makefile | 1 - examples/example10/reference/BP.out | 134 +++++---- examples/example10/reference/chg.out | 231 ++++++++------- examples/example11/reference/O.out | 262 +++++++++-------- examples/example11/reference/O_gamma.out | 358 +++++++++++++++++++++++ examples/example11/reference/al.out | 121 ++++---- 9 files changed, 748 insertions(+), 365 deletions(-) create mode 100644 examples/example11/reference/O_gamma.out diff --git a/D3/Makefile b/D3/Makefile index ccf75ec14..c01c62e99 100644 --- a/D3/Makefile +++ b/D3/Makefile @@ -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 \ diff --git a/Doc/ChangeLog b/Doc/ChangeLog index ad1a9128c..b16943640 100644 --- a/Doc/ChangeLog +++ b/Doc/ChangeLog @@ -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) diff --git a/PP/Makefile b/PP/Makefile index 732035e37..581069da2 100644 --- a/PP/Makefile +++ b/PP/Makefile @@ -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 \ diff --git a/PWCOND/Makefile b/PWCOND/Makefile index 88e894377..10ce4a143 100644 --- a/PWCOND/Makefile +++ b/PWCOND/Makefile @@ -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 \ diff --git a/examples/example10/reference/BP.out b/examples/example10/reference/BP.out index 47c4cd053..a92ec4c8d 100644 --- a/examples/example10/reference/BP.out +++ b/examples/example10/reference/BP.out @@ -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) diff --git a/examples/example10/reference/chg.out b/examples/example10/reference/chg.out index 9845b985f..42c42bc25 100644 --- a/examples/example10/reference/chg.out +++ b/examples/example10/reference/chg.out @@ -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) diff --git a/examples/example11/reference/O.out b/examples/example11/reference/O.out index f8914bfec..06c6fd638 100644 --- a/examples/example11/reference/O.out +++ b/examples/example11/reference/O.out @@ -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) diff --git a/examples/example11/reference/O_gamma.out b/examples/example11/reference/O_gamma.out new file mode 100644 index 000000000..af6bb5a5a --- /dev/null +++ b/examples/example11/reference/O_gamma.out @@ -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) + diff --git a/examples/example11/reference/al.out b/examples/example11/reference/al.out index 61ef86de8..c02fa100c 100644 --- a/examples/example11/reference/al.out +++ b/examples/example11/reference/al.out @@ -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)