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All examples, excepted examples 13 and 22 that might be affected by the 

last pacth, updated - some output names changed to more explicit ones


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2455 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2005-11-10 11:35:54 +00:00
parent 7b7e0ae358
commit 3a12d680e7
150 changed files with 22291 additions and 19716 deletions
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38
examples/example01/reference/al.band.cg.out
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@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:31: 5
Today is 10Nov2005 at 2:36:25
Ultrasoft (Vanderbilt) Pseudopotentials
@ -94,7 +94,7 @@
CG style diagonalization
ethr = 3.33E-08, avg # of iterations = 7.5
total cpu time spent up to now is 0.72 secs
total cpu time spent up to now is 0.74 secs
End of band structure calculation
@ -212,36 +212,36 @@
Writing output data file al.save
PWSCF : 0.77s CPU time
PWSCF : 0.79s CPU time
init_run : 0.15s CPU
electrons : 0.57s CPU
init_run : 0.14s CPU
electrons : 0.59s CPU
electrons : 0.57s CPU
c_bands : 0.57s CPU
sum_band : 0.03s CPU
electrons : 0.59s CPU
c_bands : 0.59s CPU
sum_band : 0.04s CPU
v_of_rho : 0.01s CPU
c_bands : 0.57s CPU
c_bands : 0.59s CPU
init_us_2 : 0.00s CPU ( 84 calls, 0.000 s avg)
ccgdiagg : 0.57s CPU ( 29 calls, 0.020 s avg)
ccgdiagg : 0.58s CPU ( 29 calls, 0.020 s avg)
sum_band : 0.03s CPU
sum_band : 0.04s CPU
wfcrot1 : 0.09s CPU ( 29 calls, 0.003 s avg)
h_1psi : 0.60s CPU ( 1935 calls, 0.000 s avg)
s_1psi : 0.02s CPU ( 1675 calls, 0.000 s avg)
wfcrot1 : 0.10s CPU ( 29 calls, 0.003 s avg)
h_1psi : 0.61s CPU ( 1935 calls, 0.000 s avg)
s_1psi : 0.01s CPU ( 1675 calls, 0.000 s avg)
cdiaghg : 0.00s CPU ( 29 calls, 0.000 s avg)
h_1psi : 0.60s CPU ( 1935 calls, 0.000 s avg)
h_1psi : 0.61s CPU ( 1935 calls, 0.000 s avg)
init : 0.00s CPU ( 1935 calls, 0.000 s avg)
firstfft : 0.25s CPU ( 1935 calls, 0.000 s avg)
secondfft : 0.24s CPU ( 1935 calls, 0.000 s avg)
add_vuspsi : 0.02s CPU ( 1935 calls, 0.000 s avg)
firstfft : 0.29s CPU ( 1935 calls, 0.000 s avg)
secondfft : 0.29s CPU ( 1935 calls, 0.000 s avg)
add_vuspsi : 0.01s CPU ( 1935 calls, 0.000 s avg)
General routines
ccalbec : 0.01s CPU ( 3610 calls, 0.000 s avg)
cft3 : 0.00s CPU ( 3 calls, 0.000 s avg)
cft3s : 0.47s CPU ( 4094 calls, 0.000 s avg)
cft3s : 0.59s CPU ( 4094 calls, 0.000 s avg)
davcio : 0.00s CPU ( 113 calls, 0.000 s avg)

50
examples/example01/reference/al.band.david.out
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@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:30:25
Today is 10Nov2005 at 2:35:45
Ultrasoft (Vanderbilt) Pseudopotentials
@ -94,7 +94,7 @@
Davidson diagonalization with overlap
ethr = 3.33E-08, avg # of iterations = 7.3
total cpu time spent up to now is 0.75 secs
total cpu time spent up to now is 0.79 secs
End of band structure calculation
@ -212,40 +212,40 @@
Writing output data file al.save
PWSCF : 0.80s CPU time
PWSCF : 0.84s CPU time
init_run : 0.14s CPU
electrons : 0.60s CPU
electrons : 0.64s CPU
electrons : 0.60s CPU
c_bands : 0.60s CPU
sum_band : 0.04s CPU
electrons : 0.64s CPU
c_bands : 0.64s CPU
sum_band : 0.03s CPU
v_of_rho : 0.00s CPU
c_bands : 0.60s CPU
init_us_2 : 0.02s CPU ( 84 calls, 0.000 s avg)
cegterg : 0.59s CPU ( 28 calls, 0.021 s avg)
c_bands : 0.64s CPU
init_us_2 : 0.00s CPU ( 84 calls, 0.000 s avg)
cegterg : 0.63s CPU ( 28 calls, 0.022 s avg)
sum_band : 0.04s CPU
sum_band : 0.03s CPU
wfcrot : 0.07s CPU ( 28 calls, 0.003 s avg)
cegterg : 0.59s CPU ( 28 calls, 0.021 s avg)
h_psi : 0.40s CPU ( 261 calls, 0.002 s avg)
g_psi : 0.00s CPU ( 205 calls, 0.000 s avg)
overlap : 0.02s CPU ( 205 calls, 0.000 s avg)
cdiaghg : 0.20s CPU ( 233 calls, 0.001 s avg)
update : 0.00s CPU ( 205 calls, 0.000 s avg)
last : 0.02s CPU ( 57 calls, 0.000 s avg)
wfcrot : 0.10s CPU ( 28 calls, 0.004 s avg)
cegterg : 0.63s CPU ( 28 calls, 0.022 s avg)
h_psi : 0.50s CPU ( 261 calls, 0.002 s avg)
g_psi : 0.01s CPU ( 205 calls, 0.000 s avg)
overlap : 0.01s CPU ( 205 calls, 0.000 s avg)
cdiaghg : 0.17s CPU ( 233 calls, 0.001 s avg)
update : 0.02s CPU ( 205 calls, 0.000 s avg)
last : 0.00s CPU ( 57 calls, 0.000 s avg)
h_psi : 0.40s CPU ( 261 calls, 0.002 s avg)
h_psi : 0.50s CPU ( 261 calls, 0.002 s avg)
init : 0.00s CPU ( 261 calls, 0.000 s avg)
firstfft : 0.21s CPU ( 1614 calls, 0.000 s avg)
secondfft : 0.19s CPU ( 1614 calls, 0.000 s avg)
add_vuspsi : 0.00s CPU ( 261 calls, 0.000 s avg)
firstfft : 0.23s CPU ( 1614 calls, 0.000 s avg)
secondfft : 0.23s CPU ( 1614 calls, 0.000 s avg)
add_vuspsi : 0.01s CPU ( 261 calls, 0.000 s avg)
General routines
ccalbec : 0.00s CPU ( 261 calls, 0.000 s avg)
ccalbec : 0.01s CPU ( 261 calls, 0.000 s avg)
cft3 : 0.00s CPU ( 3 calls, 0.000 s avg)
cft3s : 0.40s CPU ( 3452 calls, 0.000 s avg)
cft3s : 0.46s CPU ( 3452 calls, 0.000 s avg)
davcio : 0.01s CPU ( 112 calls, 0.000 s avg)

50
examples/example01/reference/al.scf.cg.out
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@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:31: 3
Today is 10Nov2005 at 2:36:23
Ultrasoft (Vanderbilt) Pseudopotentials
@ -136,7 +136,7 @@
CG style diagonalization
ethr = 1.96E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.96 secs
total cpu time spent up to now is 0.98 secs
total energy = -4.18729194 ryd
estimated scf accuracy < 0.00573034 ryd
@ -145,7 +145,7 @@
CG style diagonalization
ethr = 1.91E-04, avg # of iterations = 3.1
total cpu time spent up to now is 1.38 secs
total cpu time spent up to now is 1.42 secs
total energy = -4.18732257 ryd
estimated scf accuracy < 0.00049037 ryd
@ -154,7 +154,7 @@
CG style diagonalization
ethr = 1.63E-05, avg # of iterations = 3.3
total cpu time spent up to now is 1.83 secs
total cpu time spent up to now is 1.88 secs
End of self-consistent calculation
@ -429,39 +429,39 @@
Writing output data file al.save
PWSCF : 1.95s CPU time
PWSCF : 1.99s CPU time
init_run : 0.24s CPU
electrons : 1.59s CPU
electrons : 1.63s CPU
forces : 0.01s CPU
stress : 0.07s CPU
electrons : 1.59s CPU
c_bands : 1.34s CPU ( 4 calls, 0.335 s avg)
sum_band : 0.24s CPU ( 4 calls, 0.060 s avg)
electrons : 1.63s CPU
c_bands : 1.39s CPU ( 4 calls, 0.347 s avg)
sum_band : 0.23s CPU ( 4 calls, 0.058 s avg)
v_of_rho : 0.00s CPU ( 4 calls, 0.000 s avg)
mix_rho : 0.00s CPU ( 4 calls, 0.000 s avg)
c_bands : 1.34s CPU ( 4 calls, 0.335 s avg)
init_us_2 : 0.06s CPU ( 660 calls, 0.000 s avg)
ccgdiagg : 1.10s CPU ( 240 calls, 0.005 s avg)
c_bands : 1.39s CPU ( 4 calls, 0.347 s avg)
init_us_2 : 0.05s CPU ( 660 calls, 0.000 s avg)
ccgdiagg : 1.15s CPU ( 240 calls, 0.005 s avg)
sum_band : 0.24s CPU ( 4 calls, 0.060 s avg)
sum_band : 0.23s CPU ( 4 calls, 0.058 s avg)
wfcrot1 : 0.36s CPU ( 180 calls, 0.002 s avg)
h_1psi : 1.33s CPU ( 4628 calls, 0.000 s avg)
s_1psi : 0.03s CPU ( 3368 calls, 0.000 s avg)
wfcrot1 : 0.42s CPU ( 180 calls, 0.002 s avg)
h_1psi : 1.43s CPU ( 4628 calls, 0.000 s avg)
s_1psi : 0.02s CPU ( 3368 calls, 0.000 s avg)
cdiaghg : 0.00s CPU ( 180 calls, 0.000 s avg)
h_1psi : 1.33s CPU ( 4628 calls, 0.000 s avg)
init : 0.02s CPU ( 4628 calls, 0.000 s avg)
firstfft : 0.53s CPU ( 4628 calls, 0.000 s avg)
secondfft : 0.59s CPU ( 4628 calls, 0.000 s avg)
add_vuspsi : 0.05s CPU ( 4628 calls, 0.000 s avg)
h_1psi : 1.43s CPU ( 4628 calls, 0.000 s avg)
init : 0.01s CPU ( 4628 calls, 0.000 s avg)
firstfft : 0.58s CPU ( 4628 calls, 0.000 s avg)
secondfft : 0.65s CPU ( 4628 calls, 0.000 s avg)
add_vuspsi : 0.02s CPU ( 4628 calls, 0.000 s avg)
General routines
ccalbec : 0.06s CPU ( 8116 calls, 0.000 s avg)
cft3 : 0.01s CPU ( 22 calls, 0.000 s avg)
cft3s : 1.18s CPU ( 10696 calls, 0.000 s avg)
davcio : 0.03s CPU ( 900 calls, 0.000 s avg)
ccalbec : 0.05s CPU ( 8116 calls, 0.000 s avg)
cft3 : 0.00s CPU ( 22 calls, 0.000 s avg)
cft3s : 1.32s CPU ( 10696 calls, 0.000 s avg)
davcio : 0.00s CPU ( 900 calls, 0.000 s avg)

52
examples/example01/reference/al.scf.david.out
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@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:30:23
Today is 10Nov2005 at 2:35:43
Ultrasoft (Vanderbilt) Pseudopotentials
@ -429,43 +429,43 @@
Writing output data file al.save
PWSCF : 1.85s CPU time
PWSCF : 1.86s CPU time
init_run : 0.24s CPU
electrons : 1.50s CPU
init_run : 0.25s CPU
electrons : 1.51s CPU
forces : 0.01s CPU
stress : 0.07s CPU
electrons : 1.50s CPU
c_bands : 1.24s CPU ( 4 calls, 0.310 s avg)
sum_band : 0.24s CPU ( 4 calls, 0.060 s avg)
v_of_rho : 0.00s CPU ( 4 calls, 0.000 s avg)
electrons : 1.51s CPU
c_bands : 1.25s CPU ( 4 calls, 0.312 s avg)
sum_band : 0.23s CPU ( 4 calls, 0.057 s avg)
v_of_rho : 0.02s CPU ( 4 calls, 0.005 s avg)
mix_rho : 0.00s CPU ( 4 calls, 0.000 s avg)
c_bands : 1.24s CPU ( 4 calls, 0.310 s avg)
init_us_2 : 0.01s CPU ( 660 calls, 0.000 s avg)
cegterg : 1.20s CPU ( 240 calls, 0.005 s avg)
c_bands : 1.25s CPU ( 4 calls, 0.312 s avg)
init_us_2 : 0.04s CPU ( 660 calls, 0.000 s avg)
cegterg : 1.21s CPU ( 240 calls, 0.005 s avg)
sum_band : 0.24s CPU ( 4 calls, 0.060 s avg)
sum_band : 0.23s CPU ( 4 calls, 0.057 s avg)
wfcrot : 0.18s CPU ( 60 calls, 0.003 s avg)
cegterg : 1.20s CPU ( 240 calls, 0.005 s avg)
h_psi : 1.05s CPU ( 703 calls, 0.001 s avg)
wfcrot : 0.17s CPU ( 60 calls, 0.003 s avg)
cegterg : 1.21s CPU ( 240 calls, 0.005 s avg)
h_psi : 1.17s CPU ( 703 calls, 0.002 s avg)
g_psi : 0.01s CPU ( 403 calls, 0.000 s avg)
overlap : 0.05s CPU ( 403 calls, 0.000 s avg)
cdiaghg : 0.19s CPU ( 643 calls, 0.000 s avg)
overlap : 0.02s CPU ( 403 calls, 0.000 s avg)
cdiaghg : 0.15s CPU ( 643 calls, 0.000 s avg)
update : 0.02s CPU ( 403 calls, 0.000 s avg)
last : 0.02s CPU ( 240 calls, 0.000 s avg)
last : 0.00s CPU ( 240 calls, 0.000 s avg)
h_psi : 1.05s CPU ( 703 calls, 0.001 s avg)
h_psi : 1.17s CPU ( 703 calls, 0.002 s avg)
init : 0.00s CPU ( 703 calls, 0.000 s avg)
firstfft : 0.50s CPU ( 3821 calls, 0.000 s avg)
secondfft : 0.47s CPU ( 3821 calls, 0.000 s avg)
add_vuspsi : 0.02s CPU ( 703 calls, 0.000 s avg)
firstfft : 0.60s CPU ( 3821 calls, 0.000 s avg)
secondfft : 0.44s CPU ( 3821 calls, 0.000 s avg)
add_vuspsi : 0.03s CPU ( 703 calls, 0.000 s avg)
General routines
ccalbec : 0.00s CPU ( 823 calls, 0.000 s avg)
cft3 : 0.01s CPU ( 22 calls, 0.000 s avg)
cft3s : 1.04s CPU ( 9082 calls, 0.000 s avg)
davcio : 0.02s CPU ( 900 calls, 0.000 s avg)
ccalbec : 0.04s CPU ( 823 calls, 0.000 s avg)
cft3 : 0.02s CPU ( 22 calls, 0.001 s avg)
cft3s : 1.08s CPU ( 9082 calls, 0.000 s avg)
davcio : 0.03s CPU ( 900 calls, 0.000 s avg)

110
examples/example01/reference/cu.band.cg.out
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@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:31:14
Today is 10Nov2005 at 2:36:35
Ultrasoft (Vanderbilt) Pseudopotentials
@ -100,160 +100,160 @@
Band Structure Calculation
CG style diagonalization
ethr = 9.09E-09, avg # of iterations = 18.8
ethr = 9.09E-09, avg # of iterations = 19.4
total cpu time spent up to now is 2.84 secs
total cpu time spent up to now is 2.90 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 band energies (ev):
4.9905 11.2125 11.2125 11.2125 12.1022 12.1022 38.8598 41.0141
4.9905 11.2123 11.2123 11.2123 12.1019 12.1019 38.8598 41.0141
k = 0.0000 0.0000 0.1000 band energies (ev):
5.1161 11.1740 11.2439 11.2439 12.0672 12.1165 38.3444 39.7402
5.1161 11.1738 11.2437 11.2437 12.0669 12.1162 38.3445 39.7401
k = 0.0000 0.0000 0.2000 band energies (ev):
5.4882 11.0628 11.3371 11.3371 11.9687 12.1581 37.3091 37.7418
5.4882 11.0626 11.3369 11.3369 11.9685 12.1579 37.3090 37.7418
k = 0.0000 0.0000 0.3000 band energies (ev):
6.0908 10.8915 11.4884 11.4884 11.8272 12.2232 35.7823 35.7823
6.0908 10.8912 11.4882 11.4882 11.8269 12.2230 35.7823 35.7823
k = 0.0000 0.0000 0.4000 band energies (ev):
6.8877 10.6781 11.6874 11.6904 11.6904 12.3056 33.9687 33.9687
6.8877 10.6779 11.6871 11.6901 11.6901 12.3053 33.9686 33.9686
k = 0.0000 0.0000 0.5000 band energies (ev):
7.7953 10.4453 11.6429 11.9311 11.9311 12.3973 32.3411 32.3411
7.7953 10.4450 11.6427 11.9308 11.9308 12.3970 32.3411 32.3411
k = 0.0000 0.0000 0.6000 band energies (ev):
8.6224 10.2162 11.8922 12.1926 12.1926 12.4896 30.7583 30.9315
8.6223 10.2160 11.8920 12.1923 12.1923 12.4893 30.7582 30.9315
k = 0.0000 0.0000 0.7000 band energies (ev):
9.1080 10.0127 12.4490 12.4490 12.5736 12.6885 27.8405 29.7736
9.1079 10.0125 12.4488 12.4488 12.5733 12.6884 27.8405 29.7736
k = 0.0000 0.0000 0.8000 band energies (ev):
9.2583 9.8534 12.6403 12.6690 12.6690 13.9759 25.1941 28.9053
9.2582 9.8532 12.6400 12.6687 12.6687 13.9758 25.1940 28.9053
k = 0.0000 0.0000 0.9000 band energies (ev):
9.2720 9.7520 12.6832 12.8191 12.8191 15.3588 23.0601 28.3645
9.2718 9.7518 12.6830 12.8188 12.8188 15.3588 23.0600 28.3645
k = 0.0000 0.0000 1.0000 band energies (ev):
9.2665 9.7176 12.6982 12.8727 12.8727 16.0648 22.1127 28.1805
9.2663 9.7174 12.6979 12.8725 12.8725 16.0648 22.1126 28.1805
k = 0.0000 0.0000 0.0000 band energies (ev):
4.9905 11.2125 11.2125 11.2125 12.1022 12.1022 38.8598 41.0141
4.9905 11.2123 11.2123 11.2123 12.1019 12.1019 38.8598 41.0141
k = 0.0000 0.1000 0.1000 band energies (ev):
5.2408 11.1534 11.2586 11.2707 12.0580 12.1096 37.2050 38.2102
5.2408 11.1531 11.2584 11.2705 12.0577 12.1094 37.2050 38.2102
k = 0.0000 0.2000 0.2000 band energies (ev):
5.9709 11.0011 11.3816 11.3912 11.9464 12.1830 33.7508 34.5141
5.9709 11.0009 11.3814 11.3909 11.9462 12.1828 33.7508 34.5141
k = 0.0000 0.3000 0.3000 band energies (ev):
7.1067 10.8199 11.3777 11.5935 11.8197 12.4687 30.4034 31.1653
7.1067 10.8197 11.3775 11.5932 11.8195 12.4684 30.4034 31.1653
k = 0.0000 0.4000 0.4000 band energies (ev):
8.4634 10.6908 11.2005 11.7394 11.8407 13.0735 27.3500 28.3109
8.4634 10.6905 11.2003 11.7392 11.8405 13.0732 27.3500 28.3108
k = 0.0000 0.5000 0.5000 band energies (ev):
9.6309 10.6874 10.9047 11.7542 12.1041 14.2128 24.5993 26.0272
9.6308 10.6872 10.9045 11.7540 12.1038 14.2126 24.5992 26.0271
k = 0.0000 0.6000 0.6000 band energies (ev):
10.1594 10.5476 10.8649 11.8847 12.3557 16.2006 22.1427 24.3533
10.1593 10.5474 10.8647 11.8845 12.3554 16.2004 22.1426 24.3532
k = 0.0000 0.7000 0.7000 band energies (ev):
10.0497 10.2437 11.2493 12.1141 12.5720 18.9517 19.9771 23.2608
10.0495 10.2435 11.2491 12.1138 12.5717 18.9517 19.9771 23.2607
k = 0.0000 0.8000 0.8000 band energies (ev):
9.6841 9.9916 11.8284 12.3854 12.7362 18.1253 22.0063 22.8491
9.6839 9.9914 11.8282 12.3852 12.7359 18.1253 22.0063 22.8490
k = 0.0000 0.9000 0.9000 band energies (ev):
9.3821 9.7910 12.4990 12.6102 12.8381 16.6922 22.1964 25.8682
9.3820 9.7908 12.4987 12.6099 12.8378 16.6922 22.1963 25.8681
k = 0.0000 1.0000 1.0000 band energies (ev):
9.2665 9.7176 12.6982 12.8727 12.8727 16.0648 22.1127 28.1805
9.2663 9.7174 12.6979 12.8725 12.8725 16.0648 22.1126 28.1805
k = 0.0000 0.0000 0.0000 band energies (ev):
4.9905 11.2125 11.2125 11.2125 12.1022 12.1022 38.8598 41.0141
4.9905 11.2123 11.2123 11.2123 12.1019 12.1019 38.8598 41.0141
k = 0.1000 0.1000 0.1000 band energies (ev):
5.3645 11.1353 11.2825 11.2825 12.0781 12.0781 35.6755 39.3797
5.3645 11.1351 11.2823 11.2823 12.0779 12.0779 35.6754 39.3797
k = 0.2000 0.2000 0.2000 band energies (ev):
6.4310 10.9845 11.3870 11.3870 12.1032 12.1032 30.1340 38.8272
6.4310 10.9843 11.3867 11.3867 12.1030 12.1030 30.1340 38.8271
k = 0.3000 0.3000 0.3000 band energies (ev):
7.9101 11.0749 11.3393 11.3393 12.3296 12.3296 25.0886 38.0390
7.9101 11.0747 11.3391 11.3391 12.3294 12.3294 25.0885 38.0351
k = 0.4000 0.4000 0.4000 band energies (ev):
8.9178 11.2274 11.2274 12.1747 12.6024 12.6024 20.8539 37.3024
8.9177 11.2272 11.2272 12.1746 12.6021 12.6021 20.8538 37.3025
k = 0.5000 0.5000 0.5000 band energies (ev):
9.1199 11.1779 11.1779 12.7179 12.7179 13.4642 18.6476 37.0204
9.1198 11.1777 11.1777 12.7176 12.7176 13.4642 18.6475 37.0205
Writing output data file cu.save
PWSCF : 3.01s CPU time
PWSCF : 3.06s CPU time
init_run : 1.06s CPU
electrons : 1.75s CPU
init_run : 1.05s CPU
electrons : 1.81s CPU
electrons : 1.75s CPU
c_bands : 1.75s CPU
sum_band : 0.15s CPU
v_of_rho : 0.02s CPU
newd : 0.06s CPU
electrons : 1.81s CPU
c_bands : 1.81s CPU
sum_band : 0.14s CPU
v_of_rho : 0.01s CPU
newd : 0.07s CPU
c_bands : 1.75s CPU
init_us_2 : 0.02s CPU ( 84 calls, 0.000 s avg)
ccgdiagg : 1.63s CPU ( 63 calls, 0.026 s avg)
c_bands : 1.81s CPU
init_us_2 : 0.01s CPU ( 84 calls, 0.000 s avg)
ccgdiagg : 1.65s CPU ( 66 calls, 0.025 s avg)
sum_band : 0.15s CPU
sum_band : 0.14s CPU
becsum : 0.00s CPU ( 28 calls, 0.000 s avg)
addusdens : 0.06s CPU
wfcrot1 : 0.20s CPU ( 63 calls, 0.003 s avg)
h_1psi : 1.52s CPU ( 4360 calls, 0.000 s avg)
s_1psi : 0.16s CPU ( 3856 calls, 0.000 s avg)
cdiaghg : 0.04s CPU ( 63 calls, 0.001 s avg)
wfcrot1 : 0.24s CPU ( 66 calls, 0.004 s avg)
h_1psi : 1.61s CPU ( 4499 calls, 0.000 s avg)
s_1psi : 0.06s CPU ( 3971 calls, 0.000 s avg)
cdiaghg : 0.03s CPU ( 66 calls, 0.000 s avg)
h_1psi : 1.52s CPU ( 4360 calls, 0.000 s avg)
init : 0.00s CPU ( 4360 calls, 0.000 s avg)
firstfft : 0.43s CPU ( 4360 calls, 0.000 s avg)
secondfft : 0.78s CPU ( 4360 calls, 0.000 s avg)
add_vuspsi : 0.04s CPU ( 4360 calls, 0.000 s avg)
h_1psi : 1.61s CPU ( 4499 calls, 0.000 s avg)
init : 0.01s CPU ( 4499 calls, 0.000 s avg)
firstfft : 0.58s CPU ( 4499 calls, 0.000 s avg)
secondfft : 0.65s CPU ( 4499 calls, 0.000 s avg)
add_vuspsi : 0.07s CPU ( 4499 calls, 0.000 s avg)
General routines
ccalbec : 0.11s CPU ( 8244 calls, 0.000 s avg)
ccalbec : 0.07s CPU ( 8498 calls, 0.000 s avg)
cft3 : 0.02s CPU ( 7 calls, 0.003 s avg)
cft3s : 1.15s CPU ( 8946 calls, 0.000 s avg)
cft3s : 1.21s CPU ( 9224 calls, 0.000 s avg)
interpolate : 0.01s CPU ( 2 calls, 0.005 s avg)
davcio : 0.01s CPU ( 147 calls, 0.000 s avg)
davcio : 0.01s CPU ( 150 calls, 0.000 s avg)

107
examples/example01/reference/cu.band.david.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:30:33
Today is 10Nov2005 at 2:35:52
Ultrasoft (Vanderbilt) Pseudopotentials
@ -101,59 +101,60 @@
Band Structure Calculation
Davidson diagonalization with overlap
WARNING: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged
ethr = 9.09E-09, avg # of iterations = 12.5
total cpu time spent up to now is 2.07 secs
total cpu time spent up to now is 2.08 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 band energies (ev):
4.9905 11.2120 11.2120 11.2120 12.1017 12.1017 38.8598 41.0140
4.9905 11.2121 11.2121 11.2121 12.1017 12.1017 38.8598 41.0140
k = 0.0000 0.0000 0.1000 band energies (ev):
5.1161 11.1735 11.2435 11.2435 12.0667 12.1160 38.3445 39.7401
5.1161 11.1736 11.2435 11.2435 12.0667 12.1160 38.3445 39.7401
k = 0.0000 0.0000 0.2000 band energies (ev):
5.4882 11.0624 11.3366 11.3366 11.9682 12.1576 37.3090 37.7417
5.4882 11.0624 11.3367 11.3367 11.9683 12.1577 37.3090 37.7417
k = 0.0000 0.0000 0.3000 band energies (ev):
6.0908 10.8910 11.4879 11.4879 11.8267 12.2227 35.7823 35.7823
6.0908 10.8910 11.4880 11.4880 11.8267 12.2227 35.7823 35.7823
k = 0.0000 0.0000 0.4000 band energies (ev):
6.8877 10.6777 11.6869 11.6899 11.6899 12.3050 33.9686 33.9686
6.8877 10.6777 11.6869 11.6899 11.6899 12.3051 33.9686 33.9686
k = 0.0000 0.0000 0.5000 band energies (ev):
7.7953 10.4448 11.6425 11.9306 11.9306 12.3968 32.3410 32.3410
7.7953 10.4449 11.6425 11.9306 11.9306 12.3968 32.3410 32.3410
k = 0.0000 0.0000 0.6000 band energies (ev):
8.6223 10.2158 11.8919 12.1921 12.1921 12.4890 30.7582 30.9314
8.6223 10.2158 11.8919 12.1921 12.1921 12.4891 30.7582 30.9314
k = 0.0000 0.0000 0.7000 band energies (ev):
9.1078 10.0123 12.4485 12.4485 12.5730 12.6883 27.8404 29.7736
9.1078 10.0124 12.4485 12.4485 12.5731 12.6883 27.8404 29.7736
k = 0.0000 0.0000 0.8000 band energies (ev):
9.2580 9.8529 12.6397 12.6685 12.6685 13.9758 25.1940 28.9053
9.2580 9.8530 12.6398 12.6685 12.6685 13.9758 25.1940 28.9053
k = 0.0000 0.0000 0.9000 band energies (ev):
9.2717 9.7516 12.6827 12.8185 12.8185 15.3588 23.0599 28.3645
9.2717 9.7517 12.6828 12.8186 12.8186 15.3588 23.0599 28.3645
k = 0.0000 0.0000 1.0000 band energies (ev):
9.2661 9.7172 12.6976 12.8722 12.8722 16.0648 22.1125 28.1805
9.2662 9.7172 12.6977 12.8722 12.8722 16.0648 22.1125 28.1805
k = 0.0000 0.0000 0.0000 band energies (ev):
4.9905 11.2120 11.2120 11.2120 12.1017 12.1017 38.8598 41.0140
4.9905 11.2121 11.2121 11.2121 12.1017 12.1017 38.8598 41.0140
k = 0.0000 0.1000 0.1000 band energies (ev):
@ -161,31 +162,31 @@
k = 0.0000 0.2000 0.2000 band energies (ev):
5.9709 11.0007 11.3812 11.3907 11.9459 12.1825 33.7507 34.5141
5.9709 11.0007 11.3812 11.3907 11.9460 12.1825 33.7507 34.5141
k = 0.0000 0.3000 0.3000 band energies (ev):
7.1067 10.8194 11.3772 11.5930 11.8192 12.4681 30.4033 31.1652
7.1067 10.8195 11.3773 11.5930 11.8193 12.4682 30.4033 31.1652
k = 0.0000 0.4000 0.4000 band energies (ev):
8.4634 10.6903 11.2001 11.7389 11.8402 13.0730 27.3499 28.3108
8.4634 10.6904 11.2001 11.7390 11.8403 13.0730 27.3499 28.3108
k = 0.0000 0.5000 0.5000 band energies (ev):
9.6307 10.6870 10.9043 11.7537 12.1036 14.2124 24.5992 26.0271
9.6307 10.6870 10.9043 11.7538 12.1036 14.2125 24.5992 26.0271
k = 0.0000 0.6000 0.6000 band energies (ev):
10.1591 10.5472 10.8645 11.8842 12.3551 16.2003 22.1426 24.3532
10.1591 10.5472 10.8645 11.8843 12.3552 16.2003 22.1426 24.3532
k = 0.0000 0.7000 0.7000 band energies (ev):
10.0493 10.2433 11.2489 12.1136 12.5715 18.9516 19.9770 23.2606
10.0494 10.2433 11.2489 12.1136 12.5715 18.9516 19.9770 23.2607
k = 0.0000 0.8000 0.8000 band energies (ev):
9.6837 9.9912 11.8280 12.3849 12.7356 18.1252 22.0062 22.8489
9.6838 9.9913 11.8280 12.3849 12.7357 18.1252 22.0062 22.8490
k = 0.0000 0.9000 0.9000 band energies (ev):
@ -193,73 +194,73 @@
k = 0.0000 1.0000 1.0000 band energies (ev):
9.2661 9.7172 12.6976 12.8722 12.8722 16.0648 22.1125 28.1805
9.2662 9.7172 12.6977 12.8722 12.8722 16.0648 22.1125 28.1805
k = 0.0000 0.0000 0.0000 band energies (ev):
4.9905 11.2120 11.2120 11.2120 12.1017 12.1017 38.8598 41.0140
4.9905 11.2121 11.2121 11.2121 12.1017 12.1017 38.8598 41.0140
k = 0.1000 0.1000 0.1000 band energies (ev):
5.3645 11.1348 11.2820 11.2820 12.0776 12.0776 35.6754 39.3798
5.3645 11.1349 11.2821 11.2821 12.0777 12.0777 35.6754 39.3798
k = 0.2000 0.2000 0.2000 band energies (ev):
6.4310 10.9841 11.3865 11.3865 12.1027 12.1027 30.1339 38.8270
6.4310 10.9841 11.3865 11.3865 12.1028 12.1028 30.1339 38.8271
k = 0.3000 0.3000 0.3000 band energies (ev):
7.9101 11.0745 11.3389 11.3389 12.3291 12.3291 25.0884 38.0351
7.9101 11.0746 11.3389 11.3389 12.3292 12.3292 25.0885 38.0351
k = 0.4000 0.4000 0.4000 band energies (ev):
8.9176 11.2269 11.2269 12.1745 12.6019 12.6019 20.8537 37.3025
8.9176 11.2270 11.2270 12.1746 12.6019 12.6019 20.8537 37.3025
k = 0.5000 0.5000 0.5000 band energies (ev):
9.1196 11.1774 11.1774 12.7174 12.7174 13.4642 18.6473 37.0205
9.1197 11.1775 11.1775 12.7174 12.7174 13.4642 18.6474 37.0205
Writing output data file cu.save
PWSCF : 2.24s CPU time
PWSCF : 2.25s CPU time
init_run : 1.05s CPU
electrons : 0.99s CPU
init_run : 1.06s CPU
electrons : 1.00s CPU
electrons : 0.99s CPU
c_bands : 0.98s CPU
electrons : 1.00s CPU
c_bands : 0.99s CPU
sum_band : 0.14s CPU
v_of_rho : 0.01s CPU
v_of_rho : 0.02s CPU
newd : 0.07s CPU
c_bands : 0.98s CPU
init_us_2 : 0.02s CPU ( 84 calls, 0.000 s avg)
cegterg : 0.97s CPU ( 29 calls, 0.033 s avg)
c_bands : 0.99s CPU
init_us_2 : 0.04s CPU ( 84 calls, 0.000 s avg)
cegterg : 0.98s CPU ( 30 calls, 0.033 s avg)
sum_band : 0.14s CPU
becsum : 0.00s CPU ( 28 calls, 0.000 s avg)
addusdens : 0.06s CPU
wfcrot : 0.09s CPU ( 28 calls, 0.003 s avg)
cegterg : 0.97s CPU ( 29 calls, 0.033 s avg)
h_psi : 0.61s CPU ( 406 calls, 0.002 s avg)
g_psi : 0.01s CPU ( 349 calls, 0.000 s avg)
overlap : 0.03s CPU ( 349 calls, 0.000 s avg)
cdiaghg : 0.23s CPU ( 377 calls, 0.001 s avg)
update : 0.03s CPU ( 349 calls, 0.000 s avg)
last : 0.03s CPU ( 70 calls, 0.000 s avg)
cegterg : 0.98s CPU ( 30 calls, 0.033 s avg)
h_psi : 0.57s CPU ( 409 calls, 0.001 s avg)
g_psi : 0.01s CPU ( 351 calls, 0.000 s avg)
overlap : 0.06s CPU ( 351 calls, 0.000 s avg)
cdiaghg : 0.23s CPU ( 379 calls, 0.001 s avg)
update : 0.07s CPU ( 351 calls, 0.000 s avg)
last : 0.05s CPU ( 69 calls, 0.001 s avg)
h_psi : 0.61s CPU ( 406 calls, 0.002 s avg)
init : 0.01s CPU ( 406 calls, 0.000 s avg)
firstfft : 0.26s CPU ( 1812 calls, 0.000 s avg)
secondfft : 0.25s CPU ( 1812 calls, 0.000 s avg)
add_vuspsi : 0.03s CPU ( 406 calls, 0.000 s avg)
s_psi : 0.03s CPU ( 406 calls, 0.000 s avg)
h_psi : 0.57s CPU ( 409 calls, 0.001 s avg)
init : 0.01s CPU ( 409 calls, 0.000 s avg)
firstfft : 0.26s CPU ( 1828 calls, 0.000 s avg)
secondfft : 0.18s CPU ( 1828 calls, 0.000 s avg)
add_vuspsi : 0.07s CPU ( 409 calls, 0.000 s avg)
s_psi : 0.03s CPU ( 409 calls, 0.000 s avg)
General routines
ccalbec : 0.01s CPU ( 434 calls, 0.000 s avg)
ccalbec : 0.01s CPU ( 437 calls, 0.000 s avg)
cft3 : 0.02s CPU ( 7 calls, 0.003 s avg)
cft3s : 0.49s CPU ( 3850 calls, 0.000 s avg)
cft3s : 0.45s CPU ( 3882 calls, 0.000 s avg)
interpolate : 0.01s CPU ( 2 calls, 0.005 s avg)
davcio : 0.00s CPU ( 113 calls, 0.000 s avg)
davcio : 0.00s CPU ( 114 calls, 0.000 s avg)

256
examples/example01/reference/cu.scf.cg.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:31: 6
Today is 10Nov2005 at 2:36:26
Ultrasoft (Vanderbilt) Pseudopotentials
@ -58,7 +58,7 @@
number of k points= 29 gaussian broad. (ryd)= 0.0200 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039063
k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500
@ -105,231 +105,249 @@
iteration # 1 ecut= 25.00 ryd beta=0.70
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 4.9
ethr = 1.00E-02, avg # of iterations = 5.0
total cpu time spent up to now is 1.99 secs
total cpu time spent up to now is 2.01 secs
total energy = -87.74466728 ryd
estimated scf accuracy < 0.21106097 ryd
total energy = -87.74210661 ryd
estimated scf accuracy < 0.21465741 ryd
iteration # 2 ecut= 25.00 ryd beta=0.70
CG style diagonalization
ethr = 1.92E-03, avg # of iterations = 3.0
ethr = 1.95E-03, avg # of iterations = 3.0
total cpu time spent up to now is 2.61 secs
total cpu time spent up to now is 2.63 secs
total energy = -87.81398107 ryd
estimated scf accuracy < 0.14410116 ryd
total energy = -87.81317563 ryd
estimated scf accuracy < 0.14982338 ryd
iteration # 3 ecut= 25.00 ryd beta=0.70
CG style diagonalization
ethr = 1.31E-03, avg # of iterations = 3.0
ethr = 1.36E-03, avg # of iterations = 3.0
total cpu time spent up to now is 3.22 secs
total cpu time spent up to now is 3.25 secs
total energy = -87.83959329 ryd
estimated scf accuracy < 0.00053635 ryd
total energy = -87.83956454 ryd
estimated scf accuracy < 0.00060117 ryd
iteration # 4 ecut= 25.00 ryd beta=0.70
CG style diagonalization
ethr = 4.88E-06, avg # of iterations = 4.7
ethr = 5.47E-06, avg # of iterations = 4.6
total cpu time spent up to now is 4.05 secs
total cpu time spent up to now is 4.07 secs
total energy = -87.84029383 ryd
estimated scf accuracy < 0.00051406 ryd
total energy = -87.84029526 ryd
estimated scf accuracy < 0.00051996 ryd
iteration # 5 ecut= 25.00 ryd beta=0.70
CG style diagonalization
ethr = 4.67E-06, avg # of iterations = 3.0
ethr = 4.73E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.66 secs
total cpu time spent up to now is 4.69 secs
total energy = -87.84038713 ryd
estimated scf accuracy < 0.00000333 ryd
total energy = -87.84038750 ryd
estimated scf accuracy < 0.00000518 ryd
iteration # 6 ecut= 25.00 ryd beta=0.70
CG style diagonalization
ethr = 3.03E-08, avg # of iterations = 3.0
ethr = 4.71E-08, avg # of iterations = 3.0
total cpu time spent up to now is 5.28 secs
total cpu time spent up to now is 5.32 secs
total energy = -87.84038861 ryd
estimated scf accuracy < 0.00000050 ryd
total energy = -87.84038823 ryd
estimated scf accuracy < 0.00000144 ryd
iteration # 7 ecut= 25.00 ryd beta=0.70
CG style diagonalization
ethr = 4.58E-09, avg # of iterations = 3.0
ethr = 1.31E-08, avg # of iterations = 3.0
total cpu time spent up to now is 5.89 secs
total cpu time spent up to now is 5.95 secs
total energy = -87.84038889 ryd
estimated scf accuracy < 0.00000035 ryd
estimated scf accuracy < 0.00000037 ryd
iteration # 8 ecut= 25.00 ryd beta=0.70
CG style diagonalization
ethr = 3.16E-09, avg # of iterations = 3.0
ethr = 3.38E-09, avg # of iterations = 3.0
total cpu time spent up to now is 6.49 secs
total cpu time spent up to now is 6.57 secs
total energy = -87.84038897 ryd
estimated scf accuracy < 0.00000002 ryd
iteration # 9 ecut= 25.00 ryd beta=0.70
CG style diagonalization
ethr = 1.39E-10, avg # of iterations = 3.0
total cpu time spent up to now is 7.20 secs
total energy = -87.84038897 ryd
estimated scf accuracy < 0.00000004 ryd
iteration # 10 ecut= 25.00 ryd beta=0.70
CG style diagonalization
ethr = 1.39E-10, avg # of iterations = 3.0
total cpu time spent up to now is 7.81 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9905 11.2117 11.2117 11.2117 12.1013 12.1013 38.8600 41.0141
41.0141 41.0142
4.9905 11.2118 11.2118 11.2118 12.1014 12.1014 38.8599 41.0141
41.0141 41.0141
k =-0.1250 0.1250-0.1250 ( 165 PWs) bands (ev):
5.5712 11.0968 11.3134 11.3134 12.0708 12.0708 34.2729 39.2721
5.5712 11.0970 11.3136 11.3136 12.0710 12.0710 34.2729 39.2721
39.7099 39.7100
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
7.1561 10.9619 11.3818 11.3818 12.1935 12.1935 27.5302 38.3752
38.3752 38.4658
7.1560 10.9621 11.3819 11.3819 12.1936 12.1936 27.5302 38.3753
38.3753 38.4658
k =-0.3750 0.3750-0.3750 ( 159 PWs) bands (ev):
8.7625 11.2519 11.2519 11.7764 12.5421 12.5421 21.8078 37.4532
8.7625 11.2521 11.2521 11.7764 12.5423 12.5423 21.8078 37.4531
37.7386 37.7386
k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
9.1194 11.1770 11.1770 12.7169 12.7169 13.4642 18.6471 37.0206
9.1195 11.1772 11.1772 12.7171 12.7171 13.4642 18.6472 37.0205
37.6126 37.6126
k = 0.0000 0.2500 0.0000 ( 165 PWs) bands (ev):
5.7623 10.9827 11.4049 11.4049 11.9003 12.1872 36.7472 36.7473
36.7683 38.6746
5.7623 10.9829 11.4051 11.4051 11.9005 12.1873 36.7473 36.7473
36.7683 38.6745
k =-0.1250 0.3750-0.1250 ( 160 PWs) bands (ev):
7.0149 10.7590 11.4421 11.5631 11.9838 12.3193 30.0802 34.8373
36.4467 38.9431
7.0148 10.7592 11.4423 11.5633 11.9840 12.3195 30.0802 34.8373
36.4467 38.9429
k =-0.2500 0.5000-0.2500 ( 158 PWs) bands (ev):
8.7316 10.8357 11.1910 11.4994 12.6047 12.8154 23.9456 34.0877
8.7316 10.8359 11.1911 11.4996 12.6049 12.8156 23.9457 34.0877
34.9390 36.6388
k = 0.6250-0.3750 0.6250 ( 163 PWs) bands (ev):
9.3902 10.9730 11.3803 11.6282 12.7290 14.6437 19.3257 32.8152
34.6306 36.4070
9.3903 10.9732 11.3805 11.6283 12.7292 14.6438 19.3258 32.8152
34.6307 36.4070
k = 0.5000-0.2500 0.5000 ( 161 PWs) bands (ev):
9.3179 11.0466 11.3795 11.4898 12.4957 14.0605 20.5873 31.5905
36.5333 37.3117
9.3180 11.0467 11.3797 11.4899 12.4959 14.0606 20.5873 31.5906
36.5334 37.3117
k = 0.3750-0.1250 0.3750 ( 159 PWs) bands (ev):
8.2150 10.8163 11.2659 11.5177 12.0422 12.8328 25.8890 31.4966
39.3200 39.7105
8.2150 10.8164 11.2661 11.5179 12.0424 12.8330 25.8890 31.4966
39.3200 39.7106
k = 0.2500 0.0000 0.2500 ( 160 PWs) bands (ev):
6.4959 10.9083 11.4020 11.4842 11.8803 12.2897 32.0433 32.7838
41.5270 42.4821
6.4959 10.9085 11.4022 11.4843 11.8805 12.2899 32.0433 32.7839
41.5269 42.4821
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
7.7953 10.4445 11.6421 11.9302 11.9302 12.3963 32.3410 32.3410
7.7953 10.4446 11.6423 11.9304 11.9304 12.3965 32.3410 32.3410
33.7613 34.5467
k =-0.1250 0.6250-0.1250 ( 162 PWs) bands (ev):
9.0261 10.2436 11.4594 12.0301 12.6332 12.9941 26.9802 30.3553
9.0262 10.2437 11.4595 12.0303 12.6334 12.9943 26.9802 30.3554
31.0996 35.0389
k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
9.7741 10.3372 11.2736 11.9053 12.7607 15.5347 21.6033 27.6769
9.7742 10.3373 11.2738 11.9055 12.7609 15.5348 21.6033 27.6769
31.3031 35.1346
k = 0.6250-0.1250 0.6250 ( 162 PWs) bands (ev):
10.0261 10.5346 11.0774 11.8005 12.5178 16.7783 20.0962 26.0442
32.9728 35.8433
10.0263 10.5348 11.0775 11.8007 12.5180 16.7784 20.0962 26.0442
32.9729 35.8433
k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
9.6306 10.6866 10.9040 11.7533 12.1031 14.2122 24.5991 26.0270
9.6306 10.6868 10.9041 11.7535 12.1033 14.2123 24.5991 26.0270
35.9005 37.3888
k = 0.0000 0.7500 0.0000 ( 162 PWs) bands (ev):
9.2116 9.9258 12.5648 12.5648 12.6086 13.2901 26.4729 29.3008
29.3008 33.3098
9.2117 9.9260 12.5650 12.5650 12.6088 13.2902 26.4730 29.3008
29.3008 33.3099
k = 0.8750-0.1250 0.8750 ( 164 PWs) bands (ev):
9.4574 9.8803 12.2119 12.4810 12.8060 15.9158 23.7248 25.2537
29.0140 34.1907
9.4575 9.8805 12.2120 12.4812 12.8062 15.9159 23.7249 25.2537
29.0140 34.1908
k = 0.7500 0.0000 0.7500 ( 168 PWs) bands (ev):
9.8689 10.1174 11.5169 12.2487 12.6604 19.0085 20.5171 22.9161
9.8691 10.1176 11.5171 12.2489 12.6606 19.0085 20.5171 22.9161
30.3256 34.7850
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
9.2659 9.7168 12.6972 12.8718 12.8718 16.0649 22.1123 28.1805
28.1805 32.9257
9.2660 9.7170 12.6974 12.8720 12.8720 16.0648 22.1124 28.1805
28.1805 32.9255
k =-0.2500 0.5000 0.0000 ( 156 PWs) bands (ev):
8.3853 10.5342 11.2123 11.9394 11.9922 12.8706 28.3807 29.1690
34.7042 39.7260
8.3853 10.5343 11.2125 11.9396 11.9924 12.8707 28.3807 29.1690
34.7042 39.7262
k = 0.6250-0.3750 0.8750 ( 161 PWs) bands (ev):
9.6575 10.6135 10.9348 11.8097 12.4700 14.3854 22.9180 28.5932
31.6523 39.6669
9.6576 10.6136 10.9350 11.8099 12.4702 14.3855 22.9180 28.5932
31.6524 39.6669
k = 0.5000-0.2500 0.7500 ( 164 PWs) bands (ev):
9.8975 10.5964 11.1683 11.6975 12.6582 16.6937 19.1459 29.3164
9.8976 10.5966 11.1685 11.6977 12.6584 16.6937 19.1460 29.3164
29.7929 39.3678
k = 0.7500-0.2500 1.0000 ( 166 PWs) bands (ev):
9.6205 10.1238 11.4254 12.4029 12.5609 14.7943 25.8725 26.6524
27.2682 37.9007
9.6206 10.1240 11.4255 12.4031 12.5611 14.7944 25.8726 26.6525
27.2683 37.9006
k = 0.6250-0.1250 0.8750 ( 161 PWs) bands (ev):
10.0008 10.2737 11.1332 12.1346 12.7441 18.0204 21.2279 24.7964
10.0010 10.2738 11.1333 12.1348 12.7443 18.0204 21.2280 24.7964
27.1037 39.0200
k = 0.5000 0.0000 0.7500 ( 158 PWs) bands (ev):
10.2798 10.4646 10.7103 12.0134 12.5650 17.1296 21.9675 24.2092
28.8762 40.2141
10.2799 10.4647 10.7104 12.0136 12.5652 17.1297 21.9676 24.2092
28.8763 40.2141
k =-0.2500-1.0000 0.0000 ( 164 PWs) bands (ev):
9.6008 9.9540 11.8936 12.4334 12.8720 17.7253 22.3942 24.9313
26.0255 37.2969
9.6009 9.9541 11.8938 12.4336 12.8722 17.7253 22.3943 24.9313
26.0255 37.2970
k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
10.0366 10.6869 10.6869 12.0679 12.8724 20.9537 20.9537 23.1357
24.0565 44.6548
10.0368 10.6870 10.6870 12.0681 12.8726 20.9538 20.9538 23.1358
24.0565 44.6564
the Fermi energy is 14.4911 ev
the Fermi energy is 14.4912 ev
! total energy = -87.84038897 ryd
estimated scf accuracy < 6.2E-09 ryd
! total energy = -87.84038898 ryd
estimated scf accuracy < 1.6E-09 ryd
band energy sum = 9.09867189 ryd
one-electron contribution = -10.24961103 ryd
hartree contribution = 18.89942717 ryd
xc contribution = -14.05792556 ryd
band energy sum = 9.09879928 ryd
one-electron contribution = -10.24947088 ryd
hartree contribution = 18.89925109 ryd
xc contribution = -14.05788949 ryd
ewald contribution = -82.43214130 ryd
correction for metals = -0.00013826 ryd
correction for metals = -0.00013839 ryd
convergence has been achieved
@ -342,51 +360,51 @@
entering subroutine stress ...
total stress (ryd/bohr**3) (kbar) P= -9.44
-0.00006415 0.00000000 0.00000000 -9.44 0.00 0.00
0.00000000 -0.00006415 0.00000000 0.00 -9.44 0.00
0.00000000 0.00000000 -0.00006415 0.00 0.00 -9.44
total stress (ryd/bohr**3) (kbar) P= -9.69
-0.00006584 0.00000000 0.00000000 -9.69 0.00 0.00
0.00000000 -0.00006584 0.00000000 0.00 -9.69 0.00
0.00000000 0.00000000 -0.00006584 0.00 0.00 -9.69
Writing output data file cu.save
PWSCF : 7.36s CPU time
PWSCF : 8.67s CPU time
init_run : 1.10s CPU
electrons : 5.37s CPU
electrons : 6.69s CPU
forces : 0.15s CPU
stress : 0.69s CPU
stress : 0.68s CPU
electrons : 5.37s CPU
c_bands : 3.35s CPU ( 8 calls, 0.419 s avg)
sum_band : 1.24s CPU ( 8 calls, 0.155 s avg)
v_of_rho : 0.09s CPU ( 9 calls, 0.010 s avg)
newd : 0.58s CPU ( 9 calls, 0.064 s avg)
mix_rho : 0.04s CPU ( 8 calls, 0.005 s avg)
electrons : 6.69s CPU
c_bands : 4.14s CPU ( 10 calls, 0.414 s avg)
sum_band : 1.57s CPU ( 10 calls, 0.157 s avg)
v_of_rho : 0.16s CPU ( 11 calls, 0.015 s avg)
newd : 0.75s CPU ( 11 calls, 0.068 s avg)
mix_rho : 0.04s CPU ( 10 calls, 0.004 s avg)
c_bands : 3.35s CPU ( 8 calls, 0.419 s avg)
init_us_2 : 0.11s CPU ( 551 calls, 0.000 s avg)
ccgdiagg : 2.43s CPU ( 232 calls, 0.010 s avg)
c_bands : 4.14s CPU ( 10 calls, 0.414 s avg)
init_us_2 : 0.11s CPU ( 667 calls, 0.000 s avg)
ccgdiagg : 2.94s CPU ( 290 calls, 0.010 s avg)
sum_band : 1.24s CPU ( 8 calls, 0.155 s avg)
becsum : 0.01s CPU ( 232 calls, 0.000 s avg)
addusdens : 0.51s CPU ( 8 calls, 0.064 s avg)
sum_band : 1.57s CPU ( 10 calls, 0.157 s avg)
becsum : 0.00s CPU ( 290 calls, 0.000 s avg)
addusdens : 0.64s CPU ( 10 calls, 0.064 s avg)
wfcrot1 : 0.95s CPU ( 232 calls, 0.004 s avg)
h_1psi : 2.94s CPU ( 8322 calls, 0.000 s avg)
s_1psi : 0.12s CPU ( 6002 calls, 0.000 s avg)
cdiaghg : 0.03s CPU ( 232 calls, 0.000 s avg)
wfcrot1 : 1.25s CPU ( 290 calls, 0.004 s avg)
h_1psi : 3.59s CPU ( 10073 calls, 0.000 s avg)
s_1psi : 0.28s CPU ( 7173 calls, 0.000 s avg)
cdiaghg : 0.03s CPU ( 290 calls, 0.000 s avg)
h_1psi : 2.94s CPU ( 8322 calls, 0.000 s avg)
init : 0.03s CPU ( 8322 calls, 0.000 s avg)
firstfft : 1.05s CPU ( 8322 calls, 0.000 s avg)
secondfft : 1.19s CPU ( 8322 calls, 0.000 s avg)
add_vuspsi : 0.14s CPU ( 8322 calls, 0.000 s avg)
h_1psi : 3.59s CPU ( 10073 calls, 0.000 s avg)
init : 0.01s CPU ( 10073 calls, 0.000 s avg)
firstfft : 1.47s CPU ( 10073 calls, 0.000 s avg)
secondfft : 1.30s CPU ( 10073 calls, 0.000 s avg)
add_vuspsi : 0.20s CPU ( 10073 calls, 0.000 s avg)
General routines
ccalbec : 0.20s CPU ( 14614 calls, 0.000 s avg)
cft3 : 0.28s CPU ( 76 calls, 0.004 s avg)
cft3s : 2.42s CPU ( 18981 calls, 0.000 s avg)
interpolate : 0.10s CPU ( 17 calls, 0.006 s avg)
davcio : 0.08s CPU ( 783 calls, 0.000 s avg)
ccalbec : 0.28s CPU ( 17594 calls, 0.000 s avg)
cft3 : 0.21s CPU ( 92 calls, 0.002 s avg)
cft3s : 2.92s CPU ( 23067 calls, 0.000 s avg)
interpolate : 0.07s CPU ( 21 calls, 0.003 s avg)
davcio : 0.02s CPU ( 957 calls, 0.000 s avg)

174
examples/example01/reference/cu.scf.david.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:30:26
Today is 10Nov2005 at 2:35:46
Ultrasoft (Vanderbilt) Pseudopotentials
@ -58,7 +58,7 @@
number of k points= 29 gaussian broad. (ryd)= 0.0200 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039063
k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500
@ -105,75 +105,75 @@
iteration # 1 ecut= 25.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.8
ethr = 1.00E-02, avg # of iterations = 4.7
total cpu time spent up to now is 2.03 secs
total energy = -87.72601567 ryd
estimated scf accuracy < 0.24663406 ryd
total energy = -87.72600546 ryd
estimated scf accuracy < 0.24664132 ryd
iteration # 2 ecut= 25.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 2.24E-03, avg # of iterations = 1.1
ethr = 2.24E-03, avg # of iterations = 1.2
total cpu time spent up to now is 2.62 secs
total cpu time spent up to now is 2.58 secs
total energy = -87.80769767 ryd
estimated scf accuracy < 0.20006345 ryd
total energy = -87.80769634 ryd
estimated scf accuracy < 0.20008043 ryd
iteration # 3 ecut= 25.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.82E-03, avg # of iterations = 1.0
total cpu time spent up to now is 3.16 secs
total cpu time spent up to now is 3.12 secs
total energy = -87.84002715 ryd
estimated scf accuracy < 0.00110796 ryd
total energy = -87.84002720 ryd
estimated scf accuracy < 0.00110761 ryd
iteration # 4 ecut= 25.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-05, avg # of iterations = 1.5
ethr = 1.01E-05, avg # of iterations = 1.6
total cpu time spent up to now is 3.72 secs
total cpu time spent up to now is 3.69 secs
total energy = -87.84038695 ryd
estimated scf accuracy < 0.00003005 ryd
total energy = -87.84038684 ryd
estimated scf accuracy < 0.00003006 ryd
iteration # 5 ecut= 25.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 2.73E-07, avg # of iterations = 1.1
ethr = 2.73E-07, avg # of iterations = 1.3
total cpu time spent up to now is 4.25 secs
total energy = -87.84038848 ryd
estimated scf accuracy < 0.00000361 ryd
total energy = -87.84038851 ryd
estimated scf accuracy < 0.00000341 ryd
iteration # 6 ecut= 25.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 3.28E-08, avg # of iterations = 1.0
ethr = 3.10E-08, avg # of iterations = 1.0
total cpu time spent up to now is 4.78 secs
total cpu time spent up to now is 4.79 secs
total energy = -87.84038897 ryd
estimated scf accuracy < 0.00000006 ryd
iteration # 7 ecut= 25.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 5.20E-10, avg # of iterations = 1.0
ethr = 5.08E-10, avg # of iterations = 1.0
total cpu time spent up to now is 5.31 secs
total cpu time spent up to now is 5.32 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9905 11.2120 11.2120 11.2120 12.1016 12.1016 38.8598 41.0140
4.9905 11.2119 11.2119 11.2119 12.1016 12.1016 38.8598 41.0140
41.0140 41.0140
k =-0.1250 0.1250-0.1250 ( 165 PWs) bands (ev):
5.5712 11.0971 11.3137 11.3137 12.0712 12.0712 34.2729 39.2721
39.7100 39.7100
5.5712 11.0971 11.3137 11.3137 12.0711 12.0711 34.2729 39.2721
39.7099 39.7100
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
@ -187,37 +187,37 @@
k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
9.1196 11.1774 11.1774 12.7173 12.7173 13.4642 18.6473 37.0205
9.1196 11.1773 11.1773 12.7173 12.7173 13.4642 18.6473 37.0205
37.6126 37.6126
k = 0.0000 0.2500 0.0000 ( 165 PWs) bands (ev):
5.7623 10.9831 11.4052 11.4052 11.9007 12.1875 36.7473 36.7473
5.7623 10.9830 11.4052 11.4052 11.9007 12.1875 36.7473 36.7473
36.7683 38.6745
k =-0.1250 0.3750-0.1250 ( 160 PWs) bands (ev):
7.0148 10.7593 11.4424 11.5634 11.9841 12.3197 30.0802 34.8374
7.0148 10.7593 11.4424 11.5634 11.9841 12.3196 30.0802 34.8373
36.4467 38.9429
k =-0.2500 0.5000-0.2500 ( 158 PWs) bands (ev):
8.7317 10.8360 11.1913 11.4998 12.6051 12.8157 23.9457 34.0877
8.7317 10.8360 11.1912 11.4997 12.6050 12.8157 23.9457 34.0877
34.9390 36.6388
k = 0.6250-0.3750 0.6250 ( 163 PWs) bands (ev):
9.3904 10.9733 11.3806 11.6284 12.7294 14.6438 19.3259 32.8152
9.3904 10.9733 11.3806 11.6284 12.7293 14.6438 19.3258 32.8152
34.6307 36.4070
k = 0.5000-0.2500 0.5000 ( 161 PWs) bands (ev):
9.3181 11.0469 11.3798 11.4900 12.4961 14.0607 20.5874 31.5906
9.3181 11.0468 11.3798 11.4900 12.4960 14.0607 20.5874 31.5906
36.5334 37.3117
k = 0.3750-0.1250 0.3750 ( 159 PWs) bands (ev):
8.2150 10.8166 11.2663 11.5180 12.0426 12.8331 25.8891 31.4967
8.2150 10.8165 11.2662 11.5180 12.0426 12.8331 25.8890 31.4967
39.3200 39.7106
k = 0.2500 0.0000 0.2500 ( 160 PWs) bands (ev):
@ -227,27 +227,27 @@
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
7.7953 10.4448 11.6424 11.9305 11.9305 12.3967 32.3410 32.3410
7.7953 10.4447 11.6424 11.9305 11.9305 12.3967 32.3410 32.3410
33.7613 34.5467
k =-0.1250 0.6250-0.1250 ( 162 PWs) bands (ev):
9.0262 10.2439 11.4596 12.0305 12.6336 12.9944 26.9803 30.3554
9.0262 10.2438 11.4596 12.0304 12.6336 12.9944 26.9802 30.3554
31.0996 35.0389
k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
9.7743 10.3374 11.2739 11.9056 12.7611 15.5349 21.6034 27.6769
31.3031 35.1347
9.7743 10.3374 11.2739 11.9056 12.7610 15.5348 21.6034 27.6769
31.3031 35.1346
k = 0.6250-0.1250 0.6250 ( 162 PWs) bands (ev):
10.0264 10.5349 11.0776 11.8008 12.5181 16.7785 20.0963 26.0442
10.0264 10.5349 11.0776 11.8008 12.5181 16.7785 20.0962 26.0442
32.9729 35.8433
k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
9.6307 10.6869 10.9043 11.7537 12.1035 14.2124 24.5991 26.0271
9.6307 10.6869 10.9042 11.7536 12.1035 14.2124 24.5991 26.0271
35.9006 37.3888
k = 0.0000 0.7500 0.0000 ( 162 PWs) bands (ev):
@ -257,70 +257,70 @@
k = 0.8750-0.1250 0.8750 ( 164 PWs) bands (ev):
9.4576 9.8806 12.2122 12.4813 12.8063 15.9159 23.7249 25.2538
9.4576 9.8806 12.2121 12.4813 12.8063 15.9159 23.7249 25.2538
29.0140 34.1908
k = 0.7500 0.0000 0.7500 ( 168 PWs) bands (ev):
9.8692 10.1177 11.5172 12.2490 12.6608 19.0085 20.5172 22.9162
9.8692 10.1177 11.5172 12.2490 12.6607 19.0085 20.5172 22.9162
30.3256 34.7850
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
9.2661 9.7171 12.6976 12.8721 12.8721 16.0648 22.1125 28.1805
9.2661 9.7171 12.6975 12.8721 12.8721 16.0648 22.1124 28.1805
28.1805 32.9255
k =-0.2500 0.5000 0.0000 ( 156 PWs) bands (ev):
8.3853 10.5345 11.2126 11.9397 11.9925 12.8709 28.3808 29.1690
8.3853 10.5344 11.2126 11.9397 11.9925 12.8709 28.3808 29.1690
34.7042 39.7260
k = 0.6250-0.3750 0.8750 ( 161 PWs) bands (ev):
9.6577 10.6137 10.9351 11.8100 12.4703 14.3856 22.9181 28.5932
9.6576 10.6137 10.9351 11.8100 12.4703 14.3856 22.9180 28.5932
31.6524 39.6668
k = 0.5000-0.2500 0.7500 ( 164 PWs) bands (ev):
9.8977 10.5967 11.1686 11.6978 12.6586 16.6938 19.1460 29.3164
9.8977 10.5967 11.1686 11.6978 12.6585 16.6937 19.1460 29.3164
29.7929 39.3678
k = 0.7500-0.2500 1.0000 ( 166 PWs) bands (ev):
9.6206 10.1241 11.4256 12.4032 12.5613 14.7945 25.8726 26.6525
9.6206 10.1241 11.4256 12.4032 12.5612 14.7945 25.8726 26.6525
27.2683 37.9007
k = 0.6250-0.1250 0.8750 ( 161 PWs) bands (ev):
10.0011 10.2740 11.1334 12.1350 12.7445 18.0205 21.2280 24.7964
10.0011 10.2739 11.1334 12.1350 12.7445 18.0205 21.2280 24.7964
27.1037 39.0200
k = 0.5000 0.0000 0.7500 ( 158 PWs) bands (ev):
10.2800 10.4648 10.7105 12.0137 12.5654 17.1297 21.9676 24.2092
10.2800 10.4648 10.7105 12.0137 12.5653 17.1297 21.9676 24.2092
28.8763 40.2141
k =-0.2500-1.0000 0.0000 ( 164 PWs) bands (ev):
9.6010 9.9542 11.8939 12.4337 12.8724 17.7253 22.3943 24.9313
9.6010 9.9542 11.8939 12.4337 12.8723 17.7253 22.3943 24.9313
26.0255 37.2969
k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
10.0369 10.6871 10.6871 12.0682 12.8728 20.9538 20.9538 23.1358
24.0565 44.6559
10.0368 10.6871 10.6871 12.0682 12.8727 20.9538 20.9538 23.1358
24.0565 44.6546
the Fermi energy is 14.4913 ev
! total energy = -87.84038898 ryd
estimated scf accuracy < 2.9E-11 ryd
estimated scf accuracy < 1.3E-10 ryd
band energy sum = 9.09889676 ryd
one-electron contribution = -10.24932451 ryd
hartree contribution = 18.89906750 ryd
xc contribution = -14.05785218 ryd
band energy sum = 9.09887809 ryd
one-electron contribution = -10.24935031 ryd
hartree contribution = 18.89909991 ryd
xc contribution = -14.05785881 ryd
ewald contribution = -82.43214130 ryd
correction for metals = -0.00013849 ryd
correction for metals = -0.00013847 ryd
convergence has been achieved
@ -333,56 +333,56 @@
entering subroutine stress ...
total stress (ryd/bohr**3) (kbar) P= -9.96
-0.00006771 0.00000000 0.00000000 -9.96 0.00 0.00
0.00000000 -0.00006771 0.00000000 0.00 -9.96 0.00
0.00000000 0.00000000 -0.00006771 0.00 0.00 -9.96
total stress (ryd/bohr**3) (kbar) P= -9.92
-0.00006742 0.00000000 0.00000000 -9.92 0.00 0.00
0.00000000 -0.00006742 0.00000000 0.00 -9.92 0.00
0.00000000 0.00000000 -0.00006742 0.00 0.00 -9.92
Writing output data file cu.save
PWSCF : 6.16s CPU time
PWSCF : 6.18s CPU time
init_run : 1.10s CPU
electrons : 4.18s CPU
forces : 0.15s CPU
electrons : 4.19s CPU
forces : 0.16s CPU
stress : 0.68s CPU
electrons : 4.18s CPU
electrons : 4.19s CPU
c_bands : 2.39s CPU ( 7 calls, 0.341 s avg)
sum_band : 1.11s CPU ( 7 calls, 0.159 s avg)
v_of_rho : 0.10s CPU ( 8 calls, 0.012 s avg)
sum_band : 1.13s CPU ( 7 calls, 0.161 s avg)
v_of_rho : 0.09s CPU ( 8 calls, 0.011 s avg)
newd : 0.54s CPU ( 8 calls, 0.068 s avg)
mix_rho : 0.02s CPU ( 7 calls, 0.003 s avg)
c_bands : 2.39s CPU ( 7 calls, 0.341 s avg)
init_us_2 : 0.14s CPU ( 493 calls, 0.000 s avg)
cegterg : 2.25s CPU ( 203 calls, 0.011 s avg)
init_us_2 : 0.12s CPU ( 493 calls, 0.000 s avg)
cegterg : 2.23s CPU ( 203 calls, 0.011 s avg)
sum_band : 1.11s CPU ( 7 calls, 0.159 s avg)
sum_band : 1.13s CPU ( 7 calls, 0.161 s avg)
becsum : 0.01s CPU ( 203 calls, 0.000 s avg)
addusdens : 0.46s CPU ( 7 calls, 0.066 s avg)
wfcrot : 0.13s CPU ( 29 calls, 0.004 s avg)
cegterg : 2.25s CPU ( 203 calls, 0.011 s avg)
h_psi : 1.46s CPU ( 565 calls, 0.003 s avg)
g_psi : 0.02s CPU ( 333 calls, 0.000 s avg)
overlap : 0.09s CPU ( 333 calls, 0.000 s avg)
cdiaghg : 0.36s CPU ( 536 calls, 0.001 s avg)
update : 0.07s CPU ( 333 calls, 0.000 s avg)
last : 0.04s CPU ( 204 calls, 0.000 s avg)
wfcrot : 0.10s CPU ( 29 calls, 0.003 s avg)
cegterg : 2.23s CPU ( 203 calls, 0.011 s avg)
h_psi : 1.42s CPU ( 575 calls, 0.002 s avg)
g_psi : 0.01s CPU ( 343 calls, 0.000 s avg)
overlap : 0.06s CPU ( 343 calls, 0.000 s avg)
cdiaghg : 0.43s CPU ( 546 calls, 0.001 s avg)
update : 0.05s CPU ( 343 calls, 0.000 s avg)
last : 0.02s CPU ( 203 calls, 0.000 s avg)
h_psi : 1.46s CPU ( 565 calls, 0.003 s avg)
init : 0.02s CPU ( 565 calls, 0.000 s avg)
firstfft : 0.59s CPU ( 4824 calls, 0.000 s avg)
secondfft : 0.62s CPU ( 4824 calls, 0.000 s avg)
add_vuspsi : 0.08s CPU ( 565 calls, 0.000 s avg)
s_psi : 0.07s CPU ( 565 calls, 0.000 s avg)
h_psi : 1.42s CPU ( 575 calls, 0.002 s avg)
init : 0.00s CPU ( 575 calls, 0.000 s avg)
firstfft : 0.61s CPU ( 4834 calls, 0.000 s avg)
secondfft : 0.59s CPU ( 4834 calls, 0.000 s avg)
add_vuspsi : 0.07s CPU ( 575 calls, 0.000 s avg)
s_psi : 0.08s CPU ( 575 calls, 0.000 s avg)
General routines
ccalbec : 0.07s CPU ( 826 calls, 0.000 s avg)
ccalbec : 0.10s CPU ( 836 calls, 0.000 s avg)
cft3 : 0.16s CPU ( 68 calls, 0.002 s avg)
cft3s : 1.31s CPU ( 11693 calls, 0.000 s avg)
cft3s : 1.42s CPU ( 11713 calls, 0.000 s avg)
interpolate : 0.05s CPU ( 15 calls, 0.003 s avg)
davcio : 0.03s CPU ( 696 calls, 0.000 s avg)
davcio : 0.05s CPU ( 696 calls, 0.000 s avg)

62
examples/example01/reference/ni.band.cg.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:31:39
Today is 10Nov2005 at 2:37: 1
Ultrasoft (Vanderbilt) Pseudopotentials
@ -133,13 +133,13 @@
The potential is recalculated from file ni.rho
Starting wfc are atomic + 2 random wfc
total cpu time spent up to now is 1.85 secs
total cpu time spent up to now is 1.88 secs
Band Structure Calculation
CG style diagonalization
ethr = 1.00E-08, avg # of iterations = 14.5
ethr = 1.00E-08, avg # of iterations = 14.6
total cpu time spent up to now is 4.58 secs
total cpu time spent up to now is 4.64 secs
End of band structure calculation
@ -232,7 +232,7 @@
k = 0.0000 1.0000 1.0000 band energies (ev):
10.1731 10.6933 14.7908 14.9205 14.9205 17.8717 25.2667 30.8934
10.1731 10.6933 14.7907 14.9205 14.9205 17.8717 25.2667 30.8934
k = 0.0000 0.0000 0.0000 band energies (ev):
@ -248,7 +248,7 @@
k = 0.3000 0.3000 0.3000 band energies (ev):
8.8793 12.4605 12.8860 12.8860 14.2376 14.2376 28.1152 39.5579
8.8792 12.4605 12.8860 12.8860 14.2376 14.2376 28.1152 39.5579
k = 0.4000 0.4000 0.4000 band energies (ev):
@ -319,11 +319,11 @@
k = 0.0000 0.3000 0.3000 band energies (ev):
8.1076 12.7477 13.5374 13.8646 14.1641 15.0675 33.7410 34.4351
8.1076 12.7476 13.5374 13.8646 14.1640 15.0675 33.7410 34.4351
k = 0.0000 0.4000 0.4000 band energies (ev):
9.6042 12.5493 13.2597 14.0425 14.2084 15.8045 30.6769 31.5030
9.6042 12.5493 13.2597 14.0425 14.2084 15.8044 30.6769 31.5030
k = 0.0000 0.5000 0.5000 band energies (ev):
@ -375,40 +375,40 @@
Writing output data file ni.save
PWSCF : 4.86s CPU time
PWSCF : 4.91s CPU time
init_run : 1.75s CPU
electrons : 2.74s CPU
init_run : 1.78s CPU
electrons : 2.76s CPU
electrons : 2.74s CPU
c_bands : 2.73s CPU
electrons : 2.76s CPU
c_bands : 2.76s CPU
sum_band : 0.24s CPU
v_of_rho : 0.02s CPU
newd : 0.10s CPU
newd : 0.09s CPU
c_bands : 2.73s CPU
init_us_2 : 0.02s CPU ( 168 calls, 0.000 s avg)
ccgdiagg : 2.57s CPU ( 97 calls, 0.026 s avg)
c_bands : 2.76s CPU
init_us_2 : 0.01s CPU ( 168 calls, 0.000 s avg)
ccgdiagg : 2.58s CPU ( 99 calls, 0.026 s avg)
sum_band : 0.24s CPU
becsum : 0.00s CPU ( 56 calls, 0.000 s avg)
addusdens : 0.11s CPU
wfcrot1 : 0.29s CPU ( 97 calls, 0.003 s avg)
h_1psi : 2.45s CPU ( 6900 calls, 0.000 s avg)
s_1psi : 0.15s CPU ( 6124 calls, 0.000 s avg)
cdiaghg : 0.00s CPU ( 97 calls, 0.000 s avg)
wfcrot1 : 0.35s CPU ( 99 calls, 0.004 s avg)
h_1psi : 2.50s CPU ( 6911 calls, 0.000 s avg)
s_1psi : 0.24s CPU ( 6119 calls, 0.000 s avg)
cdiaghg : 0.00s CPU ( 99 calls, 0.000 s avg)
h_1psi : 2.45s CPU ( 6900 calls, 0.000 s avg)
init : 0.01s CPU ( 6900 calls, 0.000 s avg)
firstfft : 0.89s CPU ( 6900 calls, 0.000 s avg)
secondfft : 0.93s CPU ( 6900 calls, 0.000 s avg)
add_vuspsi : 0.21s CPU ( 6900 calls, 0.000 s avg)
h_1psi : 2.50s CPU ( 6911 calls, 0.000 s avg)
init : 0.03s CPU ( 6911 calls, 0.000 s avg)
firstfft : 0.85s CPU ( 6911 calls, 0.000 s avg)
secondfft : 1.05s CPU ( 6911 calls, 0.000 s avg)
add_vuspsi : 0.14s CPU ( 6911 calls, 0.000 s avg)
General routines
ccalbec : 0.23s CPU ( 13080 calls, 0.000 s avg)
cft3 : 0.03s CPU ( 12 calls, 0.003 s avg)
cft3s : 1.71s CPU ( 14252 calls, 0.000 s avg)
interpolate : 0.01s CPU ( 4 calls, 0.002 s avg)
davcio : 0.03s CPU ( 265 calls, 0.000 s avg)
ccalbec : 0.19s CPU ( 13086 calls, 0.000 s avg)
cft3 : 0.04s CPU ( 12 calls, 0.003 s avg)
cft3s : 1.81s CPU ( 14274 calls, 0.000 s avg)
interpolate : 0.02s CPU ( 4 calls, 0.005 s avg)
davcio : 0.00s CPU ( 267 calls, 0.000 s avg)

69
examples/example01/reference/ni.band.david.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:30:54
Today is 10Nov2005 at 2:36:14
Ultrasoft (Vanderbilt) Pseudopotentials
@ -133,15 +133,14 @@
The potential is recalculated from file ni.rho
Starting wfc are atomic + 2 random wfc
total cpu time spent up to now is 1.86 secs
total cpu time spent up to now is 1.88 secs
Band Structure Calculation
Davidson diagonalization with overlap
WARNING: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged
ethr = 1.00E-08, avg # of iterations = 12.8
ethr = 1.00E-08, avg # of iterations = 12.6
total cpu time spent up to now is 3.78 secs
total cpu time spent up to now is 3.86 secs
End of band structure calculation
@ -357,7 +356,7 @@
k = 0.1000 0.1000 0.1000 band energies (ev):
6.1933 13.2211 13.4365 13.4365 14.5486 14.5486 38.4602 41.3970
6.1933 13.2211 13.4365 13.4365 14.5486 14.5486 38.4602 41.3971
k = 0.2000 0.2000 0.2000 band energies (ev):
@ -377,45 +376,45 @@
Writing output data file ni.save
PWSCF : 4.07s CPU time
PWSCF : 4.14s CPU time
init_run : 1.76s CPU
electrons : 1.93s CPU
init_run : 1.78s CPU
electrons : 1.98s CPU
electrons : 1.93s CPU
c_bands : 1.92s CPU
electrons : 1.98s CPU
c_bands : 1.98s CPU
sum_band : 0.25s CPU
v_of_rho : 0.02s CPU
newd : 0.09s CPU
c_bands : 1.92s CPU
init_us_2 : 0.00s CPU ( 168 calls, 0.000 s avg)
cegterg : 1.90s CPU ( 58 calls, 0.033 s avg)
c_bands : 1.98s CPU
init_us_2 : 0.03s CPU ( 168 calls, 0.000 s avg)
cegterg : 1.96s CPU ( 57 calls, 0.034 s avg)
sum_band : 0.25s CPU
becsum : 0.01s CPU ( 56 calls, 0.000 s avg)
addusdens : 0.11s CPU
becsum : 0.00s CPU ( 56 calls, 0.000 s avg)
addusdens : 0.10s CPU
wfcrot : 0.18s CPU ( 56 calls, 0.003 s avg)
cegterg : 1.90s CPU ( 58 calls, 0.033 s avg)
h_psi : 1.21s CPU ( 829 calls, 0.001 s avg)
g_psi : 0.04s CPU ( 715 calls, 0.000 s avg)
overlap : 0.07s CPU ( 715 calls, 0.000 s avg)
cdiaghg : 0.53s CPU ( 771 calls, 0.001 s avg)
update : 0.10s CPU ( 715 calls, 0.000 s avg)
last : 0.04s CPU ( 158 calls, 0.000 s avg)
wfcrot : 0.19s CPU ( 56 calls, 0.003 s avg)
cegterg : 1.96s CPU ( 57 calls, 0.034 s avg)
h_psi : 1.32s CPU ( 821 calls, 0.002 s avg)
g_psi : 0.01s CPU ( 708 calls, 0.000 s avg)
overlap : 0.13s CPU ( 708 calls, 0.000 s avg)
cdiaghg : 0.39s CPU ( 764 calls, 0.001 s avg)
update : 0.08s CPU ( 708 calls, 0.000 s avg)
last : 0.09s CPU ( 157 calls, 0.001 s avg)
h_psi : 1.21s CPU ( 829 calls, 0.001 s avg)
init : 0.02s CPU ( 829 calls, 0.000 s avg)
firstfft : 0.57s CPU ( 3781 calls, 0.000 s avg)
secondfft : 0.45s CPU ( 3781 calls, 0.000 s avg)
add_vuspsi : 0.07s CPU ( 829 calls, 0.000 s avg)
s_psi : 0.04s CPU ( 829 calls, 0.000 s avg)
h_psi : 1.32s CPU ( 821 calls, 0.002 s avg)
init : 0.00s CPU ( 821 calls, 0.000 s avg)
firstfft : 0.53s CPU ( 3759 calls, 0.000 s avg)
secondfft : 0.63s CPU ( 3759 calls, 0.000 s avg)
add_vuspsi : 0.06s CPU ( 821 calls, 0.000 s avg)
s_psi : 0.06s CPU ( 821 calls, 0.000 s avg)
General routines
ccalbec : 0.06s CPU ( 885 calls, 0.000 s avg)
cft3 : 0.02s CPU ( 12 calls, 0.002 s avg)
cft3s : 0.99s CPU ( 8014 calls, 0.000 s avg)
interpolate : 0.01s CPU ( 4 calls, 0.002 s avg)
davcio : 0.00s CPU ( 226 calls, 0.000 s avg)
ccalbec : 0.03s CPU ( 877 calls, 0.000 s avg)
cft3 : 0.03s CPU ( 12 calls, 0.003 s avg)
cft3s : 1.14s CPU ( 7970 calls, 0.000 s avg)
interpolate : 0.02s CPU ( 4 calls, 0.005 s avg)
davcio : 0.00s CPU ( 225 calls, 0.000 s avg)

234
examples/example01/reference/ni.scf.cg.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:31:17
Today is 10Nov2005 at 2:36:38
Ultrasoft (Vanderbilt) Pseudopotentials
@ -65,7 +65,7 @@
number of k points= 120 gaussian broad. (ryd)= 0.0200 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0039062
k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0039063
k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0117188
k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0117188
k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0117188
@ -97,7 +97,7 @@
k( 30) = ( 0.0625000 0.6875000 0.6875000), wk = 0.0117188
k( 31) = ( 0.0625000 0.6875000 0.8125000), wk = 0.0234375
k( 32) = ( 0.0625000 0.8125000 0.8125000), wk = 0.0117188
k( 33) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0039062
k( 33) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0039063
k( 34) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0117188
k( 35) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0117188
k( 36) = ( 0.1875000 0.1875000 0.5625000), wk = 0.0117188
@ -115,7 +115,7 @@
k( 48) = ( 0.1875000 0.5625000 0.5625000), wk = 0.0117188
k( 49) = ( 0.1875000 0.5625000 0.6875000), wk = 0.0234375
k( 50) = ( 0.1875000 0.6875000 0.6875000), wk = 0.0117188
k( 51) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0039062
k( 51) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0039063
k( 52) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0117188
k( 53) = ( 0.3125000 0.3125000 0.5625000), wk = 0.0117188
k( 54) = ( 0.3125000 0.3125000 0.6875000), wk = 0.0117188
@ -123,9 +123,9 @@
k( 56) = ( 0.3125000 0.4375000 0.5625000), wk = 0.0234375
k( 57) = ( 0.3125000 0.4375000 0.6875000), wk = 0.0234375
k( 58) = ( 0.3125000 0.5625000 0.5625000), wk = 0.0117188
k( 59) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0039062
k( 59) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0039063
k( 60) = ( 0.4375000 0.4375000 0.5625000), wk = 0.0117188
k( 61) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0039062
k( 61) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0039063
k( 62) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0117188
k( 63) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0117188
k( 64) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0117188
@ -157,7 +157,7 @@
k( 90) = ( 0.0625000 0.6875000 0.6875000), wk = 0.0117188
k( 91) = ( 0.0625000 0.6875000 0.8125000), wk = 0.0234375
k( 92) = ( 0.0625000 0.8125000 0.8125000), wk = 0.0117188
k( 93) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0039062
k( 93) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0039063
k( 94) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0117188
k( 95) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0117188
k( 96) = ( 0.1875000 0.1875000 0.5625000), wk = 0.0117188
@ -175,7 +175,7 @@
k( 108) = ( 0.1875000 0.5625000 0.5625000), wk = 0.0117188
k( 109) = ( 0.1875000 0.5625000 0.6875000), wk = 0.0234375
k( 110) = ( 0.1875000 0.6875000 0.6875000), wk = 0.0117188
k( 111) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0039062
k( 111) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0039063
k( 112) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0117188
k( 113) = ( 0.3125000 0.3125000 0.5625000), wk = 0.0117188
k( 114) = ( 0.3125000 0.3125000 0.6875000), wk = 0.0117188
@ -183,7 +183,7 @@
k( 116) = ( 0.3125000 0.4375000 0.5625000), wk = 0.0234375
k( 117) = ( 0.3125000 0.4375000 0.6875000), wk = 0.0234375
k( 118) = ( 0.3125000 0.5625000 0.5625000), wk = 0.0117188
k( 119) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0039062
k( 119) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0039063
k( 120) = ( 0.4375000 0.4375000 0.5625000), wk = 0.0117188
G cutoff = 306.3252 ( 5601 G-vectors) FFT grid: ( 25, 25, 25)
@ -199,7 +199,7 @@
starting charge 9.99966, renormalised to 10.00000
Starting wfc are atomic + 3 random wfc
total cpu time spent up to now is 2.17 secs
total cpu time spent up to now is 2.18 secs
Self-consistent Calculation
@ -207,10 +207,10 @@
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 4.3
total cpu time spent up to now is 4.75 secs
total cpu time spent up to now is 4.83 secs
total energy = -85.36266381 ryd
estimated scf accuracy < 0.90071914 ryd
total energy = -85.36261731 ryd
estimated scf accuracy < 0.90081630 ryd
total magnetization = 1.84 Bohr mag/cell
absolute magnetization = 1.85 Bohr mag/cell
@ -219,10 +219,10 @@
CG style diagonalization
ethr = 9.01E-03, avg # of iterations = 3.0
total cpu time spent up to now is 6.66 secs
total cpu time spent up to now is 6.75 secs
total energy = -85.54317939 ryd
estimated scf accuracy < 0.85651420 ryd
total energy = -85.54311429 ryd
estimated scf accuracy < 0.85681724 ryd
total magnetization = 0.69 Bohr mag/cell
absolute magnetization = 0.80 Bohr mag/cell
@ -231,10 +231,10 @@
CG style diagonalization
ethr = 8.57E-03, avg # of iterations = 3.0
total cpu time spent up to now is 8.58 secs
total cpu time spent up to now is 8.68 secs
total energy = -85.71084664 ryd
estimated scf accuracy < 0.04269311 ryd
total energy = -85.71084793 ryd
estimated scf accuracy < 0.04269225 ryd
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.10 Bohr mag/cell
@ -243,10 +243,10 @@
CG style diagonalization
ethr = 4.27E-04, avg # of iterations = 3.0
total cpu time spent up to now is 10.51 secs
total cpu time spent up to now is 10.61 secs
total energy = -85.72198667 ryd
estimated scf accuracy < 0.00123898 ryd
total energy = -85.72198677 ryd
estimated scf accuracy < 0.00123851 ryd
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.74 Bohr mag/cell
@ -255,55 +255,55 @@
CG style diagonalization
ethr = 1.24E-05, avg # of iterations = 3.3
total cpu time spent up to now is 12.58 secs
total cpu time spent up to now is 12.71 secs
total energy = -85.72233937 ryd
estimated scf accuracy < 0.00027955 ryd
total energy = -85.72233966 ryd
estimated scf accuracy < 0.00027942 ryd
total magnetization = 0.59 Bohr mag/cell
absolute magnetization = 0.68 Bohr mag/cell
iteration # 6 ecut= 24.00 ryd beta=0.70
CG style diagonalization
ethr = 2.80E-06, avg # of iterations = 3.1
ethr = 2.79E-06, avg # of iterations = 3.1
total cpu time spent up to now is 14.55 secs
total cpu time spent up to now is 14.68 secs
total energy = -85.72248392 ryd
estimated scf accuracy < 0.00004206 ryd
total energy = -85.72248393 ryd
estimated scf accuracy < 0.00004190 ryd
total magnetization = 0.58 Bohr mag/cell
absolute magnetization = 0.65 Bohr mag/cell
iteration # 7 ecut= 24.00 ryd beta=0.70
CG style diagonalization
ethr = 4.21E-07, avg # of iterations = 3.0
ethr = 4.19E-07, avg # of iterations = 3.0
total cpu time spent up to now is 16.47 secs
total cpu time spent up to now is 16.61 secs
total energy = -85.72249035 ryd
estimated scf accuracy < 0.00000387 ryd
estimated scf accuracy < 0.00000384 ryd
total magnetization = 0.58 Bohr mag/cell
absolute magnetization = 0.65 Bohr mag/cell
iteration # 8 ecut= 24.00 ryd beta=0.70
CG style diagonalization
ethr = 3.87E-08, avg # of iterations = 3.0
ethr = 3.84E-08, avg # of iterations = 3.0
total cpu time spent up to now is 18.39 secs
total cpu time spent up to now is 18.54 secs
total energy = -85.72249123 ryd
estimated scf accuracy < 0.00000059 ryd
estimated scf accuracy < 0.00000058 ryd
total magnetization = 0.58 Bohr mag/cell
absolute magnetization = 0.65 Bohr mag/cell
iteration # 9 ecut= 24.00 ryd beta=0.70
CG style diagonalization
ethr = 5.88E-09, avg # of iterations = 3.0
ethr = 5.85E-09, avg # of iterations = 3.0
total cpu time spent up to now is 20.29 secs
total cpu time spent up to now is 20.46 secs
End of self-consistent calculation
@ -312,23 +312,23 @@
k = 0.0625 0.0625 0.0625 ( 137 PWs) bands (ev):
5.9120 12.6401 12.7235 12.7235 13.9672 13.9672 39.4729 42.4112
5.9120 12.6401 12.7235 12.7235 13.9672 13.9672 39.4729 42.4114
44.0016
k = 0.0625 0.0625 0.1875 ( 137 PWs) bands (ev):
6.3390 12.4939 12.8361 12.8410 13.8264 14.0337 38.2935 40.8116
41.8235
41.8236
k = 0.0625 0.0625 0.3125 ( 136 PWs) bands (ev):
7.1584 12.2110 13.0525 13.0698 13.6128 14.1569 36.6040 39.3138
39.3761
7.1584 12.2110 13.0525 13.0698 13.6128 14.1569 36.6040 39.3137
39.3760
k = 0.0625 0.0625 0.4375 ( 135 PWs) bands (ev):
8.2720 11.8505 13.1517 13.3955 13.6433 14.3188 34.7985 36.9242
37.9145
37.9146
k = 0.0625 0.0625 0.5625 ( 135 PWs) bands (ev):
@ -352,7 +352,7 @@
k = 0.0625 0.1875 0.1875 ( 140 PWs) bands (ev):
6.7532 12.4199 12.8934 12.8975 13.8046 14.0431 36.2757 39.1049
6.7532 12.4199 12.8934 12.8976 13.8046 14.0431 36.2757 39.1049
42.8594
k = 0.0625 0.1875 0.3125 ( 138 PWs) bands (ev):
@ -362,7 +362,7 @@
k = 0.0625 0.1875 0.4375 ( 138 PWs) bands (ev):
8.6157 11.8967 12.9165 13.3632 13.8097 14.4734 32.4183 35.2314
8.6157 11.8967 12.9165 13.3632 13.8097 14.4735 32.4183 35.2314
39.3635
k = 0.0625 0.1875 0.5625 ( 138 PWs) bands (ev):
@ -387,7 +387,7 @@
k = 0.0625 0.3125 0.3125 ( 140 PWs) bands (ev):
8.2767 12.1319 12.9064 13.1708 13.6340 14.4851 32.1373 35.0425
8.2767 12.1319 12.9064 13.1708 13.6341 14.4851 32.1373 35.0425
43.2098
k = 0.0625 0.3125 0.4375 ( 140 PWs) bands (ev):
@ -402,12 +402,12 @@
k = 0.0625 0.3125 0.6875 ( 133 PWs) bands (ev):
10.8203 11.4996 12.4574 13.9653 14.4287 16.7886 27.3680 30.3867
10.8203 11.4996 12.4574 13.9653 14.4287 16.7887 27.3680 30.3867
32.5391
k = 0.0625 0.3125 0.8125 ( 130 PWs) bands (ev):
10.8989 11.3070 12.7651 14.1827 14.6918 18.5758 26.3891 28.7463
10.8989 11.3070 12.7651 14.1827 14.6919 18.5758 26.3891 28.7463
29.8042
k = 0.0625 0.3125 0.9375 ( 131 PWs) bands (ev):
@ -418,7 +418,7 @@
k = 0.0625 0.4375 0.4375 ( 137 PWs) bands (ev):
10.0256 12.0016 12.5665 13.3426 13.7716 15.5599 28.4100 31.4586
41.0972
41.0971
k = 0.0625 0.4375 0.5625 ( 137 PWs) bands (ev):
@ -442,7 +442,7 @@
k = 0.0625 0.5625 0.5625 ( 135 PWs) bands (ev):
11.1280 12.0204 12.1763 13.5100 14.1528 17.6717 25.2003 28.7036
11.1280 12.0205 12.1763 13.5100 14.1529 17.6717 25.2003 28.7036
37.9215
k = 0.0625 0.5625 0.6875 ( 132 PWs) bands (ev):
@ -462,7 +462,7 @@
k = 0.0625 0.6875 0.8125 ( 133 PWs) bands (ev):
10.9773 11.2911 12.9102 14.0924 14.6992 21.0784 23.3700 26.5025
10.9773 11.2911 12.9102 14.0925 14.6992 21.0784 23.3700 26.5025
32.1961
k = 0.0625 0.8125 0.8125 ( 131 PWs) bands (ev):
@ -492,7 +492,7 @@
k = 0.1875 0.1875 0.6875 ( 136 PWs) bands (ev):
10.5387 11.4082 12.8533 13.7436 14.7936 16.2051 27.0374 32.0232
10.5387 11.4083 12.8533 13.7436 14.7936 16.2051 27.0374 32.0232
34.1891
k = 0.1875 0.1875 0.8125 ( 133 PWs) bands (ev):
@ -512,7 +512,7 @@
k = 0.1875 0.3125 0.5625 ( 139 PWs) bands (ev):
10.2095 12.0263 12.5519 13.2667 14.5182 15.5526 26.2410 34.6191
10.2095 12.0263 12.5519 13.2668 14.5182 15.5526 26.2410 34.6191
36.6548
k = 0.1875 0.3125 0.6875 ( 136 PWs) bands (ev):
@ -547,8 +547,8 @@
k = 0.1875 0.5625 0.5625 ( 131 PWs) bands (ev):
10.7557 12.1783 12.6603 13.2080 14.4332 17.5331 23.0842 31.7386
38.3102
10.7557 12.1783 12.6603 13.2080 14.4332 17.5331 23.0842 31.7387
38.3101
k = 0.1875 0.5625 0.6875 ( 129 PWs) bands (ev):
@ -562,12 +562,12 @@
k = 0.3125 0.3125 0.3125 ( 144 PWs) bands (ev):
9.0548 12.5366 12.8685 12.8685 14.2844 14.2844 27.5125 39.4298
9.0548 12.5366 12.8685 12.8685 14.2844 14.2844 27.5125 39.4297
41.9480
k = 0.3125 0.3125 0.4375 ( 141 PWs) bands (ev):
9.6440 12.7230 12.7665 12.8800 14.5674 14.5757 25.6927 38.4694
9.6440 12.7230 12.7666 12.8800 14.5674 14.5757 25.6927 38.4694
39.6467
k = 0.3125 0.3125 0.5625 ( 140 PWs) bands (ev):
@ -583,11 +583,11 @@
k = 0.3125 0.4375 0.4375 ( 140 PWs) bands (ev):
9.9303 12.6997 12.8051 13.2793 14.4726 15.0934 23.9724 37.4849
40.2947
40.2948
k = 0.3125 0.4375 0.5625 ( 136 PWs) bands (ev):
10.2527 12.5022 12.8954 13.2314 14.6593 16.1514 22.6704 36.1717
10.2527 12.5022 12.8954 13.2315 14.6593 16.1514 22.6705 36.1717
38.2405
k = 0.3125 0.4375 0.6875 ( 134 PWs) bands (ev):
@ -597,7 +597,7 @@
k = 0.3125 0.5625 0.5625 ( 131 PWs) bands (ev):
10.3871 12.4128 12.9283 13.2779 14.6633 16.9659 21.7836 35.0551
10.3872 12.4128 12.9283 13.2779 14.6633 16.9659 21.7836 35.0551
39.0777
k = 0.4375 0.4375 0.4375 ( 135 PWs) bands (ev):
@ -607,15 +607,15 @@
k = 0.4375 0.4375 0.5625 ( 135 PWs) bands (ev):
10.1166 12.6118 12.7517 13.9392 14.7572 15.8140 21.6821 37.6855
40.1840
10.1166 12.6118 12.7517 13.9392 14.7572 15.8140 21.6821 37.6854
40.1842
------ SPIN DOWN ----------
k = 0.0625 0.0625 0.0625 ( 137 PWs) bands (ev):
5.9424 13.2921 13.3812 13.3812 14.5692 14.5692 39.4762 42.4460
5.9424 13.2921 13.3812 13.3812 14.5692 14.5692 39.4762 42.4461
44.0461
k = 0.0625 0.0625 0.1875 ( 137 PWs) bands (ev):
@ -656,11 +656,11 @@
k = 0.0625 0.1875 0.1875 ( 140 PWs) bands (ev):
6.7852 13.0502 13.5503 13.5567 14.3991 14.6532 36.3895 39.1682
42.8836
42.8837
k = 0.0625 0.1875 0.3125 ( 138 PWs) bands (ev):
7.5824 12.8180 13.6115 13.7457 14.2817 14.8370 34.3991 37.2092
7.5824 12.8180 13.6115 13.7456 14.2817 14.8370 34.3991 37.2092
41.9623
k = 0.0625 0.1875 0.4375 ( 138 PWs) bands (ev):
@ -721,7 +721,7 @@
k = 0.0625 0.4375 0.4375 ( 137 PWs) bands (ev):
10.1638 12.5550 13.1190 13.9365 14.4471 16.1659 28.6103 31.6006
41.1342
41.1336
k = 0.0625 0.4375 0.5625 ( 137 PWs) bands (ev):
@ -770,12 +770,12 @@
k = 0.0625 0.8125 0.8125 ( 131 PWs) bands (ev):
11.0470 11.5630 14.0917 14.9630 15.5127 20.0408 25.4561 26.4958
32.4994
11.0470 11.5630 14.0917 14.9630 15.5127 20.0408 25.4560 26.4958
32.4995
k = 0.1875 0.1875 0.1875 ( 138 PWs) bands (ev):
7.1845 12.9980 13.5680 13.5680 14.5567 14.5567 34.0900 40.6038
7.1845 12.9980 13.5680 13.5680 14.5567 14.5567 34.0900 40.6039
42.9622
k = 0.1875 0.1875 0.3125 ( 141 PWs) bands (ev):
@ -801,7 +801,7 @@
k = 0.1875 0.1875 0.8125 ( 133 PWs) bands (ev):
11.0538 11.6848 13.7766 14.7126 15.5426 18.3301 26.2109 28.8325
33.1073
33.1074
k = 0.1875 0.3125 0.3125 ( 141 PWs) bands (ev):
@ -821,7 +821,7 @@
k = 0.1875 0.3125 0.6875 ( 136 PWs) bands (ev):
11.1117 12.1665 13.0915 14.1730 15.4124 17.4174 25.1909 32.6215
33.8806
33.8807
k = 0.1875 0.3125 0.8125 ( 132 PWs) bands (ev):
@ -831,7 +831,7 @@
k = 0.1875 0.4375 0.4375 ( 137 PWs) bands (ev):
10.1884 12.8845 13.2049 13.6291 14.8178 16.0081 26.2197 34.6299
40.6605
40.6606
k = 0.1875 0.4375 0.5625 ( 135 PWs) bands (ev):
@ -840,12 +840,12 @@
k = 0.1875 0.4375 0.6875 ( 135 PWs) bands (ev):
11.3502 12.3614 12.9966 14.0276 15.2943 18.3278 23.5694 32.0495
11.3502 12.3614 12.9966 14.0276 15.2942 18.3278 23.5694 32.0495
33.9361
k = 0.1875 0.4375 0.8125 ( 135 PWs) bands (ev):
11.7400 12.0199 12.9124 14.2903 15.3883 20.2466 22.8051 30.1349
11.7400 12.0199 12.9124 14.2903 15.3883 20.2466 22.8051 30.1350
31.5766
k = 0.1875 0.5625 0.5625 ( 131 PWs) bands (ev):
@ -861,7 +861,7 @@
k = 0.1875 0.6875 0.6875 ( 132 PWs) bands (ev):
11.4873 12.0748 13.1956 14.1885 15.3991 19.7108 22.5887 29.9436
35.3731
35.3730
k = 0.3125 0.3125 0.3125 ( 144 PWs) bands (ev):
@ -871,22 +871,22 @@
k = 0.3125 0.3125 0.4375 ( 141 PWs) bands (ev):
9.8552 13.1174 13.3542 13.4865 15.2036 15.2453 25.9371 38.4695
39.7590
39.7591
k = 0.3125 0.3125 0.5625 ( 140 PWs) bands (ev):
10.5226 12.8612 13.2889 13.6234 15.4373 16.1482 24.4684 36.5716
37.8452
37.8453
k = 0.3125 0.3125 0.6875 ( 134 PWs) bands (ev):
11.0840 12.4358 13.2429 13.8729 15.4883 17.7345 23.3260 33.3245
36.3735
11.0840 12.4358 13.2429 13.8729 15.4882 17.7345 23.3260 33.3245
36.3736
k = 0.3125 0.4375 0.4375 ( 140 PWs) bands (ev):
10.2351 13.2794 13.3998 13.5903 15.1562 15.6917 24.2583 37.5281
40.3447
40.3445
k = 0.3125 0.4375 0.5625 ( 136 PWs) bands (ev):
@ -905,25 +905,25 @@
k = 0.4375 0.4375 0.4375 ( 135 PWs) bands (ev):
10.3332 13.2993 13.2993 14.4429 15.3831 15.3831 22.8441 38.4263
10.3332 13.2993 13.2993 14.4429 15.3830 15.3830 22.8441 38.4264
41.5585
k = 0.4375 0.4375 0.5625 ( 135 PWs) bands (ev):
10.5165 13.1824 13.3421 14.2984 15.4552 16.1783 22.0668 37.6876
40.2870
40.2843
the Fermi energy is 15.2876 ev
! total energy = -85.72249137 ryd
estimated scf accuracy < 9.5E-09 ryd
estimated scf accuracy < 9.4E-09 ryd
band energy sum = 9.39620127 ryd
one-electron contribution = 0.28980458 ryd
hartree contribution = 14.35008014 ryd
xc contribution = -29.60820978 ryd
band energy sum = 9.39620180 ryd
one-electron contribution = 0.28980491 ryd
hartree contribution = 14.35007965 ryd
xc contribution = -29.60820962 ryd
ewald contribution = -70.75404435 ryd
correction for metals = -0.00012196 ryd
correction for metals = -0.00012195 ryd
total magnetization = 0.58 Bohr mag/cell
absolute magnetization = 0.65 Bohr mag/cell
@ -947,43 +947,43 @@
Writing output data file ni.save
PWSCF : 22.05s CPU time
PWSCF : 22.22s CPU time
init_run : 2.07s CPU
electrons : 18.13s CPU
forces : 0.35s CPU
stress : 1.33s CPU
init_run : 2.09s CPU
electrons : 18.29s CPU
forces : 0.34s CPU
stress : 1.35s CPU
electrons : 18.13s CPU
c_bands : 13.06s CPU ( 9 calls, 1.451 s avg)
sum_band : 3.77s CPU ( 9 calls, 0.419 s avg)
v_of_rho : 0.17s CPU ( 10 calls, 0.017 s avg)
newd : 0.93s CPU ( 10 calls, 0.093 s avg)
electrons : 18.29s CPU
c_bands : 13.14s CPU ( 9 calls, 1.460 s avg)
sum_band : 3.88s CPU ( 9 calls, 0.431 s avg)
v_of_rho : 0.19s CPU ( 10 calls, 0.019 s avg)
newd : 0.90s CPU ( 10 calls, 0.090 s avg)
mix_rho : 0.06s CPU ( 9 calls, 0.007 s avg)
c_bands : 13.06s CPU ( 9 calls, 1.451 s avg)
init_us_2 : 0.52s CPU ( 2520 calls, 0.000 s avg)
ccgdiagg : 9.31s CPU ( 1080 calls, 0.009 s avg)
c_bands : 13.14s CPU ( 9 calls, 1.460 s avg)
init_us_2 : 0.45s CPU ( 2520 calls, 0.000 s avg)
ccgdiagg : 9.37s CPU ( 1080 calls, 0.009 s avg)
sum_band : 3.77s CPU ( 9 calls, 0.419 s avg)
becsum : 0.07s CPU ( 1080 calls, 0.000 s avg)
addusdens : 0.98s CPU ( 9 calls, 0.109 s avg)
sum_band : 3.88s CPU ( 9 calls, 0.431 s avg)
becsum : 0.02s CPU ( 1080 calls, 0.000 s avg)
addusdens : 1.01s CPU ( 9 calls, 0.112 s avg)
wfcrot1 : 3.80s CPU ( 1080 calls, 0.004 s avg)
h_1psi : 11.15s CPU ( 32188 calls, 0.000 s avg)
s_1psi : 0.74s CPU ( 22468 calls, 0.000 s avg)
cdiaghg : 0.17s CPU ( 1080 calls, 0.000 s avg)
wfcrot1 : 3.78s CPU ( 1080 calls, 0.004 s avg)
h_1psi : 11.52s CPU ( 32147 calls, 0.000 s avg)
s_1psi : 0.74s CPU ( 22427 calls, 0.000 s avg)
cdiaghg : 0.18s CPU ( 1080 calls, 0.000 s avg)
h_1psi : 11.15s CPU ( 32188 calls, 0.000 s avg)
init : 0.09s CPU ( 32188 calls, 0.000 s avg)
firstfft : 4.31s CPU ( 32188 calls, 0.000 s avg)
secondfft : 4.27s CPU ( 32188 calls, 0.000 s avg)
add_vuspsi : 0.60s CPU ( 32188 calls, 0.000 s avg)
h_1psi : 11.52s CPU ( 32147 calls, 0.000 s avg)
init : 0.06s CPU ( 32147 calls, 0.000 s avg)
firstfft : 4.51s CPU ( 32147 calls, 0.000 s avg)
secondfft : 4.42s CPU ( 32147 calls, 0.000 s avg)
add_vuspsi : 0.58s CPU ( 32147 calls, 0.000 s avg)
General routines
ccalbec : 1.00s CPU ( 55976 calls, 0.000 s avg)
cft3 : 0.33s CPU ( 146 calls, 0.002 s avg)
cft3s : 9.12s CPU ( 74134 calls, 0.000 s avg)
interpolate : 0.11s CPU ( 38 calls, 0.003 s avg)
davcio : 0.18s CPU ( 3600 calls, 0.000 s avg)
ccalbec : 0.95s CPU ( 55894 calls, 0.000 s avg)
cft3 : 0.49s CPU ( 146 calls, 0.003 s avg)
cft3s : 9.28s CPU ( 74052 calls, 0.000 s avg)
interpolate : 0.18s CPU ( 38 calls, 0.005 s avg)
davcio : 0.24s CPU ( 3600 calls, 0.000 s avg)

222
examples/example01/reference/ni.scf.david.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:30:35
Today is 10Nov2005 at 2:35:54
Ultrasoft (Vanderbilt) Pseudopotentials
@ -65,7 +65,7 @@
number of k points= 120 gaussian broad. (ryd)= 0.0200 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0039062
k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0039063
k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0117188
k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0117188
k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0117188
@ -97,7 +97,7 @@
k( 30) = ( 0.0625000 0.6875000 0.6875000), wk = 0.0117188
k( 31) = ( 0.0625000 0.6875000 0.8125000), wk = 0.0234375
k( 32) = ( 0.0625000 0.8125000 0.8125000), wk = 0.0117188
k( 33) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0039062
k( 33) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0039063
k( 34) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0117188
k( 35) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0117188
k( 36) = ( 0.1875000 0.1875000 0.5625000), wk = 0.0117188
@ -115,7 +115,7 @@
k( 48) = ( 0.1875000 0.5625000 0.5625000), wk = 0.0117188
k( 49) = ( 0.1875000 0.5625000 0.6875000), wk = 0.0234375
k( 50) = ( 0.1875000 0.6875000 0.6875000), wk = 0.0117188
k( 51) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0039062
k( 51) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0039063
k( 52) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0117188
k( 53) = ( 0.3125000 0.3125000 0.5625000), wk = 0.0117188
k( 54) = ( 0.3125000 0.3125000 0.6875000), wk = 0.0117188
@ -123,9 +123,9 @@
k( 56) = ( 0.3125000 0.4375000 0.5625000), wk = 0.0234375
k( 57) = ( 0.3125000 0.4375000 0.6875000), wk = 0.0234375
k( 58) = ( 0.3125000 0.5625000 0.5625000), wk = 0.0117188
k( 59) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0039062
k( 59) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0039063
k( 60) = ( 0.4375000 0.4375000 0.5625000), wk = 0.0117188
k( 61) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0039062
k( 61) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0039063
k( 62) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0117188
k( 63) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0117188
k( 64) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0117188
@ -157,7 +157,7 @@
k( 90) = ( 0.0625000 0.6875000 0.6875000), wk = 0.0117188
k( 91) = ( 0.0625000 0.6875000 0.8125000), wk = 0.0234375
k( 92) = ( 0.0625000 0.8125000 0.8125000), wk = 0.0117188
k( 93) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0039062
k( 93) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0039063
k( 94) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0117188
k( 95) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0117188
k( 96) = ( 0.1875000 0.1875000 0.5625000), wk = 0.0117188
@ -175,7 +175,7 @@
k( 108) = ( 0.1875000 0.5625000 0.5625000), wk = 0.0117188
k( 109) = ( 0.1875000 0.5625000 0.6875000), wk = 0.0234375
k( 110) = ( 0.1875000 0.6875000 0.6875000), wk = 0.0117188
k( 111) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0039062
k( 111) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0039063
k( 112) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0117188
k( 113) = ( 0.3125000 0.3125000 0.5625000), wk = 0.0117188
k( 114) = ( 0.3125000 0.3125000 0.6875000), wk = 0.0117188
@ -183,7 +183,7 @@
k( 116) = ( 0.3125000 0.4375000 0.5625000), wk = 0.0234375
k( 117) = ( 0.3125000 0.4375000 0.6875000), wk = 0.0234375
k( 118) = ( 0.3125000 0.5625000 0.5625000), wk = 0.0117188
k( 119) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0039062
k( 119) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0039063
k( 120) = ( 0.4375000 0.4375000 0.5625000), wk = 0.0117188
G cutoff = 306.3252 ( 5601 G-vectors) FFT grid: ( 25, 25, 25)
@ -207,10 +207,10 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
total cpu time spent up to now is 4.69 secs
total cpu time spent up to now is 4.70 secs
total energy = -85.35017170 ryd
estimated scf accuracy < 0.91631934 ryd
total energy = -85.35016075 ryd
estimated scf accuracy < 0.91633388 ryd
total magnetization = 1.85 Bohr mag/cell
absolute magnetization = 1.87 Bohr mag/cell
@ -221,8 +221,8 @@
total cpu time spent up to now is 6.26 secs
total energy = -85.53049253 ryd
estimated scf accuracy < 0.92737930 ryd
total energy = -85.53048401 ryd
estimated scf accuracy < 0.92743026 ryd
total magnetization = 0.67 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
@ -231,79 +231,79 @@
Davidson diagonalization with overlap
ethr = 9.16E-03, avg # of iterations = 1.0
total cpu time spent up to now is 7.83 secs
total cpu time spent up to now is 7.82 secs
total energy = -85.71084167 ryd
estimated scf accuracy < 0.04318106 ryd
total energy = -85.71084235 ryd
estimated scf accuracy < 0.04318003 ryd
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.10 Bohr mag/cell
iteration # 4 ecut= 24.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 4.32E-04, avg # of iterations = 1.0
ethr = 4.32E-04, avg # of iterations = 1.1
total cpu time spent up to now is 9.39 secs
total cpu time spent up to now is 9.38 secs
total energy = -85.72197394 ryd
estimated scf accuracy < 0.00122624 ryd
total energy = -85.72197389 ryd
estimated scf accuracy < 0.00122678 ryd
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.74 Bohr mag/cell
iteration # 5 ecut= 24.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.23E-05, avg # of iterations = 1.4
ethr = 1.23E-05, avg # of iterations = 1.3
total cpu time spent up to now is 11.02 secs
total cpu time spent up to now is 10.99 secs
total energy = -85.72231484 ryd
estimated scf accuracy < 0.00034535 ryd
total energy = -85.72231522 ryd
estimated scf accuracy < 0.00034526 ryd
total magnetization = 0.59 Bohr mag/cell
absolute magnetization = 0.69 Bohr mag/cell
iteration # 6 ecut= 24.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 3.45E-06, avg # of iterations = 1.3
ethr = 3.45E-06, avg # of iterations = 1.4
total cpu time spent up to now is 12.62 secs
total cpu time spent up to now is 12.60 secs
total energy = -85.72248622 ryd
estimated scf accuracy < 0.00003699 ryd
total energy = -85.72248635 ryd
estimated scf accuracy < 0.00003630 ryd
total magnetization = 0.58 Bohr mag/cell
absolute magnetization = 0.65 Bohr mag/cell
iteration # 7 ecut= 24.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 3.70E-07, avg # of iterations = 1.0
ethr = 3.63E-07, avg # of iterations = 1.0
total cpu time spent up to now is 14.19 secs
total cpu time spent up to now is 14.17 secs
total energy = -85.72248992 ryd
estimated scf accuracy < 0.00000333 ryd
total energy = -85.72248994 ryd
estimated scf accuracy < 0.00000329 ryd
total magnetization = 0.58 Bohr mag/cell
absolute magnetization = 0.65 Bohr mag/cell
iteration # 8 ecut= 24.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 3.33E-08, avg # of iterations = 1.0
ethr = 3.29E-08, avg # of iterations = 1.0
total cpu time spent up to now is 15.76 secs
total cpu time spent up to now is 15.74 secs
total energy = -85.72249123 ryd
estimated scf accuracy < 0.00000097 ryd
total energy = -85.72249124 ryd
estimated scf accuracy < 0.00000096 ryd
total magnetization = 0.58 Bohr mag/cell
absolute magnetization = 0.65 Bohr mag/cell
iteration # 9 ecut= 24.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 9.66E-09, avg # of iterations = 1.0
ethr = 9.55E-09, avg # of iterations = 1.0
total cpu time spent up to now is 17.32 secs
total cpu time spent up to now is 17.28 secs
End of self-consistent calculation
@ -318,7 +318,7 @@
k = 0.0625 0.0625 0.1875 ( 137 PWs) bands (ev):
6.3391 12.4941 12.8363 12.8412 13.8267 14.0340 38.2936 40.8117
41.8236
41.8235
k = 0.0625 0.0625 0.3125 ( 136 PWs) bands (ev):
@ -337,12 +337,12 @@
k = 0.0625 0.0625 0.6875 ( 131 PWs) bands (ev):
10.1167 11.1348 13.7247 14.1931 14.6630 14.9103 31.2036 31.8426
10.1167 11.1348 13.7247 14.1931 14.6630 14.9104 31.2036 31.8426
33.0620
k = 0.0625 0.0625 0.8125 ( 131 PWs) bands (ev):
10.2638 10.8828 14.3319 14.5328 14.7988 16.3748 28.0534 30.5461
10.2638 10.8828 14.3319 14.5329 14.7988 16.3748 28.0534 30.5461
31.8087
k = 0.0625 0.0625 0.9375 ( 131 PWs) bands (ev):
@ -387,7 +387,7 @@
k = 0.0625 0.3125 0.3125 ( 140 PWs) bands (ev):
8.2768 12.1321 12.9066 13.1710 13.6343 14.4854 32.1374 35.0426
8.2768 12.1321 12.9067 13.1710 13.6343 14.4854 32.1374 35.0426
43.2098
k = 0.0625 0.3125 0.4375 ( 140 PWs) bands (ev):
@ -397,7 +397,7 @@
k = 0.0625 0.3125 0.5625 ( 138 PWs) bands (ev):
10.2214 11.7375 12.4840 13.6348 14.0805 15.5990 28.6803 31.6641
10.2214 11.7375 12.4840 13.6349 14.0805 15.5990 28.6803 31.6641
36.3667
k = 0.0625 0.3125 0.6875 ( 133 PWs) bands (ev):
@ -422,12 +422,12 @@
k = 0.0625 0.4375 0.5625 ( 137 PWs) bands (ev):
10.7530 11.9717 12.2594 13.5025 14.0304 16.4892 26.8152 30.0156
10.7530 11.9717 12.2595 13.5025 14.0304 16.4892 26.8153 30.0156
37.3168
k = 0.0625 0.4375 0.6875 ( 133 PWs) bands (ev):
11.2449 11.7948 12.0503 13.7586 14.3643 17.9339 25.5048 28.9113
11.2449 11.7949 12.0503 13.7586 14.3643 17.9339 25.5048 28.9113
33.4082
k = 0.0625 0.4375 0.8125 ( 134 PWs) bands (ev):
@ -457,7 +457,7 @@
k = 0.0625 0.6875 0.6875 ( 133 PWs) bands (ev):
11.1871 11.4834 12.6291 13.8743 14.5154 20.9386 22.5124 26.9686
11.1872 11.4834 12.6291 13.8743 14.5154 20.9386 22.5124 26.9686
34.7732
k = 0.0625 0.6875 0.8125 ( 133 PWs) bands (ev):
@ -502,7 +502,7 @@
k = 0.1875 0.3125 0.3125 ( 141 PWs) bands (ev):
8.5586 12.2712 12.9020 12.9801 13.9475 14.3827 29.6695 37.9514
8.5586 12.2712 12.9020 12.9802 13.9475 14.3827 29.6695 37.9514
41.7136
k = 0.1875 0.3125 0.4375 ( 140 PWs) bands (ev):
@ -592,40 +592,40 @@
k = 0.3125 0.4375 0.6875 ( 134 PWs) bands (ev):
10.6207 12.1884 12.9091 13.1235 14.7087 17.7232 21.8910 34.0193
10.6207 12.1884 12.9091 13.1235 14.7088 17.7232 21.8910 34.0193
35.8121
k = 0.3125 0.5625 0.5625 ( 131 PWs) bands (ev):
10.3873 12.4130 12.9286 13.2781 14.6635 16.9660 21.7838 35.0552
10.3873 12.4131 12.9286 13.2781 14.6635 16.9660 21.7838 35.0552
39.0778
k = 0.4375 0.4375 0.4375 ( 135 PWs) bands (ev):
9.9678 12.7086 12.7086 14.3520 14.6901 14.6901 22.5010 38.4629
9.9678 12.7087 12.7087 14.3520 14.6902 14.6902 22.5010 38.4630
41.4623
k = 0.4375 0.4375 0.5625 ( 135 PWs) bands (ev):
10.1168 12.6121 12.7519 13.9394 14.7574 15.8141 21.6823 37.6854
40.1884
10.1168 12.6121 12.7519 13.9394 14.7575 15.8141 21.6823 37.6854
40.1839
------ SPIN DOWN ----------
k = 0.0625 0.0625 0.0625 ( 137 PWs) bands (ev):
5.9423 13.2921 13.3813 13.3813 14.5692 14.5692 39.4761 42.4459
5.9423 13.2921 13.3812 13.3812 14.5692 14.5692 39.4761 42.4459
44.0460
k = 0.0625 0.0625 0.1875 ( 137 PWs) bands (ev):
6.3697 13.1356 13.4961 13.5009 14.4211 14.6389 38.3638 40.8367
6.3697 13.1356 13.4961 13.5009 14.4211 14.6389 38.3638 40.8366
41.9155
k = 0.0625 0.0625 0.3125 ( 136 PWs) bands (ev):
7.1915 12.8348 13.7098 13.7344 14.1984 14.7682 36.7189 39.4226
7.1915 12.8348 13.7098 13.7344 14.1984 14.7681 36.7189 39.4226
39.4236
k = 0.0625 0.0625 0.4375 ( 135 PWs) bands (ev):
@ -640,7 +640,7 @@
k = 0.0625 0.0625 0.6875 ( 131 PWs) bands (ev):
10.3521 11.6974 14.1956 14.8776 15.3167 15.4386 31.3481 31.9674
10.3521 11.6974 14.1956 14.8775 15.3167 15.4386 31.3481 31.9674
33.1433
k = 0.0625 0.0625 0.8125 ( 131 PWs) bands (ev):
@ -660,7 +660,7 @@
k = 0.0625 0.1875 0.3125 ( 138 PWs) bands (ev):
7.5824 12.8181 13.6115 13.7457 14.2817 14.8370 34.3990 37.2091
7.5824 12.8180 13.6115 13.7457 14.2817 14.8370 34.3990 37.2091
41.9622
k = 0.0625 0.1875 0.4375 ( 138 PWs) bands (ev):
@ -680,7 +680,7 @@
k = 0.0625 0.1875 0.8125 ( 131 PWs) bands (ev):
10.8470 11.5708 14.1052 15.0472 15.4725 17.6744 28.2750 28.8399
10.8470 11.5708 14.1052 15.0471 15.4725 17.6744 28.2750 28.8399
31.2560
k = 0.0625 0.1875 0.9375 ( 129 PWs) bands (ev):
@ -691,7 +691,7 @@
k = 0.0625 0.3125 0.3125 ( 140 PWs) bands (ev):
8.3258 12.7276 13.5160 13.8281 14.2360 15.1256 32.2986 35.1572
43.2296
43.2295
k = 0.0625 0.3125 0.4375 ( 140 PWs) bands (ev):
@ -705,7 +705,7 @@
k = 0.0625 0.3125 0.6875 ( 133 PWs) bands (ev):
11.1006 12.0396 12.9849 14.5707 15.1200 17.2533 27.5554 30.5250
11.1006 12.0396 12.9849 14.5707 15.1199 17.2533 27.5554 30.5250
32.6756
k = 0.0625 0.3125 0.8125 ( 130 PWs) bands (ev):
@ -735,7 +735,7 @@
k = 0.0625 0.4375 0.8125 ( 134 PWs) bands (ev):
11.6824 12.1943 12.6586 14.4980 15.4020 20.2287 24.7451 28.2784
11.6824 12.1943 12.6585 14.4980 15.4020 20.2287 24.7451 28.2784
30.0315
k = 0.0625 0.4375 0.9375 ( 134 PWs) bands (ev):
@ -746,7 +746,7 @@
k = 0.0625 0.5625 0.5625 ( 135 PWs) bands (ev):
11.4810 12.4761 12.7212 14.0913 14.8614 18.1025 25.4359 28.8678
38.0323
38.0322
k = 0.0625 0.5625 0.6875 ( 132 PWs) bands (ev):
@ -770,7 +770,7 @@
k = 0.0625 0.8125 0.8125 ( 131 PWs) bands (ev):
11.0470 11.5630 14.0917 14.9630 15.5127 20.0408 25.4560 26.4957
11.0470 11.5630 14.0916 14.9630 15.5127 20.0408 25.4560 26.4957
32.4994
k = 0.1875 0.1875 0.1875 ( 138 PWs) bands (ev):
@ -800,7 +800,7 @@
k = 0.1875 0.1875 0.8125 ( 133 PWs) bands (ev):
11.0538 11.6848 13.7766 14.7126 15.5427 18.3300 26.2109 28.8325
11.0538 11.6848 13.7766 14.7126 15.5426 18.3300 26.2109 28.8325
33.1073
k = 0.1875 0.3125 0.3125 ( 141 PWs) bands (ev):
@ -835,7 +835,7 @@
k = 0.1875 0.4375 0.5625 ( 135 PWs) bands (ev):
10.8224 12.7641 13.0578 13.7686 15.0620 16.8857 24.7370 33.2046
10.8224 12.7641 13.0578 13.7686 15.0619 16.8857 24.7370 33.2046
37.6630
k = 0.1875 0.4375 0.6875 ( 135 PWs) bands (ev):
@ -870,12 +870,12 @@
k = 0.3125 0.3125 0.4375 ( 141 PWs) bands (ev):
9.8552 13.1174 13.3542 13.4866 15.2037 15.2453 25.9370 38.4694
9.8552 13.1174 13.3542 13.4865 15.2037 15.2453 25.9370 38.4694
39.7589
k = 0.3125 0.3125 0.5625 ( 140 PWs) bands (ev):
10.5226 12.8612 13.2889 13.6235 15.4373 16.1482 24.4684 36.5716
10.5226 12.8612 13.2889 13.6235 15.4373 16.1482 24.4684 36.5715
37.8452
k = 0.3125 0.3125 0.6875 ( 134 PWs) bands (ev):
@ -886,7 +886,7 @@
k = 0.3125 0.4375 0.4375 ( 140 PWs) bands (ev):
10.2350 13.2794 13.3998 13.5903 15.1562 15.6918 24.2582 37.5280
40.3445
40.3444
k = 0.3125 0.4375 0.5625 ( 136 PWs) bands (ev):
@ -910,20 +910,20 @@
k = 0.4375 0.4375 0.5625 ( 135 PWs) bands (ev):
10.5165 13.1824 13.3421 14.2984 15.4552 16.1783 22.0668 37.6875
40.2867
10.5165 13.1824 13.3421 14.2984 15.4552 16.1783 22.0668 37.6876
40.2851
the Fermi energy is 15.2876 ev
! total energy = -85.72249138 ryd
estimated scf accuracy < 2.9E-09 ryd
estimated scf accuracy < 2.7E-09 ryd
band energy sum = 9.39628851 ryd
one-electron contribution = 0.28989308 ryd
hartree contribution = 14.34995128 ryd
xc contribution = -29.60816998 ryd
band energy sum = 9.39628894 ryd
one-electron contribution = 0.28989305 ryd
hartree contribution = 14.34995131 ryd
xc contribution = -29.60817001 ryd
ewald contribution = -70.75404435 ryd
correction for metals = -0.00012140 ryd
correction for metals = -0.00012138 ryd
total magnetization = 0.58 Bohr mag/cell
absolute magnetization = 0.65 Bohr mag/cell
@ -947,48 +947,48 @@
Writing output data file ni.save
PWSCF : 19.11s CPU time
PWSCF : 19.09s CPU time
init_run : 2.05s CPU
electrons : 15.18s CPU
init_run : 2.06s CPU
electrons : 15.14s CPU
forces : 0.36s CPU
stress : 1.35s CPU
stress : 1.37s CPU
electrons : 15.18s CPU
c_bands : 10.20s CPU ( 9 calls, 1.133 s avg)
sum_band : 3.68s CPU ( 9 calls, 0.409 s avg)
v_of_rho : 0.15s CPU ( 10 calls, 0.015 s avg)
newd : 0.98s CPU ( 10 calls, 0.098 s avg)
electrons : 15.14s CPU
c_bands : 10.19s CPU ( 9 calls, 1.132 s avg)
sum_band : 3.69s CPU ( 9 calls, 0.410 s avg)
v_of_rho : 0.19s CPU ( 10 calls, 0.019 s avg)
newd : 0.88s CPU ( 10 calls, 0.088 s avg)
mix_rho : 0.05s CPU ( 9 calls, 0.006 s avg)
c_bands : 10.20s CPU ( 9 calls, 1.133 s avg)
init_us_2 : 0.53s CPU ( 2520 calls, 0.000 s avg)
cegterg : 9.68s CPU ( 1080 calls, 0.009 s avg)
c_bands : 10.19s CPU ( 9 calls, 1.132 s avg)
init_us_2 : 0.43s CPU ( 2520 calls, 0.000 s avg)
cegterg : 9.59s CPU ( 1080 calls, 0.009 s avg)
sum_band : 3.68s CPU ( 9 calls, 0.409 s avg)
becsum : 0.05s CPU ( 1080 calls, 0.000 s avg)
addusdens : 1.00s CPU ( 9 calls, 0.111 s avg)
sum_band : 3.69s CPU ( 9 calls, 0.410 s avg)
becsum : 0.07s CPU ( 1080 calls, 0.000 s avg)
addusdens : 0.98s CPU ( 9 calls, 0.109 s avg)
wfcrot : 0.37s CPU ( 120 calls, 0.003 s avg)
cegterg : 9.68s CPU ( 1080 calls, 0.009 s avg)
h_psi : 7.05s CPU ( 2741 calls, 0.003 s avg)
g_psi : 0.07s CPU ( 1541 calls, 0.000 s avg)
overlap : 0.29s CPU ( 1541 calls, 0.000 s avg)
cdiaghg : 1.12s CPU ( 2621 calls, 0.000 s avg)
update : 0.22s CPU ( 1541 calls, 0.000 s avg)
last : 0.10s CPU ( 1080 calls, 0.000 s avg)
wfcrot : 0.40s CPU ( 120 calls, 0.003 s avg)
cegterg : 9.59s CPU ( 1080 calls, 0.009 s avg)
h_psi : 7.05s CPU ( 2748 calls, 0.003 s avg)
g_psi : 0.15s CPU ( 1548 calls, 0.000 s avg)
overlap : 0.24s CPU ( 1548 calls, 0.000 s avg)
cdiaghg : 1.29s CPU ( 2628 calls, 0.000 s avg)
update : 0.15s CPU ( 1548 calls, 0.000 s avg)
last : 0.06s CPU ( 1080 calls, 0.000 s avg)
h_psi : 7.05s CPU ( 2741 calls, 0.003 s avg)
init : 0.05s CPU ( 2741 calls, 0.000 s avg)
firstfft : 3.01s CPU ( 21948 calls, 0.000 s avg)
secondfft : 3.13s CPU ( 21948 calls, 0.000 s avg)
add_vuspsi : 0.30s CPU ( 2741 calls, 0.000 s avg)
s_psi : 0.36s CPU ( 2741 calls, 0.000 s avg)
h_psi : 7.05s CPU ( 2748 calls, 0.003 s avg)
init : 0.03s CPU ( 2748 calls, 0.000 s avg)
firstfft : 2.98s CPU ( 21958 calls, 0.000 s avg)
secondfft : 2.80s CPU ( 21958 calls, 0.000 s avg)
add_vuspsi : 0.40s CPU ( 2748 calls, 0.000 s avg)
s_psi : 0.27s CPU ( 2748 calls, 0.000 s avg)
General routines
ccalbec : 0.39s CPU ( 4061 calls, 0.000 s avg)
cft3 : 0.43s CPU ( 146 calls, 0.003 s avg)
cft3s : 6.85s CPU ( 53654 calls, 0.000 s avg)
interpolate : 0.12s CPU ( 38 calls, 0.003 s avg)
davcio : 0.19s CPU ( 3600 calls, 0.000 s avg)
ccalbec : 0.55s CPU ( 4068 calls, 0.000 s avg)
cft3 : 0.47s CPU ( 146 calls, 0.003 s avg)
cft3s : 6.63s CPU ( 53674 calls, 0.000 s avg)
interpolate : 0.18s CPU ( 38 calls, 0.005 s avg)
davcio : 0.20s CPU ( 3600 calls, 0.000 s avg)

42
examples/example01/reference/si.band.cg.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:31: 0
Today is 10Nov2005 at 2:36:20
Ultrasoft (Vanderbilt) Pseudopotentials
@ -89,13 +89,13 @@
The potential is recalculated from file silicon.rho
Starting wfc are atomic
total cpu time spent up to now is 0.38 secs
total cpu time spent up to now is 0.39 secs
Band Structure Calculation
CG style diagonalization
ethr = 1.25E-08, avg # of iterations = 8.8
total cpu time spent up to now is 2.69 secs
total cpu time spent up to now is 2.83 secs
End of band structure calculation
@ -215,36 +215,36 @@
Writing output data file silicon.save
PWSCF : 2.85s CPU time
PWSCF : 2.97s CPU time
init_run : 0.37s CPU
electrons : 2.32s CPU
init_run : 0.38s CPU
electrons : 2.44s CPU
electrons : 2.32s CPU
c_bands : 2.31s CPU
electrons : 2.44s CPU
c_bands : 2.44s CPU
sum_band : 0.13s CPU
v_of_rho : 0.01s CPU
c_bands : 2.31s CPU
c_bands : 2.44s CPU
init_us_2 : 0.01s CPU ( 84 calls, 0.000 s avg)
ccgdiagg : 2.28s CPU ( 28 calls, 0.081 s avg)
ccgdiagg : 2.44s CPU ( 28 calls, 0.087 s avg)
sum_band : 0.13s CPU
wfcrot1 : 0.28s CPU ( 28 calls, 0.010 s avg)
h_1psi : 2.32s CPU ( 2184 calls, 0.001 s avg)
s_1psi : 0.03s CPU ( 1960 calls, 0.000 s avg)
wfcrot1 : 0.27s CPU ( 28 calls, 0.010 s avg)
h_1psi : 2.54s CPU ( 2184 calls, 0.001 s avg)
s_1psi : 0.02s CPU ( 1960 calls, 0.000 s avg)
cdiaghg : 0.00s CPU ( 28 calls, 0.000 s avg)
h_1psi : 2.32s CPU ( 2184 calls, 0.001 s avg)
init : 0.02s CPU ( 2184 calls, 0.000 s avg)
firstfft : 0.95s CPU ( 2184 calls, 0.000 s avg)
secondfft : 1.17s CPU ( 2184 calls, 0.001 s avg)
add_vuspsi : 0.04s CPU ( 2184 calls, 0.000 s avg)
h_1psi : 2.54s CPU ( 2184 calls, 0.001 s avg)
init : 0.00s CPU ( 2184 calls, 0.000 s avg)
firstfft : 0.99s CPU ( 2184 calls, 0.000 s avg)
secondfft : 1.43s CPU ( 2184 calls, 0.001 s avg)
add_vuspsi : 0.03s CPU ( 2184 calls, 0.000 s avg)
General routines
ccalbec : 0.05s CPU ( 4144 calls, 0.000 s avg)
ccalbec : 0.03s CPU ( 4144 calls, 0.000 s avg)
cft3 : 0.01s CPU ( 3 calls, 0.003 s avg)
cft3s : 2.14s CPU ( 4592 calls, 0.000 s avg)
davcio : 0.03s CPU ( 112 calls, 0.000 s avg)
cft3s : 2.40s CPU ( 4592 calls, 0.001 s avg)
davcio : 0.01s CPU ( 112 calls, 0.000 s avg)

56
examples/example01/reference/si.band.david.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:30:20
Today is 10Nov2005 at 2:35:40
Ultrasoft (Vanderbilt) Pseudopotentials
@ -89,13 +89,13 @@
The potential is recalculated from file silicon.rho
Starting wfc are atomic
total cpu time spent up to now is 0.37 secs
total cpu time spent up to now is 0.38 secs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-08, avg # of iterations = 10.5
total cpu time spent up to now is 2.91 secs
total cpu time spent up to now is 3.00 secs
End of band structure calculation
@ -215,40 +215,40 @@
Writing output data file silicon.save
PWSCF : 3.05s CPU time
PWSCF : 3.15s CPU time
init_run : 0.36s CPU
electrons : 2.54s CPU
init_run : 0.37s CPU
electrons : 2.62s CPU
electrons : 2.54s CPU
c_bands : 2.54s CPU
electrons : 2.62s CPU
c_bands : 2.62s CPU
sum_band : 0.13s CPU
v_of_rho : 0.01s CPU
c_bands : 2.54s CPU
init_us_2 : 0.06s CPU ( 84 calls, 0.001 s avg)
cegterg : 2.53s CPU ( 28 calls, 0.090 s avg)
c_bands : 2.62s CPU
init_us_2 : 0.01s CPU ( 84 calls, 0.000 s avg)
cegterg : 2.61s CPU ( 28 calls, 0.093 s avg)
sum_band : 0.13s CPU
wfcrot : 0.17s CPU ( 28 calls, 0.006 s avg)
cegterg : 2.53s CPU ( 28 calls, 0.090 s avg)
h_psi : 2.08s CPU ( 351 calls, 0.006 s avg)
g_psi : 0.02s CPU ( 295 calls, 0.000 s avg)
overlap : 0.12s CPU ( 295 calls, 0.000 s avg)
cdiaghg : 0.27s CPU ( 323 calls, 0.001 s avg)
update : 0.07s CPU ( 295 calls, 0.000 s avg)
last : 0.03s CPU ( 81 calls, 0.000 s avg)
wfcrot : 0.28s CPU ( 28 calls, 0.010 s avg)
cegterg : 2.61s CPU ( 28 calls, 0.093 s avg)
h_psi : 2.34s CPU ( 351 calls, 0.007 s avg)
g_psi : 0.04s CPU ( 295 calls, 0.000 s avg)
overlap : 0.11s CPU ( 295 calls, 0.000 s avg)
cdiaghg : 0.16s CPU ( 323 calls, 0.000 s avg)
update : 0.14s CPU ( 295 calls, 0.000 s avg)
last : 0.04s CPU ( 81 calls, 0.000 s avg)
h_psi : 2.08s CPU ( 351 calls, 0.006 s avg)
init : 0.00s CPU ( 351 calls, 0.000 s avg)
firstfft : 1.01s CPU ( 2081 calls, 0.000 s avg)
secondfft : 0.89s CPU ( 2081 calls, 0.000 s avg)
add_vuspsi : 0.08s CPU ( 351 calls, 0.000 s avg)
h_psi : 2.34s CPU ( 351 calls, 0.007 s avg)
init : 0.01s CPU ( 351 calls, 0.000 s avg)
firstfft : 0.90s CPU ( 2081 calls, 0.000 s avg)
secondfft : 1.27s CPU ( 2081 calls, 0.001 s avg)
add_vuspsi : 0.04s CPU ( 351 calls, 0.000 s avg)
General routines
ccalbec : 0.08s CPU ( 351 calls, 0.000 s avg)
cft3 : 0.01s CPU ( 3 calls, 0.003 s avg)
cft3s : 1.91s CPU ( 4386 calls, 0.000 s avg)
davcio : 0.02s CPU ( 112 calls, 0.000 s avg)
ccalbec : 0.03s CPU ( 351 calls, 0.000 s avg)
cft3 : 0.00s CPU ( 3 calls, 0.000 s avg)
cft3s : 2.20s CPU ( 4386 calls, 0.001 s avg)
davcio : 0.00s CPU ( 112 calls, 0.000 s avg)

60
examples/example01/reference/si.scf.cg.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:30:59
Today is 10Nov2005 at 2:36:18
Ultrasoft (Vanderbilt) Pseudopotentials
@ -73,7 +73,7 @@
starting charge 7.99901, renormalised to 8.00000
Starting wfc are atomic
total cpu time spent up to now is 0.19 secs
total cpu time spent up to now is 0.20 secs
Self-consistent Calculation
@ -87,7 +87,7 @@
CG style diagonalization
ethr = 7.77E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.50 secs
total cpu time spent up to now is 0.52 secs
total energy = -15.84092282 ryd
estimated scf accuracy < 0.06153381 ryd
@ -96,7 +96,7 @@
CG style diagonalization
ethr = 7.69E-04, avg # of iterations = 3.0
total cpu time spent up to now is 0.68 secs
total cpu time spent up to now is 0.71 secs
total energy = -15.84402284 ryd
estimated scf accuracy < 0.00216338 ryd
@ -105,7 +105,7 @@
CG style diagonalization
ethr = 2.70E-05, avg # of iterations = 3.7
total cpu time spent up to now is 0.89 secs
total cpu time spent up to now is 0.93 secs
total energy = -15.84450417 ryd
estimated scf accuracy < 0.00007340 ryd
@ -114,7 +114,7 @@
CG style diagonalization
ethr = 9.17E-07, avg # of iterations = 3.8
total cpu time spent up to now is 1.10 secs
total cpu time spent up to now is 1.15 secs
total energy = -15.84452481 ryd
estimated scf accuracy < 0.00000732 ryd
@ -123,7 +123,7 @@
CG style diagonalization
ethr = 9.15E-08, avg # of iterations = 3.6
total cpu time spent up to now is 1.30 secs
total cpu time spent up to now is 1.37 secs
total energy = -15.84452666 ryd
estimated scf accuracy < 0.00000006 ryd
@ -132,7 +132,7 @@
CG style diagonalization
ethr = 8.05E-10, avg # of iterations = 4.0
total cpu time spent up to now is 1.52 secs
total cpu time spent up to now is 1.60 secs
End of self-consistent calculation
@ -205,39 +205,39 @@
Writing output data file silicon.save
PWSCF : 1.60s CPU time
PWSCF : 1.68s CPU time
init_run : 0.17s CPU
electrons : 1.33s CPU
forces : 0.02s CPU
stress : 0.05s CPU
init_run : 0.19s CPU
electrons : 1.40s CPU
forces : 0.01s CPU
stress : 0.06s CPU
electrons : 1.33s CPU
c_bands : 1.07s CPU ( 7 calls, 0.153 s avg)
electrons : 1.40s CPU
c_bands : 1.16s CPU ( 7 calls, 0.166 s avg)
sum_band : 0.19s CPU ( 7 calls, 0.027 s avg)
v_of_rho : 0.04s CPU ( 7 calls, 0.006 s avg)
mix_rho : 0.00s CPU ( 7 calls, 0.000 s avg)
c_bands : 1.07s CPU ( 7 calls, 0.153 s avg)
init_us_2 : 0.04s CPU ( 170 calls, 0.000 s avg)
ccgdiagg : 0.86s CPU ( 70 calls, 0.012 s avg)
c_bands : 1.16s CPU ( 7 calls, 0.166 s avg)
init_us_2 : 0.07s CPU ( 170 calls, 0.000 s avg)
ccgdiagg : 0.81s CPU ( 70 calls, 0.012 s avg)
sum_band : 0.19s CPU ( 7 calls, 0.027 s avg)
wfcrot1 : 0.26s CPU ( 60 calls, 0.004 s avg)
h_1psi : 1.07s CPU ( 1004 calls, 0.001 s avg)
wfcrot1 : 0.38s CPU ( 60 calls, 0.006 s avg)
h_1psi : 1.12s CPU ( 1004 calls, 0.001 s avg)
s_1psi : 0.01s CPU ( 724 calls, 0.000 s avg)
cdiaghg : 0.01s CPU ( 60 calls, 0.000 s avg)
cdiaghg : 0.00s CPU ( 60 calls, 0.000 s avg)
h_1psi : 1.07s CPU ( 1004 calls, 0.001 s avg)
init : 0.00s CPU ( 1004 calls, 0.000 s avg)
firstfft : 0.53s CPU ( 1004 calls, 0.001 s avg)
secondfft : 0.47s CPU ( 1004 calls, 0.000 s avg)
add_vuspsi : 0.01s CPU ( 1004 calls, 0.000 s avg)
h_1psi : 1.12s CPU ( 1004 calls, 0.001 s avg)
init : 0.02s CPU ( 1004 calls, 0.000 s avg)
firstfft : 0.44s CPU ( 1004 calls, 0.000 s avg)
secondfft : 0.55s CPU ( 1004 calls, 0.001 s avg)
add_vuspsi : 0.02s CPU ( 1004 calls, 0.000 s avg)
General routines
ccalbec : 0.01s CPU ( 1748 calls, 0.000 s avg)
cft3 : 0.06s CPU ( 34 calls, 0.002 s avg)
cft3s : 1.08s CPU ( 2288 calls, 0.000 s avg)
davcio : 0.03s CPU ( 240 calls, 0.000 s avg)
ccalbec : 0.03s CPU ( 1748 calls, 0.000 s avg)
cft3 : 0.05s CPU ( 34 calls, 0.001 s avg)
cft3s : 1.14s CPU ( 2288 calls, 0.000 s avg)
davcio : 0.01s CPU ( 240 calls, 0.000 s avg)

56
examples/example01/reference/si.scf.david.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:30:19
Today is 10Nov2005 at 2:35:37
Ultrasoft (Vanderbilt) Pseudopotentials
@ -87,7 +87,7 @@
Davidson diagonalization with overlap
ethr = 7.75E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.53 secs
total cpu time spent up to now is 0.52 secs
total energy = -15.84097415 ryd
estimated scf accuracy < 0.06141563 ryd
@ -96,7 +96,7 @@
Davidson diagonalization with overlap
ethr = 7.68E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.67 secs
total cpu time spent up to now is 0.66 secs
total energy = -15.84406636 ryd
estimated scf accuracy < 0.00214295 ryd
@ -105,7 +105,7 @@
Davidson diagonalization with overlap
ethr = 2.68E-05, avg # of iterations = 2.3
total cpu time spent up to now is 0.85 secs
total cpu time spent up to now is 0.84 secs
total energy = -15.84450811 ryd
estimated scf accuracy < 0.00006907 ryd
@ -114,7 +114,7 @@
Davidson diagonalization with overlap
ethr = 8.63E-07, avg # of iterations = 1.9
total cpu time spent up to now is 1.03 secs
total cpu time spent up to now is 1.02 secs
total energy = -15.84452508 ryd
estimated scf accuracy < 0.00000615 ryd
@ -123,7 +123,7 @@
Davidson diagonalization with overlap
ethr = 7.69E-08, avg # of iterations = 1.8
total cpu time spent up to now is 1.21 secs
total cpu time spent up to now is 1.20 secs
total energy = -15.84452668 ryd
estimated scf accuracy < 0.00000006 ryd
@ -205,43 +205,43 @@
Writing output data file silicon.save
PWSCF : 1.48s CPU time
PWSCF : 1.47s CPU time
init_run : 0.18s CPU
electrons : 1.20s CPU
forces : 0.02s CPU
stress : 0.05s CPU
forces : 0.01s CPU
stress : 0.06s CPU
electrons : 1.20s CPU
c_bands : 0.95s CPU ( 7 calls, 0.136 s avg)
c_bands : 0.93s CPU ( 7 calls, 0.133 s avg)
sum_band : 0.18s CPU ( 7 calls, 0.026 s avg)
v_of_rho : 0.02s CPU ( 7 calls, 0.003 s avg)
mix_rho : 0.00s CPU ( 7 calls, 0.000 s avg)
v_of_rho : 0.03s CPU ( 7 calls, 0.004 s avg)
mix_rho : 0.01s CPU ( 7 calls, 0.001 s avg)
c_bands : 0.95s CPU ( 7 calls, 0.136 s avg)
init_us_2 : 0.05s CPU ( 170 calls, 0.000 s avg)
cegterg : 0.90s CPU ( 70 calls, 0.013 s avg)
c_bands : 0.93s CPU ( 7 calls, 0.133 s avg)
init_us_2 : 0.02s CPU ( 170 calls, 0.000 s avg)
cegterg : 0.93s CPU ( 70 calls, 0.013 s avg)
sum_band : 0.18s CPU ( 7 calls, 0.026 s avg)
wfcrot : 0.10s CPU ( 10 calls, 0.010 s avg)
cegterg : 0.90s CPU ( 70 calls, 0.013 s avg)
h_psi : 0.89s CPU ( 201 calls, 0.004 s avg)
cegterg : 0.93s CPU ( 70 calls, 0.013 s avg)
h_psi : 0.94s CPU ( 201 calls, 0.005 s avg)
g_psi : 0.01s CPU ( 121 calls, 0.000 s avg)
overlap : 0.01s CPU ( 121 calls, 0.000 s avg)
cdiaghg : 0.01s CPU ( 191 calls, 0.000 s avg)
update : 0.02s CPU ( 121 calls, 0.000 s avg)
last : 0.02s CPU ( 70 calls, 0.000 s avg)
cdiaghg : 0.02s CPU ( 191 calls, 0.000 s avg)
update : 0.00s CPU ( 121 calls, 0.000 s avg)
last : 0.01s CPU ( 70 calls, 0.000 s avg)
h_psi : 0.89s CPU ( 201 calls, 0.004 s avg)
h_psi : 0.94s CPU ( 201 calls, 0.005 s avg)
init : 0.00s CPU ( 201 calls, 0.000 s avg)
firstfft : 0.38s CPU ( 799 calls, 0.000 s avg)
secondfft : 0.39s CPU ( 799 calls, 0.000 s avg)
add_vuspsi : 0.05s CPU ( 201 calls, 0.000 s avg)
firstfft : 0.41s CPU ( 799 calls, 0.001 s avg)
secondfft : 0.42s CPU ( 799 calls, 0.001 s avg)
add_vuspsi : 0.02s CPU ( 201 calls, 0.000 s avg)
General routines
ccalbec : 0.01s CPU ( 221 calls, 0.000 s avg)
cft3 : 0.05s CPU ( 34 calls, 0.001 s avg)
cft3s : 0.82s CPU ( 1878 calls, 0.000 s avg)
davcio : 0.02s CPU ( 240 calls, 0.000 s avg)
ccalbec : 0.02s CPU ( 221 calls, 0.000 s avg)
cft3 : 0.03s CPU ( 34 calls, 0.001 s avg)
cft3s : 0.92s CPU ( 1878 calls, 0.000 s avg)
davcio : 0.00s CPU ( 240 calls, 0.000 s avg)

120
examples/example02/reference/c.phG.out
View File

@ -1,6 +1,6 @@
Program PHONON v.3.0 starts ...
Today is 17Oct2005 at 2:34: 2
Today is 10Nov2005 at 2:39:22
Ultrasoft (Vanderbilt) Pseudopotentials
@ -93,7 +93,7 @@
Representation 1 3 modes - To be done
Representation 2 3 modes - To be done
PHONON : 2.06s CPU time
PHONON : 2.03s CPU time
Alpha used in Ewald sum = 2.8000
@ -103,10 +103,10 @@
iter # 1 total cpu time : 6.1 secs av.it.: 6.1
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.128E-07
iter # 2 total cpu time : 8.4 secs av.it.: 11.2
iter # 2 total cpu time : 8.5 secs av.it.: 11.2
thresh= 0.113E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.163E-09
iter # 3 total cpu time : 10.8 secs av.it.: 11.4
iter # 3 total cpu time : 10.9 secs av.it.: 11.4
thresh= 0.128E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.753E-11
iter # 4 total cpu time : 13.3 secs av.it.: 11.5
@ -145,13 +145,13 @@
iter # 2 total cpu time : 22.0 secs av.it.: 11.2
thresh= 0.489E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.816E-09
iter # 3 total cpu time : 24.6 secs av.it.: 11.2
iter # 3 total cpu time : 24.5 secs av.it.: 11.2
thresh= 0.286E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.156E-10
iter # 4 total cpu time : 27.0 secs av.it.: 10.2
iter # 4 total cpu time : 26.9 secs av.it.: 10.2
thresh= 0.395E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-13
iter # 5 total cpu time : 29.5 secs av.it.: 11.2
iter # 5 total cpu time : 29.4 secs av.it.: 11.2
thresh= 0.102E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.183E-16
End of self-consistent calculation
@ -163,16 +163,16 @@
Self-consistent Calculation
iter # 1 total cpu time : 31.6 secs av.it.: 6.7
iter # 1 total cpu time : 31.4 secs av.it.: 6.7
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.158E-06
iter # 2 total cpu time : 34.1 secs av.it.: 11.4
iter # 2 total cpu time : 33.9 secs av.it.: 11.4
thresh= 0.398E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.248E-09
iter # 3 total cpu time : 36.5 secs av.it.: 10.3
iter # 3 total cpu time : 36.3 secs av.it.: 10.3
thresh= 0.157E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-10
iter # 4 total cpu time : 38.9 secs av.it.: 10.6
iter # 4 total cpu time : 38.7 secs av.it.: 10.6
thresh= 0.459E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.935E-14
End of self-consistent calculation
@ -205,40 +205,40 @@
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
omega( 1) = 0.705034 [THz] = 23.517547 [cm-1]
omega( 2) = 0.705034 [THz] = 23.517547 [cm-1]
omega( 3) = 0.705034 [THz] = 23.517547 [cm-1]
omega( 4) = 38.446459 [THz] = 1282.444357 [cm-1]
omega( 5) = 38.446459 [THz] = 1282.444357 [cm-1]
omega( 6) = 38.446459 [THz] = 1282.444357 [cm-1]
omega( 1) = 0.705036 [THz] = 23.517614 [cm-1]
omega( 2) = 0.705036 [THz] = 23.517614 [cm-1]
omega( 3) = 0.705036 [THz] = 23.517614 [cm-1]
omega( 4) = 38.446459 [THz] = 1282.444359 [cm-1]
omega( 5) = 38.446459 [THz] = 1282.444359 [cm-1]
omega( 6) = 38.446459 [THz] = 1282.444359 [cm-1]
**************************************************************************
PHONON : 38.99s CPU time
PHONON : 38.75s CPU time
INITIALIZATION:
phq_setup : 0.03s CPU
phq_init : 1.98s CPU
phq_init : 1.95s CPU
phq_init : 1.98s CPU
phq_init : 1.95s CPU
init_vloc : 0.01s CPU ( 2 calls, 0.005 s avg)
init_us_1 : 0.70s CPU
init_us_1 : 0.69s CPU
newd : 0.03s CPU
dvanqq : 0.47s CPU
dvanqq : 0.43s CPU
drho : 0.35s CPU
cmpt_qdipol : 0.00s CPU
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
solve_e : 13.48s CPU
solve_e : 13.56s CPU
dielec : 0.00s CPU
zstar_eu : 1.86s CPU
zstar_eu : 1.87s CPU
DYNAMICAL MATRIX:
dynmat0 : 0.04s CPU
phqscf : 21.53s CPU
phqscf : 21.23s CPU
dynmatrix : 0.02s CPU
phqscf : 21.53s CPU
solve_linter : 21.50s CPU ( 2 calls, 10.750 s avg)
phqscf : 21.23s CPU
solve_linter : 21.20s CPU ( 2 calls, 10.600 s avg)
drhodv : 0.03s CPU ( 2 calls, 0.015 s avg)
dynmat0 : 0.04s CPU
@ -248,48 +248,48 @@
dynmat_us : 0.03s CPU
addusdynmat : 0.00s CPU
phqscf : 21.53s CPU
solve_linter : 21.50s CPU ( 2 calls, 10.750 s avg)
phqscf : 21.23s CPU
solve_linter : 21.20s CPU ( 2 calls, 10.600 s avg)
solve_linter : 21.50s CPU ( 2 calls, 10.750 s avg)
dvqpsi_us : 0.28s CPU ( 120 calls, 0.002 s avg)
ortho : 0.07s CPU ( 270 calls, 0.000 s avg)
cgsolve : 17.32s CPU ( 450 calls, 0.038 s avg)
incdrhoscf : 0.78s CPU ( 450 calls, 0.002 s avg)
addusddens : 0.96s CPU ( 13 calls, 0.074 s avg)
vpsifft : 0.18s CPU ( 210 calls, 0.001 s avg)
solve_linter : 21.20s CPU ( 2 calls, 10.600 s avg)
dvqpsi_us : 0.25s CPU ( 120 calls, 0.002 s avg)
ortho : 0.08s CPU ( 270 calls, 0.000 s avg)
cgsolve : 17.47s CPU ( 450 calls, 0.039 s avg)
incdrhoscf : 0.57s CPU ( 450 calls, 0.001 s avg)
addusddens : 0.97s CPU ( 13 calls, 0.075 s avg)
vpsifft : 0.24s CPU ( 210 calls, 0.001 s avg)
dv_of_drho : 0.95s CPU ( 45 calls, 0.021 s avg)
mix_pot : 0.66s CPU ( 14 calls, 0.047 s avg)
symdvscf : 7.68s CPU ( 9 calls, 0.853 s avg)
newdq : 1.34s CPU ( 14 calls, 0.096 s avg)
mix_pot : 0.68s CPU ( 14 calls, 0.049 s avg)
symdvscf : 7.46s CPU ( 9 calls, 0.829 s avg)
newdq : 1.30s CPU ( 14 calls, 0.093 s avg)
adddvscf : 0.03s CPU ( 330 calls, 0.000 s avg)
drhodvus : 0.03s CPU ( 2 calls, 0.015 s avg)
drhodvus : 0.02s CPU ( 2 calls, 0.010 s avg)
dvqpsi_us : 0.28s CPU ( 120 calls, 0.002 s avg)
dvqpsi_us_on : 0.04s CPU ( 120 calls, 0.000 s avg)
dvqpsi_us : 0.25s CPU ( 120 calls, 0.002 s avg)
dvqpsi_us_on : 0.08s CPU ( 120 calls, 0.001 s avg)
cgsolve : 17.32s CPU ( 450 calls, 0.038 s avg)
ch_psi : 16.87s CPU ( 5694 calls, 0.003 s avg)
cgsolve : 17.47s CPU ( 450 calls, 0.039 s avg)
ch_psi : 17.01s CPU ( 5694 calls, 0.003 s avg)
ch_psi : 16.87s CPU ( 5694 calls, 0.003 s avg)
h_psiq : 15.20s CPU ( 5694 calls, 0.003 s avg)
last : 1.59s CPU ( 5694 calls, 0.000 s avg)
ch_psi : 17.01s CPU ( 5694 calls, 0.003 s avg)
h_psiq : 15.48s CPU ( 5694 calls, 0.003 s avg)
last : 1.46s CPU ( 5694 calls, 0.000 s avg)
h_psiq : 15.20s CPU ( 5694 calls, 0.003 s avg)
firstfft : 9.68s CPU ( 19975 calls, 0.000 s avg)
secondfft : 3.10s CPU ( 19975 calls, 0.000 s avg)
add_vuspsi : 1.03s CPU ( 5694 calls, 0.000 s avg)
h_psiq : 15.48s CPU ( 5694 calls, 0.003 s avg)
firstfft : 9.87s CPU ( 19976 calls, 0.000 s avg)
secondfft : 2.94s CPU ( 19976 calls, 0.000 s avg)
add_vuspsi : 0.93s CPU ( 5694 calls, 0.000 s avg)
incdrhoscf : 0.78s CPU ( 450 calls, 0.002 s avg)
addusdbec : 0.06s CPU ( 510 calls, 0.000 s avg)
incdrhoscf : 0.57s CPU ( 450 calls, 0.001 s avg)
addusdbec : 0.07s CPU ( 510 calls, 0.000 s avg)
drhodvus : 0.03s CPU ( 2 calls, 0.015 s avg)
drhodvus : 0.02s CPU ( 2 calls, 0.010 s avg)
General routines
ccalbec : 0.87s CPU ( 14908 calls, 0.000 s avg)
cft3 : 1.99s CPU ( 335 calls, 0.006 s avg)
cft3s : 6.69s CPU ( 47665 calls, 0.000 s avg)
cinterpolate : 0.71s CPU ( 96 calls, 0.007 s avg)
davcio : 0.65s CPU ( 2279 calls, 0.000 s avg)
write_rec : 0.11s CPU ( 9 calls, 0.012 s avg)
ccalbec : 0.80s CPU ( 14908 calls, 0.000 s avg)
cft3 : 1.89s CPU ( 335 calls, 0.006 s avg)
cft3s : 6.52s CPU ( 47667 calls, 0.000 s avg)
cinterpolate : 0.69s CPU ( 96 calls, 0.007 s avg)
davcio : 0.56s CPU ( 2279 calls, 0.000 s avg)
write_rec : 0.09s CPU ( 9 calls, 0.010 s avg)

68
examples/example02/reference/c.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:33:59
Today is 10Nov2005 at 2:39:20
Ultrasoft (Vanderbilt) Pseudopotentials
@ -82,7 +82,7 @@
starting charge 7.99992, renormalised to 8.00000
Starting wfc are atomic
total cpu time spent up to now is 1.03 secs
total cpu time spent up to now is 1.02 secs
Self-consistent Calculation
@ -90,7 +90,7 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 1.26 secs
total cpu time spent up to now is 1.24 secs
total energy = -22.83950786 ryd
estimated scf accuracy < 0.12529347 ryd
@ -99,7 +99,7 @@
Davidson diagonalization with overlap
ethr = 1.57E-03, avg # of iterations = 1.8
total cpu time spent up to now is 1.46 secs
total cpu time spent up to now is 1.44 secs
total energy = -22.85147489 ryd
estimated scf accuracy < 0.00235292 ryd
@ -108,7 +108,7 @@
Davidson diagonalization with overlap
ethr = 2.94E-05, avg # of iterations = 2.8
total cpu time spent up to now is 1.69 secs
total cpu time spent up to now is 1.66 secs
total energy = -22.85263410 ryd
estimated scf accuracy < 0.00006364 ryd
@ -117,7 +117,7 @@
Davidson diagonalization with overlap
ethr = 7.96E-07, avg # of iterations = 2.9
total cpu time spent up to now is 1.91 secs
total cpu time spent up to now is 1.88 secs
total energy = -22.85267360 ryd
estimated scf accuracy < 0.00000317 ryd
@ -126,7 +126,7 @@
Davidson diagonalization with overlap
ethr = 3.96E-08, avg # of iterations = 2.2
total cpu time spent up to now is 2.13 secs
total cpu time spent up to now is 2.10 secs
total energy = -22.85267501 ryd
estimated scf accuracy < 0.00000005 ryd
@ -135,7 +135,7 @@
Davidson diagonalization with overlap
ethr = 6.12E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2.35 secs
total cpu time spent up to now is 2.31 secs
End of self-consistent calculation
@ -192,46 +192,46 @@
Writing output data file C.save
PWSCF : 2.36s CPU time
PWSCF : 2.33s CPU time
init_run : 0.96s CPU
electrons : 1.32s CPU
init_run : 0.95s CPU
electrons : 1.30s CPU
electrons : 1.32s CPU
c_bands : 0.37s CPU ( 6 calls, 0.062 s avg)
electrons : 1.30s CPU
c_bands : 0.36s CPU ( 6 calls, 0.060 s avg)
sum_band : 0.47s CPU ( 6 calls, 0.078 s avg)
v_of_rho : 0.14s CPU ( 7 calls, 0.020 s avg)
newd : 0.23s CPU ( 7 calls, 0.033 s avg)
mix_rho : 0.03s CPU ( 6 calls, 0.005 s avg)
newd : 0.22s CPU ( 7 calls, 0.031 s avg)
mix_rho : 0.00s CPU ( 6 calls, 0.000 s avg)
c_bands : 0.37s CPU ( 6 calls, 0.062 s avg)
init_us_2 : 0.01s CPU ( 130 calls, 0.000 s avg)
cegterg : 0.35s CPU ( 60 calls, 0.006 s avg)
c_bands : 0.36s CPU ( 6 calls, 0.060 s avg)
init_us_2 : 0.00s CPU ( 130 calls, 0.000 s avg)
cegterg : 0.34s CPU ( 60 calls, 0.006 s avg)
sum_band : 0.47s CPU ( 6 calls, 0.078 s avg)
becsum : 0.00s CPU ( 60 calls, 0.000 s avg)
addusdens : 0.21s CPU ( 6 calls, 0.035 s avg)
addusdens : 0.20s CPU ( 6 calls, 0.033 s avg)
wfcrot : 0.04s CPU ( 10 calls, 0.004 s avg)
cegterg : 0.35s CPU ( 60 calls, 0.006 s avg)
h_psi : 0.28s CPU ( 217 calls, 0.001 s avg)
g_psi : 0.00s CPU ( 147 calls, 0.000 s avg)
overlap : 0.02s CPU ( 147 calls, 0.000 s avg)
cdiaghg : 0.03s CPU ( 207 calls, 0.000 s avg)
update : 0.02s CPU ( 147 calls, 0.000 s avg)
last : 0.00s CPU ( 60 calls, 0.000 s avg)
cegterg : 0.34s CPU ( 60 calls, 0.006 s avg)
h_psi : 0.27s CPU ( 217 calls, 0.001 s avg)
g_psi : 0.01s CPU ( 147 calls, 0.000 s avg)
overlap : 0.01s CPU ( 147 calls, 0.000 s avg)
cdiaghg : 0.02s CPU ( 207 calls, 0.000 s avg)
update : 0.01s CPU ( 147 calls, 0.000 s avg)
last : 0.02s CPU ( 60 calls, 0.000 s avg)
h_psi : 0.28s CPU ( 217 calls, 0.001 s avg)
h_psi : 0.27s CPU ( 217 calls, 0.001 s avg)
init : 0.00s CPU ( 217 calls, 0.000 s avg)
firstfft : 0.13s CPU ( 798 calls, 0.000 s avg)
secondfft : 0.12s CPU ( 798 calls, 0.000 s avg)
add_vuspsi : 0.02s CPU ( 217 calls, 0.000 s avg)
s_psi : 0.02s CPU ( 217 calls, 0.000 s avg)
firstfft : 0.10s CPU ( 798 calls, 0.000 s avg)
secondfft : 0.14s CPU ( 798 calls, 0.000 s avg)
add_vuspsi : 0.00s CPU ( 217 calls, 0.000 s avg)
s_psi : 0.03s CPU ( 217 calls, 0.000 s avg)
General routines
ccalbec : 0.01s CPU ( 277 calls, 0.000 s avg)
cft3 : 0.32s CPU ( 54 calls, 0.006 s avg)
cft3 : 0.37s CPU ( 54 calls, 0.007 s avg)
cft3s : 0.25s CPU ( 1849 calls, 0.000 s avg)
interpolate : 0.08s CPU ( 13 calls, 0.006 s avg)
davcio : 0.00s CPU ( 190 calls, 0.000 s avg)
interpolate : 0.10s CPU ( 13 calls, 0.008 s avg)
davcio : 0.01s CPU ( 190 calls, 0.000 s avg)

245
examples/example02/reference/ni.nscf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:34:52
Today is 10Nov2005 at 2:40:13
Ultrasoft (Vanderbilt) Pseudopotentials
@ -157,14 +157,13 @@
The potential is recalculated from file ni.rho
Starting wfc are atomic + 3 random wfc
total cpu time spent up to now is 2.30 secs
total cpu time spent up to now is 2.27 secs
Band Structure Calculation
Davidson diagonalization with overlap
WARNING: 1 eigenvalues not converged
ethr = 1.00E-10, avg # of iterations = 14.3
ethr = 1.00E-10, avg # of iterations = 14.2
total cpu time spent up to now is 6.70 secs
total cpu time spent up to now is 6.60 secs
End of band structure calculation
@ -173,450 +172,450 @@
k =-0.1250 0.1250 0.1250 band energies (ev):
5.8691 11.5860 11.8445 11.8445 12.8767 12.8767 35.2157 39.1152
41.0574
5.8691 11.5861 11.8446 11.8446 12.8767 12.8767 35.2157 39.1152
41.0575
k =-0.1250 0.1250 1.1250 band energies (ev):
9.7868 10.1746 12.8808 13.3186 13.6373 16.7913 24.9833 26.3770
9.7869 10.1747 12.8809 13.3187 13.6374 16.7913 24.9834 26.3770
30.0891
k =-0.3750 0.3750-0.1250 band energies (ev):
8.5760 11.2603 11.8472 12.1422 12.7665 13.6868 27.1068 32.6471
8.5760 11.2604 11.8472 12.1423 12.7666 13.6869 27.1068 32.6471
39.6748
k =-0.3750 0.3750 0.8750 band energies (ev):
10.3742 11.0276 11.5679 12.5161 13.2829 17.7604 21.2406 27.2401
10.3742 11.0277 11.5679 12.5162 13.2830 17.7604 21.2406 27.2401
34.3342
k = 0.3750-0.3750 0.6250 band energies (ev):
9.6699 11.5293 11.9962 12.2060 13.5684 15.4906 20.5038 33.7474
9.6700 11.5294 11.9963 12.2060 13.5685 15.4906 20.5039 33.7474
36.0294
k = 0.3750-0.3750 1.6250 band energies (ev):
9.0495 11.8387 11.8387 12.3406 13.3545 13.3545 23.0056 37.0643
9.0496 11.8388 11.8388 12.3406 13.3546 13.3546 23.0057 37.0643
39.2806
k = 0.1250-0.1250 0.3750 band energies (ev):
7.3628 11.1871 12.0404 12.1506 12.7075 13.1523 31.2715 36.2550
7.3628 11.1872 12.0405 12.1506 12.7076 13.1524 31.2715 36.2550
36.8255
k = 0.1250-0.1250 1.3750 band energies (ev):
9.3898 10.5910 12.0588 12.7241 13.4951 13.7975 28.1588 31.5091
9.3898 10.5910 12.0588 12.7242 13.4952 13.7975 28.1588 31.5091
32.3305
k =-0.1250 0.6250 0.1250 band energies (ev):
9.3898 10.5910 12.0588 12.7241 13.4951 13.7975 28.1588 31.5091
9.3898 10.5910 12.0588 12.7242 13.4952 13.7975 28.1588 31.5091
32.3305
k =-0.1250 0.6250 1.1250 band energies (ev):
10.3963 10.6511 11.6341 12.9296 13.5294 19.0431 22.3296 26.0134
10.3963 10.6512 11.6342 12.9297 13.5295 19.0432 22.3297 26.0134
28.3129
k = 0.6250-0.1250 0.8750 band energies (ev):
10.3963 10.6511 11.6341 12.9296 13.5294 19.0431 22.3296 26.0134
10.3963 10.6512 11.6342 12.9297 13.5295 19.0432 22.3297 26.0134
28.3129
k = 0.6250-0.1250 1.8750 band energies (ev):
9.3898 10.5910 12.0588 12.7241 13.4951 13.7975 28.1588 31.5091
9.3898 10.5910 12.0588 12.7242 13.4952 13.7975 28.1588 31.5091
32.3305
k = 0.3750 0.1250 0.6250 band energies (ev):
10.0199 11.0650 11.4388 12.5045 13.2467 15.3183 24.0963 29.7579
32.8997
10.0200 11.0651 11.4389 12.5046 13.2468 15.3184 24.0963 29.7579
32.8998
k = 0.3750 0.1250 1.6250 band energies (ev):
8.5760 11.2603 11.8472 12.1422 12.7665 13.6868 27.1068 32.6471
8.5760 11.2604 11.8472 12.1423 12.7666 13.6869 27.1068 32.6471
39.6748
k =-0.1250-0.8750 0.1250 band energies (ev):
9.7868 10.1746 12.8808 13.3186 13.6373 16.7913 24.9833 26.3770
9.7869 10.1747 12.8809 13.3187 13.6374 16.7913 24.9834 26.3770
30.0891
k =-0.1250-0.8750 1.1250 band energies (ev):
9.7868 10.1746 12.8808 13.3186 13.6373 16.7913 24.9833 26.3770
9.7869 10.1747 12.8809 13.3187 13.6374 16.7913 24.9834 26.3770
30.0891
k =-0.3750 0.3750 0.3750 band energies (ev):
9.0495 11.8387 11.8387 12.3406 13.3545 13.3545 23.0056 37.0643
9.0496 11.8388 11.8388 12.3406 13.3546 13.3546 23.0057 37.0643
39.2806
k =-0.3750 0.3750 1.3750 band energies (ev):
9.6699 11.5293 11.9962 12.2060 13.5684 15.4906 20.5038 33.7474
9.6700 11.5294 11.9963 12.2060 13.5685 15.4906 20.5039 33.7474
36.0294
k = 0.3750-0.3750 1.1250 band energies (ev):
10.3742 11.0276 11.5679 12.5161 13.2829 17.7604 21.2406 27.2401
10.3742 11.0277 11.5679 12.5162 13.2830 17.7604 21.2406 27.2401
34.3342
k = 0.3750-0.3750 2.1250 band energies (ev):
8.5760 11.2603 11.8472 12.1422 12.7665 13.6868 27.1068 32.6471
8.5760 11.2604 11.8472 12.1423 12.7666 13.6869 27.1068 32.6471
39.6748
k =-0.1250-0.3750-0.3750 band energies (ev):
8.5760 11.2603 11.8472 12.1422 12.7665 13.6868 27.1068 32.6471
8.5760 11.2604 11.8472 12.1423 12.7666 13.6869 27.1068 32.6471
39.6748
k =-0.1250-0.3750 0.6250 band energies (ev):
10.0199 11.0650 11.4388 12.5045 13.2467 15.3183 24.0963 29.7579
32.8997
10.0200 11.0651 11.4389 12.5046 13.2468 15.3184 24.0963 29.7579
32.8998
k = 0.6250 0.3750 0.3750 band energies (ev):
9.6699 11.5293 11.9962 12.2060 13.5684 15.4906 20.5038 33.7474
9.6700 11.5294 11.9963 12.2060 13.5685 15.4906 20.5039 33.7474
36.0294
k = 0.6250 0.3750 1.3750 band energies (ev):
9.6699 11.5293 11.9962 12.2060 13.5684 15.4906 20.5038 33.7474
9.6700 11.5294 11.9963 12.2060 13.5685 15.4906 20.5039 33.7474
36.0294
k = 0.3750 0.1250 0.1250 band energies (ev):
7.3628 11.1871 12.0404 12.1506 12.7075 13.1523 31.2715 36.2550
7.3628 11.1872 12.0405 12.1506 12.7076 13.1524 31.2715 36.2550
36.8255
k = 0.3750 0.1250 1.1250 band energies (ev):
10.3963 10.6511 11.6341 12.9296 13.5294 19.0431 22.3296 26.0134
10.3963 10.6512 11.6342 12.9297 13.5295 19.0432 22.3297 26.0134
28.3129
k = 0.1250 0.1250 0.6250 band energies (ev):
9.3898 10.5910 12.0588 12.7241 13.4951 13.7975 28.1588 31.5091
9.3898 10.5910 12.0588 12.7242 13.4952 13.7975 28.1588 31.5091
32.3305
k = 0.1250 0.1250 1.6250 band energies (ev):
7.3628 11.1871 12.0404 12.1506 12.7075 13.1523 31.2715 36.2550
7.3628 11.1872 12.0405 12.1506 12.7076 13.1524 31.2715 36.2550
36.8255
k = 0.8750 0.1250 0.6250 band energies (ev):
10.3963 10.6511 11.6341 12.9296 13.5294 19.0431 22.3296 26.0134
10.3963 10.6512 11.6342 12.9297 13.5295 19.0432 22.3297 26.0134
28.3129
k = 0.8750 0.1250 1.6250 band energies (ev):
10.3963 10.6511 11.6341 12.9296 13.5294 19.0431 22.3296 26.0134
10.3963 10.6512 11.6342 12.9297 13.5295 19.0432 22.3297 26.0134
28.3129
k =-0.6250 0.8750-0.1250 band energies (ev):
10.3963 10.6511 11.6341 12.9296 13.5294 19.0431 22.3296 26.0134
10.3963 10.6512 11.6342 12.9297 13.5295 19.0432 22.3297 26.0134
28.3129
k =-0.6250 0.8750 0.8750 band energies (ev):
7.3628 11.1871 12.0404 12.1506 12.7075 13.1523 31.2715 36.2550
7.3628 11.1872 12.0405 12.1506 12.7076 13.1524 31.2715 36.2550
36.8255
k = 0.6250-0.1250 0.3750 band energies (ev):
10.0199 11.0650 11.4388 12.5045 13.2467 15.3183 24.0963 29.7579
32.8997
10.0200 11.0651 11.4389 12.5046 13.2468 15.3184 24.0963 29.7579
32.8998
k = 0.6250-0.1250 1.3750 band energies (ev):
10.3742 11.0276 11.5679 12.5161 13.2829 17.7604 21.2406 27.2401
10.3742 11.0277 11.5679 12.5162 13.2830 17.7604 21.2406 27.2401
34.3342
k =-0.3750 0.6250 0.1250 band energies (ev):
10.0199 11.0650 11.4388 12.5045 13.2467 15.3183 24.0963 29.7579
32.8997
10.0200 11.0651 11.4389 12.5046 13.2468 15.3184 24.0963 29.7579
32.8998
k =-0.3750 0.6250 1.1250 band energies (ev):
10.0199 11.0650 11.4388 12.5045 13.2467 15.3183 24.0963 29.7579
32.8997
10.0200 11.0651 11.4389 12.5046 13.2468 15.3184 24.0963 29.7579
32.8998
k = 0.1250 0.1250-0.8750 band energies (ev):
9.7868 10.1746 12.8808 13.3186 13.6373 16.7913 24.9833 26.3770
9.7869 10.1747 12.8809 13.3187 13.6374 16.7913 24.9834 26.3770
30.0891
k = 0.1250 0.1250 0.1250 band energies (ev):
5.8691 11.5860 11.8445 11.8445 12.8767 12.8767 35.2157 39.1152
41.0574
5.8691 11.5861 11.8446 11.8446 12.8767 12.8767 35.2157 39.1152
41.0575
k = 1.1250 0.3750 0.3750 band energies (ev):
10.3742 11.0276 11.5679 12.5161 13.2829 17.7604 21.2406 27.2401
10.3742 11.0277 11.5679 12.5162 13.2830 17.7604 21.2406 27.2401
34.3342
k = 1.1250 0.3750 1.3750 band energies (ev):
10.0199 11.0650 11.4388 12.5045 13.2467 15.3183 24.0963 29.7579
32.8997
10.0200 11.0651 11.4389 12.5046 13.2468 15.3184 24.0963 29.7579
32.8998
------ SPIN DOWN ----------
k =-0.1250 0.1250 0.1250 band energies (ev):
5.8246 12.4413 12.7265 12.7265 13.5943 13.5943 35.2399 38.9861
5.8246 12.4414 12.7266 12.7266 13.5943 13.5943 35.2399 38.9861
41.0917
k =-0.1250 0.1250 1.1250 band energies (ev):
10.2062 10.8926 13.6496 14.1046 14.5798 17.0377 25.1828 26.4725
10.2063 10.8927 13.6497 14.1046 14.5799 17.0377 25.1828 26.4725
30.1028
k =-0.3750 0.3750-0.1250 band energies (ev):
8.6215 11.9888 12.5911 12.9253 13.5912 14.4941 27.2785 32.7149
8.6215 11.9889 12.5911 12.9254 13.5913 14.4942 27.2785 32.7149
39.6093
k =-0.3750 0.3750 0.8750 band energies (ev):
10.9676 11.5077 12.2770 13.2421 14.2139 18.1049 21.5393 27.3703
10.9676 11.5077 12.2770 13.2421 14.2140 18.1050 21.5393 27.3703
34.3963
k = 0.3750-0.3750 0.6250 band energies (ev):
10.1807 12.1361 12.7456 12.7903 14.4652 15.8884 20.9015 33.7531
10.1807 12.1362 12.7457 12.7903 14.4653 15.8885 20.9015 33.7531
36.0978
k = 0.3750-0.3750 1.6250 band energies (ev):
9.3301 12.5970 12.5970 12.6754 14.2216 14.2216 23.2884 36.9021
9.3301 12.5971 12.5971 12.6755 14.2217 14.2217 23.2885 36.9020
39.3687
k = 0.1250-0.1250 0.3750 band energies (ev):
7.3338 11.9947 12.8314 13.0157 13.4830 13.9135 31.3760 36.3337
7.3338 11.9948 12.8314 13.0158 13.4830 13.9136 31.3760 36.3337
36.7662
k = 0.1250-0.1250 1.3750 band energies (ev):
9.5394 11.3395 12.7030 13.5714 14.3251 14.5126 28.2788 31.5785
9.5394 11.3395 12.7031 13.5715 14.3252 14.5127 28.2788 31.5786
32.3846
k =-0.1250 0.6250 0.1250 band energies (ev):
9.5394 11.3395 12.7030 13.5714 14.3251 14.5126 28.2788 31.5785
9.5394 11.3395 12.7031 13.5715 14.3252 14.5127 28.2788 31.5786
32.3846
k =-0.1250 0.6250 1.1250 band energies (ev):
10.8787 11.3192 12.3413 13.6405 14.5086 19.3203 22.5345 26.1702
10.8788 11.3192 12.3414 13.6406 14.5087 19.3203 22.5346 26.1702
28.4087
k = 0.6250-0.1250 0.8750 band energies (ev):
10.8787 11.3192 12.3413 13.6405 14.5086 19.3203 22.5345 26.1702
10.8788 11.3192 12.3414 13.6406 14.5087 19.3203 22.5346 26.1702
28.4087
k = 0.6250-0.1250 1.8750 band energies (ev):
9.5394 11.3395 12.7030 13.5714 14.3251 14.5126 28.2788 31.5785
9.5394 11.3395 12.7031 13.5715 14.3252 14.5127 28.2788 31.5786
32.3846
k = 0.3750 0.1250 0.6250 band energies (ev):
10.3484 11.6736 12.1541 13.2529 14.1293 15.9155 24.3090 29.8494
10.3484 11.6736 12.1542 13.2530 14.1294 15.9156 24.3090 29.8495
32.9698
k = 0.3750 0.1250 1.6250 band energies (ev):
8.6215 11.9888 12.5911 12.9253 13.5912 14.4941 27.2785 32.7149
8.6215 11.9889 12.5911 12.9254 13.5913 14.4942 27.2785 32.7149
39.6093
k =-0.1250-0.8750 0.1250 band energies (ev):
10.2062 10.8926 13.6496 14.1046 14.5798 17.0377 25.1828 26.4725
10.2063 10.8927 13.6497 14.1046 14.5799 17.0377 25.1828 26.4725
30.1028
k =-0.1250-0.8750 1.1250 band energies (ev):
10.2062 10.8926 13.6496 14.1046 14.5798 17.0377 25.1828 26.4725
10.2063 10.8927 13.6497 14.1046 14.5799 17.0377 25.1828 26.4725
30.1028
k =-0.3750 0.3750 0.3750 band energies (ev):
9.3301 12.5970 12.5970 12.6754 14.2216 14.2216 23.2884 36.9021
9.3301 12.5971 12.5971 12.6755 14.2217 14.2217 23.2885 36.9020
39.3687
k =-0.3750 0.3750 1.3750 band energies (ev):
10.1807 12.1361 12.7456 12.7903 14.4652 15.8884 20.9015 33.7531
10.1807 12.1362 12.7457 12.7903 14.4653 15.8885 20.9015 33.7531
36.0978
k = 0.3750-0.3750 1.1250 band energies (ev):
10.9676 11.5077 12.2770 13.2421 14.2139 18.1049 21.5393 27.3703
10.9676 11.5077 12.2770 13.2421 14.2140 18.1050 21.5393 27.3703
34.3963
k = 0.3750-0.3750 2.1250 band energies (ev):
8.6215 11.9888 12.5911 12.9253 13.5912 14.4941 27.2785 32.7149
8.6215 11.9889 12.5911 12.9254 13.5913 14.4942 27.2785 32.7149
39.6093
k =-0.1250-0.3750-0.3750 band energies (ev):
8.6215 11.9888 12.5911 12.9253 13.5912 14.4941 27.2785 32.7149
8.6215 11.9889 12.5911 12.9254 13.5913 14.4942 27.2785 32.7149
39.6093
k =-0.1250-0.3750 0.6250 band energies (ev):
10.3484 11.6736 12.1541 13.2529 14.1293 15.9155 24.3090 29.8494
10.3484 11.6736 12.1542 13.2530 14.1294 15.9156 24.3090 29.8495
32.9698
k = 0.6250 0.3750 0.3750 band energies (ev):
10.1807 12.1361 12.7456 12.7903 14.4652 15.8884 20.9015 33.7531
10.1807 12.1362 12.7457 12.7903 14.4653 15.8885 20.9015 33.7531
36.0978
k = 0.6250 0.3750 1.3750 band energies (ev):
10.1807 12.1361 12.7456 12.7903 14.4652 15.8884 20.9015 33.7531
10.1807 12.1362 12.7457 12.7903 14.4653 15.8885 20.9015 33.7531
36.0978
k = 0.3750 0.1250 0.1250 band energies (ev):
7.3338 11.9947 12.8314 13.0157 13.4830 13.9135 31.3760 36.3337
7.3338 11.9948 12.8314 13.0158 13.4830 13.9136 31.3760 36.3337
36.7662
k = 0.3750 0.1250 1.1250 band energies (ev):
10.8787 11.3192 12.3413 13.6405 14.5086 19.3203 22.5345 26.1702
10.8788 11.3192 12.3414 13.6406 14.5087 19.3203 22.5346 26.1702
28.4087
k = 0.1250 0.1250 0.6250 band energies (ev):
9.5394 11.3395 12.7030 13.5714 14.3251 14.5126 28.2788 31.5785
9.5394 11.3395 12.7031 13.5715 14.3252 14.5127 28.2788 31.5786
32.3846
k = 0.1250 0.1250 1.6250 band energies (ev):
7.3338 11.9947 12.8314 13.0157 13.4830 13.9135 31.3760 36.3337
7.3338 11.9948 12.8314 13.0158 13.4830 13.9136 31.3760 36.3337
36.7662
k = 0.8750 0.1250 0.6250 band energies (ev):
10.8787 11.3192 12.3413 13.6405 14.5086 19.3203 22.5345 26.1702
10.8788 11.3192 12.3414 13.6406 14.5087 19.3203 22.5346 26.1702
28.4087
k = 0.8750 0.1250 1.6250 band energies (ev):
10.8787 11.3192 12.3413 13.6405 14.5086 19.3203 22.5345 26.1702
10.8788 11.3192 12.3414 13.6406 14.5087 19.3203 22.5346 26.1702
28.4087
k =-0.6250 0.8750-0.1250 band energies (ev):
10.8787 11.3192 12.3413 13.6405 14.5086 19.3203 22.5345 26.1702
10.8788 11.3192 12.3414 13.6406 14.5087 19.3203 22.5346 26.1702
28.4087
k =-0.6250 0.8750 0.8750 band energies (ev):
7.3338 11.9947 12.8314 13.0157 13.4830 13.9135 31.3760 36.3337
7.3338 11.9948 12.8314 13.0158 13.4830 13.9136 31.3760 36.3337
36.7662
k = 0.6250-0.1250 0.3750 band energies (ev):
10.3484 11.6736 12.1541 13.2529 14.1293 15.9155 24.3090 29.8494
10.3484 11.6736 12.1542 13.2530 14.1294 15.9156 24.3090 29.8495
32.9698
k = 0.6250-0.1250 1.3750 band energies (ev):
10.9676 11.5077 12.2770 13.2421 14.2139 18.1049 21.5393 27.3703
10.9676 11.5077 12.2770 13.2421 14.2140 18.1050 21.5393 27.3703
34.3963
k =-0.3750 0.6250 0.1250 band energies (ev):
10.3484 11.6736 12.1541 13.2529 14.1293 15.9155 24.3090 29.8494
10.3484 11.6736 12.1542 13.2530 14.1294 15.9156 24.3090 29.8495
32.9698
k =-0.3750 0.6250 1.1250 band energies (ev):
10.3484 11.6736 12.1541 13.2529 14.1293 15.9155 24.3090 29.8494
10.3484 11.6736 12.1542 13.2530 14.1294 15.9156 24.3090 29.8495
32.9698
k = 0.1250 0.1250-0.8750 band energies (ev):
10.2062 10.8926 13.6496 14.1046 14.5798 17.0377 25.1828 26.4725
10.2063 10.8927 13.6497 14.1046 14.5799 17.0377 25.1828 26.4725
30.1028
k = 0.1250 0.1250 0.1250 band energies (ev):
5.8246 12.4413 12.7265 12.7265 13.5943 13.5943 35.2399 38.9861
5.8246 12.4414 12.7266 12.7266 13.5943 13.5943 35.2399 38.9861
41.0917
k = 1.1250 0.3750 0.3750 band energies (ev):
10.9676 11.5077 12.2770 13.2421 14.2139 18.1049 21.5393 27.3703
10.9676 11.5077 12.2770 13.2421 14.2140 18.1050 21.5393 27.3703
34.3963
k = 1.1250 0.3750 1.3750 band energies (ev):
10.3484 11.6736 12.1541 13.2529 14.1293 15.9155 24.3090 29.8494
10.3484 11.6736 12.1542 13.2530 14.1294 15.9156 24.3090 29.8495
32.9698
the Fermi energy is 14.2796 ev
the Fermi energy is 14.2797 ev
Writing output data file ni.save
PWSCF : 7.13s CPU time
PWSCF : 7.04s CPU time
init_run : 2.21s CPU
electrons : 4.41s CPU
init_run : 2.18s CPU
electrons : 4.34s CPU
electrons : 4.41s CPU
c_bands : 4.40s CPU
sum_band : 0.37s CPU
electrons : 4.34s CPU
c_bands : 4.33s CPU
sum_band : 0.38s CPU
v_of_rho : 0.13s CPU
newd : 0.12s CPU
newd : 0.11s CPU
c_bands : 4.40s CPU
init_us_2 : 0.06s CPU ( 240 calls, 0.000 s avg)
cegterg : 4.36s CPU ( 81 calls, 0.054 s avg)
c_bands : 4.33s CPU
init_us_2 : 0.07s CPU ( 240 calls, 0.000 s avg)
cegterg : 4.28s CPU ( 80 calls, 0.053 s avg)
sum_band : 0.37s CPU
becsum : 0.01s CPU ( 80 calls, 0.000 s avg)
sum_band : 0.38s CPU
becsum : 0.00s CPU ( 80 calls, 0.000 s avg)
addusdens : 0.13s CPU
wfcrot : 0.31s CPU ( 80 calls, 0.004 s avg)
cegterg : 4.36s CPU ( 81 calls, 0.054 s avg)
h_psi : 2.65s CPU ( 1303 calls, 0.002 s avg)
g_psi : 0.07s CPU ( 1142 calls, 0.000 s avg)
overlap : 0.21s CPU ( 1142 calls, 0.000 s avg)
cdiaghg : 1.02s CPU ( 1222 calls, 0.001 s avg)
update : 0.25s CPU ( 1142 calls, 0.000 s avg)
last : 0.19s CPU ( 243 calls, 0.001 s avg)
cegterg : 4.28s CPU ( 80 calls, 0.053 s avg)
h_psi : 2.80s CPU ( 1298 calls, 0.002 s avg)
g_psi : 0.02s CPU ( 1138 calls, 0.000 s avg)
overlap : 0.28s CPU ( 1138 calls, 0.000 s avg)
cdiaghg : 0.93s CPU ( 1218 calls, 0.001 s avg)
update : 0.23s CPU ( 1138 calls, 0.000 s avg)
last : 0.11s CPU ( 241 calls, 0.000 s avg)
h_psi : 2.65s CPU ( 1303 calls, 0.002 s avg)
init : 0.00s CPU ( 1303 calls, 0.000 s avg)
firstfft : 1.17s CPU ( 7338 calls, 0.000 s avg)
secondfft : 1.02s CPU ( 7338 calls, 0.000 s avg)
add_vuspsi : 0.13s CPU ( 1303 calls, 0.000 s avg)
s_psi : 0.09s CPU ( 1303 calls, 0.000 s avg)
h_psi : 2.80s CPU ( 1298 calls, 0.002 s avg)
init : 0.02s CPU ( 1298 calls, 0.000 s avg)
firstfft : 1.08s CPU ( 7304 calls, 0.000 s avg)
secondfft : 1.27s CPU ( 7304 calls, 0.000 s avg)
add_vuspsi : 0.13s CPU ( 1298 calls, 0.000 s avg)
s_psi : 0.09s CPU ( 1298 calls, 0.000 s avg)
General routines
ccalbec : 0.16s CPU ( 1383 calls, 0.000 s avg)
cft3 : 0.08s CPU ( 28 calls, 0.003 s avg)
cft3s : 2.10s CPU ( 15400 calls, 0.000 s avg)
ccalbec : 0.22s CPU ( 1378 calls, 0.000 s avg)
cft3 : 0.10s CPU ( 28 calls, 0.004 s avg)
cft3s : 2.26s CPU ( 15332 calls, 0.000 s avg)
interpolate : 0.02s CPU ( 4 calls, 0.005 s avg)
davcio : 0.02s CPU ( 321 calls, 0.000 s avg)
davcio : 0.02s CPU ( 320 calls, 0.000 s avg)

132
examples/example02/reference/ni.phX.out
View File

@ -1,6 +1,6 @@
Program PHONON v.3.0 starts ...
Today is 17Oct2005 at 2:34:59
Today is 10Nov2005 at 2:40:20
Ultrasoft (Vanderbilt) Pseudopotentials
@ -166,7 +166,7 @@
Representation 1 1 modes - To be done
Representation 2 2 modes - To be done
PHONON : 5.35s CPU time
PHONON : 5.21s CPU time
Alpha used in Ewald sum = 2.8000
@ -176,26 +176,26 @@
Self-consistent Calculation
iter # 1 total cpu time : 8.2 secs av.it.: 4.9
iter # 1 total cpu time : 8.0 secs av.it.: 4.9
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.469E-03
iter # 2 total cpu time : 10.1 secs av.it.: 6.8
iter # 2 total cpu time : 9.9 secs av.it.: 6.7
thresh= 0.217E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.270E-03
iter # 3 total cpu time : 11.9 secs av.it.: 6.2
iter # 3 total cpu time : 11.7 secs av.it.: 6.2
thresh= 0.164E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.350E-07
iter # 4 total cpu time : 13.8 secs av.it.: 6.6
iter # 4 total cpu time : 13.5 secs av.it.: 6.6
thresh= 0.187E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.317E-09
iter # 5 total cpu time : 15.6 secs av.it.: 5.7
iter # 5 total cpu time : 15.2 secs av.it.: 5.8
thresh= 0.178E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-10
iter # 6 total cpu time : 17.4 secs av.it.: 6.2
iter # 6 total cpu time : 17.0 secs av.it.: 6.2
thresh= 0.321E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.583E-13
iter # 7 total cpu time : 19.3 secs av.it.: 6.6
thresh= 0.241E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-14
iter # 7 total cpu time : 18.8 secs av.it.: 6.5
thresh= 0.242E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-14
End of self-consistent calculation
@ -206,23 +206,23 @@
Self-consistent Calculation
iter # 1 total cpu time : 22.8 secs av.it.: 4.4
iter # 1 total cpu time : 22.2 secs av.it.: 4.4
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.142E-04
iter # 2 total cpu time : 26.6 secs av.it.: 7.7
iter # 2 total cpu time : 25.8 secs av.it.: 7.7
thresh= 0.377E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.540E-06
iter # 3 total cpu time : 30.4 secs av.it.: 7.5
iter # 3 total cpu time : 29.5 secs av.it.: 7.5
thresh= 0.735E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.322E-08
iter # 4 total cpu time : 34.0 secs av.it.: 6.9
iter # 4 total cpu time : 33.0 secs av.it.: 6.9
thresh= 0.567E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.573E-11
iter # 5 total cpu time : 37.7 secs av.it.: 7.0
iter # 5 total cpu time : 36.6 secs av.it.: 7.0
thresh= 0.239E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.146E-12
iter # 6 total cpu time : 41.4 secs av.it.: 7.3
thresh= 0.382E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.853E-14
iter # 6 total cpu time : 40.2 secs av.it.: 7.3
thresh= 0.382E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.854E-14
End of self-consistent calculation
@ -239,84 +239,84 @@
q = ( 0.000000000 0.000000000 1.000000000 )
**************************************************************************
omega( 1) = 6.619003 [THz] = 220.787632 [cm-1]
omega( 2) = 6.619003 [THz] = 220.787632 [cm-1]
omega( 3) = 8.934821 [THz] = 298.035525 [cm-1]
omega( 1) = 6.613392 [THz] = 220.600489 [cm-1]
omega( 2) = 6.613392 [THz] = 220.600489 [cm-1]
omega( 3) = 8.930576 [THz] = 297.893934 [cm-1]
**************************************************************************
PHONON : 41.77s CPU time
PHONON : 40.55s CPU time
INITIALIZATION:
phq_setup : 0.40s CPU
phq_init : 4.89s CPU
phq_setup : 0.39s CPU
phq_init : 4.76s CPU
phq_init : 4.89s CPU
set_drhoc : 1.17s CPU ( 3 calls, 0.390 s avg)
init_vloc : 0.01s CPU ( 2 calls, 0.005 s avg)
init_us_1 : 1.46s CPU
newd : 0.11s CPU
dvanqq : 1.21s CPU
drho : 1.29s CPU
phq_init : 4.76s CPU
set_drhoc : 1.16s CPU ( 3 calls, 0.387 s avg)
init_vloc : 0.02s CPU ( 2 calls, 0.010 s avg)
init_us_1 : 1.45s CPU
newd : 0.10s CPU
dvanqq : 1.14s CPU
drho : 1.27s CPU
DYNAMICAL MATRIX:
dynmat0 : 0.99s CPU
phqscf : 35.41s CPU
dynmat0 : 1.00s CPU
phqscf : 34.32s CPU
dynmatrix : 0.02s CPU
phqscf : 35.41s CPU
solve_linter : 35.29s CPU ( 2 calls, 17.645 s avg)
phqscf : 34.32s CPU
solve_linter : 34.20s CPU ( 2 calls, 17.100 s avg)
drhodv : 0.12s CPU ( 2 calls, 0.060 s avg)
dynmat0 : 0.99s CPU
dynmat0 : 1.00s CPU
dynmat_us : 0.08s CPU
d2ionq : 0.00s CPU
dynmatcc : 0.91s CPU
dynmatcc : 0.92s CPU
dynmat_us : 0.08s CPU
addusdynmat : 0.00s CPU
phqscf : 35.41s CPU
solve_linter : 35.29s CPU ( 2 calls, 17.645 s avg)
phqscf : 34.32s CPU
solve_linter : 34.20s CPU ( 2 calls, 17.100 s avg)
solve_linter : 35.29s CPU ( 2 calls, 17.645 s avg)
dvqpsi_us : 0.78s CPU ( 120 calls, 0.007 s avg)
ortho : 0.36s CPU ( 760 calls, 0.000 s avg)
cgsolve : 17.65s CPU ( 760 calls, 0.023 s avg)
solve_linter : 34.20s CPU ( 2 calls, 17.100 s avg)
dvqpsi_us : 0.70s CPU ( 120 calls, 0.006 s avg)
ortho : 0.43s CPU ( 760 calls, 0.001 s avg)
cgsolve : 16.85s CPU ( 760 calls, 0.022 s avg)
incdrhoscf : 1.44s CPU ( 760 calls, 0.002 s avg)
addusddens : 3.84s CPU ( 15 calls, 0.256 s avg)
addusddens : 3.76s CPU ( 15 calls, 0.251 s avg)
vpsifft : 1.08s CPU ( 640 calls, 0.002 s avg)
dv_of_drho : 2.84s CPU ( 19 calls, 0.149 s avg)
mix_pot : 0.47s CPU ( 13 calls, 0.036 s avg)
symdvscf : 1.88s CPU ( 13 calls, 0.145 s avg)
newdq : 4.01s CPU ( 13 calls, 0.308 s avg)
adddvscf : 0.12s CPU ( 640 calls, 0.000 s avg)
dv_of_drho : 2.66s CPU ( 19 calls, 0.140 s avg)
mix_pot : 0.48s CPU ( 13 calls, 0.037 s avg)
symdvscf : 1.90s CPU ( 13 calls, 0.146 s avg)
newdq : 3.89s CPU ( 13 calls, 0.299 s avg)
adddvscf : 0.15s CPU ( 640 calls, 0.000 s avg)
drhodvus : 0.02s CPU ( 2 calls, 0.010 s avg)
dvqpsi_us : 0.78s CPU ( 120 calls, 0.007 s avg)
dvqpsi_us_on : 0.32s CPU ( 120 calls, 0.003 s avg)
dvqpsi_us : 0.70s CPU ( 120 calls, 0.006 s avg)
dvqpsi_us_on : 0.24s CPU ( 120 calls, 0.002 s avg)
cgsolve : 17.65s CPU ( 760 calls, 0.023 s avg)
ch_psi : 17.06s CPU ( 5984 calls, 0.003 s avg)
cgsolve : 16.85s CPU ( 760 calls, 0.022 s avg)
ch_psi : 16.26s CPU ( 5986 calls, 0.003 s avg)
ch_psi : 17.06s CPU ( 5984 calls, 0.003 s avg)
h_psiq : 15.17s CPU ( 5984 calls, 0.003 s avg)
last : 1.76s CPU ( 5984 calls, 0.000 s avg)
ch_psi : 16.26s CPU ( 5986 calls, 0.003 s avg)
h_psiq : 14.33s CPU ( 5986 calls, 0.002 s avg)
last : 1.82s CPU ( 5986 calls, 0.000 s avg)
h_psiq : 15.17s CPU ( 5984 calls, 0.003 s avg)
firstfft : 7.71s CPU ( 28603 calls, 0.000 s avg)
secondfft : 4.74s CPU ( 28603 calls, 0.000 s avg)
add_vuspsi : 0.95s CPU ( 5984 calls, 0.000 s avg)
h_psiq : 14.33s CPU ( 5986 calls, 0.002 s avg)
firstfft : 7.10s CPU ( 28588 calls, 0.000 s avg)
secondfft : 4.39s CPU ( 28588 calls, 0.000 s avg)
add_vuspsi : 0.98s CPU ( 5986 calls, 0.000 s avg)
incdrhoscf : 1.44s CPU ( 760 calls, 0.002 s avg)
addusdbec : 0.18s CPU ( 880 calls, 0.000 s avg)
addusdbec : 0.14s CPU ( 880 calls, 0.000 s avg)
drhodvus : 0.02s CPU ( 2 calls, 0.010 s avg)
General routines
ccalbec : 1.30s CPU ( 14648 calls, 0.000 s avg)
cft3 : 2.06s CPU ( 676 calls, 0.003 s avg)
cft3s : 11.17s CPU ( 75707 calls, 0.000 s avg)
cinterpolate : 0.33s CPU ( 82 calls, 0.004 s avg)
davcio : 0.66s CPU ( 3636 calls, 0.000 s avg)
write_rec : 0.10s CPU ( 13 calls, 0.008 s avg)
ccalbec : 1.22s CPU ( 14652 calls, 0.000 s avg)
cft3 : 2.10s CPU ( 676 calls, 0.003 s avg)
cft3s : 10.47s CPU ( 75677 calls, 0.000 s avg)
cinterpolate : 0.36s CPU ( 82 calls, 0.004 s avg)
davcio : 0.68s CPU ( 3636 calls, 0.000 s avg)
write_rec : 0.09s CPU ( 13 calls, 0.007 s avg)

198
examples/example02/reference/ni.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:34:42
Today is 10Nov2005 at 2:40: 3
Ultrasoft (Vanderbilt) Pseudopotentials
@ -99,18 +99,18 @@
starting charge 9.99954, renormalised to 10.00000
Starting wfc are atomic + 3 random wfc
total cpu time spent up to now is 1.97 secs
total cpu time spent up to now is 1.96 secs
Self-consistent Calculation
iteration # 1 ecut= 27.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.5
ethr = 1.00E-02, avg # of iterations = 4.3
total cpu time spent up to now is 2.84 secs
total cpu time spent up to now is 2.80 secs
total energy = -85.61961188 ryd
estimated scf accuracy < 0.60009222 ryd
total energy = -85.61971884 ryd
estimated scf accuracy < 0.59994457 ryd
total magnetization = 1.62 Bohr mag/cell
absolute magnetization = 1.64 Bohr mag/cell
@ -119,10 +119,10 @@
Davidson diagonalization with overlap
ethr = 6.00E-03, avg # of iterations = 1.2
total cpu time spent up to now is 3.53 secs
total cpu time spent up to now is 3.48 secs
total energy = -85.74951431 ryd
estimated scf accuracy < 0.80475126 ryd
total energy = -85.74955064 ryd
estimated scf accuracy < 0.80441974 ryd
total magnetization = 0.69 Bohr mag/cell
absolute magnetization = 0.75 Bohr mag/cell
@ -131,91 +131,91 @@
Davidson diagonalization with overlap
ethr = 6.00E-03, avg # of iterations = 1.0
total cpu time spent up to now is 4.21 secs
total cpu time spent up to now is 4.14 secs
total energy = -85.88873275 ryd
estimated scf accuracy < 0.02482820 ryd
total energy = -85.88873462 ryd
estimated scf accuracy < 0.02481596 ryd
total magnetization = 0.86 Bohr mag/cell
absolute magnetization = 1.00 Bohr mag/cell
iteration # 4 ecut= 27.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 2.48E-04, avg # of iterations = 1.0
ethr = 2.48E-04, avg # of iterations = 1.2
total cpu time spent up to now is 4.89 secs
total cpu time spent up to now is 4.83 secs
total energy = -85.89652988 ryd
estimated scf accuracy < 0.00066237 ryd
total energy = -85.89652990 ryd
estimated scf accuracy < 0.00065552 ryd
total magnetization = 0.69 Bohr mag/cell
absolute magnetization = 0.82 Bohr mag/cell
iteration # 5 ecut= 27.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 6.62E-06, avg # of iterations = 1.6
ethr = 6.56E-06, avg # of iterations = 1.4
total cpu time spent up to now is 5.59 secs
total cpu time spent up to now is 5.51 secs
total energy = -85.89674157 ryd
estimated scf accuracy < 0.00002572 ryd
total energy = -85.89674175 ryd
estimated scf accuracy < 0.00002450 ryd
total magnetization = 0.69 Bohr mag/cell
absolute magnetization = 0.81 Bohr mag/cell
iteration # 6 ecut= 27.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 2.57E-07, avg # of iterations = 1.4
ethr = 2.45E-07, avg # of iterations = 1.5
total cpu time spent up to now is 6.30 secs
total cpu time spent up to now is 6.21 secs
total energy = -85.89676733 ryd
estimated scf accuracy < 0.00000386 ryd
total energy = -85.89676729 ryd
estimated scf accuracy < 0.00000423 ryd
total magnetization = 0.69 Bohr mag/cell
absolute magnetization = 0.79 Bohr mag/cell
iteration # 7 ecut= 27.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 3.86E-08, avg # of iterations = 1.1
ethr = 4.23E-08, avg # of iterations = 1.1
total cpu time spent up to now is 6.99 secs
total cpu time spent up to now is 6.90 secs
total energy = -85.89676915 ryd
estimated scf accuracy < 0.00000199 ryd
total energy = -85.89676921 ryd
estimated scf accuracy < 0.00000194 ryd
total magnetization = 0.69 Bohr mag/cell
absolute magnetization = 0.79 Bohr mag/cell
iteration # 8 ecut= 27.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.99E-08, avg # of iterations = 1.1
ethr = 1.94E-08, avg # of iterations = 1.1
total cpu time spent up to now is 7.68 secs
total cpu time spent up to now is 7.58 secs
total energy = -85.89676974 ryd
estimated scf accuracy < 0.00000003 ryd
total energy = -85.89676972 ryd
estimated scf accuracy < 0.00000004 ryd
total magnetization = 0.69 Bohr mag/cell
absolute magnetization = 0.79 Bohr mag/cell
iteration # 9 ecut= 27.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 3.03E-10, avg # of iterations = 1.1
ethr = 3.71E-10, avg # of iterations = 1.1
total cpu time spent up to now is 8.38 secs
total cpu time spent up to now is 8.26 secs
total energy = -85.89676981 ryd
estimated scf accuracy < 0.00000017 ryd
estimated scf accuracy < 0.00000021 ryd
total magnetization = 0.69 Bohr mag/cell
absolute magnetization = 0.79 Bohr mag/cell
iteration # 10 ecut= 27.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 3.03E-10, avg # of iterations = 1.1
ethr = 3.71E-10, avg # of iterations = 1.1
total cpu time spent up to now is 9.06 secs
total cpu time spent up to now is 8.93 secs
End of self-consistent calculation
@ -224,53 +224,53 @@
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
5.8691 11.5863 11.8447 11.8447 12.8769 12.8769 35.2157 39.1153
5.8691 11.5862 11.8447 11.8447 12.8769 12.8769 35.2157 39.1152
41.0575
k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev):
8.5761 11.2606 11.8474 12.1425 12.7668 13.6871 27.1069 32.6471
39.6749
8.5760 11.2605 11.8474 12.1424 12.7667 13.6870 27.1068 32.6471
39.6748
k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev):
9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5040 33.7474
36.0295
9.6701 11.5295 11.9964 12.2061 13.5686 15.4907 20.5039 33.7474
36.0294
k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev):
7.3628 11.1874 12.0406 12.1508 12.7078 13.1526 31.2716 36.2551
36.8256
7.3628 11.1873 12.0406 12.1508 12.7077 13.1525 31.2716 36.2550
36.8255
k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev):
9.3898 10.5912 12.0590 12.7244 13.4954 13.7977 28.1588 31.5092
9.3898 10.5911 12.0589 12.7243 13.4954 13.7976 28.1588 31.5092
32.3306
k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev):
10.3965 10.6513 11.6343 12.9299 13.5297 19.0432 22.3297 26.0135
28.3130
10.3964 10.6513 11.6343 12.9298 13.5296 19.0432 22.3297 26.0134
28.3129
k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev):
10.0201 11.0652 11.4391 12.5047 13.2470 15.3185 24.0964 29.7580
10.0200 11.0652 11.4390 12.5047 13.2470 15.3185 24.0964 29.7580
32.8998
k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev):
9.7870 10.1748 12.8810 13.3189 13.6376 16.7914 24.9834 26.3770
9.7870 10.1748 12.8810 13.3189 13.6375 16.7914 24.9834 26.3770
30.0891
k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev):
9.0497 11.8390 11.8390 12.3407 13.3548 13.3548 23.0057 37.0643
39.2807
9.0496 11.8389 11.8389 12.3407 13.3547 13.3547 23.0057 37.0643
39.2806
k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev):
10.3744 11.0278 11.5681 12.5163 13.2832 17.7605 21.2407 27.2402
34.3343
10.3743 11.0278 11.5680 12.5163 13.2832 17.7605 21.2407 27.2402
34.3342
------ SPIN DOWN ----------
@ -282,17 +282,17 @@
k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev):
8.6215 11.9889 12.5912 12.9255 13.5914 14.4943 27.2786 32.7149
39.6092
8.6215 11.9889 12.5912 12.9255 13.5914 14.4942 27.2786 32.7149
39.6093
k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev):
10.1807 12.1363 12.7458 12.7904 14.4654 15.8885 20.9016 33.7531
10.1807 12.1362 12.7458 12.7904 14.4654 15.8885 20.9016 33.7531
36.0978
k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev):
7.3338 11.9948 12.8315 13.0159 13.4831 13.9137 31.3760 36.3337
7.3338 11.9948 12.8315 13.0159 13.4831 13.9136 31.3760 36.3337
36.7662
k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev):
@ -307,7 +307,7 @@
k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev):
10.3484 11.6737 12.1543 13.2531 14.1295 15.9156 24.3090 29.8495
10.3484 11.6737 12.1543 13.2530 14.1295 15.9156 24.3091 29.8495
32.9698
k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev):
@ -317,25 +317,25 @@
k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev):
9.3301 12.5972 12.5972 12.6755 14.2218 14.2218 23.2885 36.9020
9.3302 12.5971 12.5971 12.6755 14.2217 14.2217 23.2885 36.9020
39.3687
k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev):
10.9677 11.5078 12.2771 13.2422 14.2141 18.1050 21.5393 27.3703
10.9677 11.5078 12.2771 13.2422 14.2141 18.1050 21.5393 27.3704
34.3963
the Fermi energy is 14.2798 ev
! total energy = -85.89676983 ryd
estimated scf accuracy < 5.0E-10 ryd
estimated scf accuracy < 1.4E-10 ryd
band energy sum = 8.76141149 ryd
one-electron contribution = -2.06712606 ryd
hartree contribution = 15.23669612 ryd
xc contribution = -30.12080889 ryd
band energy sum = 8.76138904 ryd
one-electron contribution = -2.06715892 ryd
hartree contribution = 15.23674388 ryd
xc contribution = -30.12082376 ryd
ewald contribution = -68.94529435 ryd
correction for metals = -0.00023665 ryd
correction for metals = -0.00023669 ryd
total magnetization = 0.69 Bohr mag/cell
absolute magnetization = 0.79 Bohr mag/cell
@ -350,47 +350,47 @@
Writing output data file ni.save
PWSCF : 9.54s CPU time
PWSCF : 9.40s CPU time
init_run : 1.88s CPU
electrons : 7.09s CPU
forces : 0.46s CPU
init_run : 1.86s CPU
electrons : 6.98s CPU
forces : 0.44s CPU
electrons : 7.09s CPU
c_bands : 2.08s CPU ( 10 calls, 0.208 s avg)
sum_band : 2.10s CPU ( 10 calls, 0.210 s avg)
electrons : 6.98s CPU
c_bands : 2.10s CPU ( 10 calls, 0.210 s avg)
sum_band : 2.05s CPU ( 10 calls, 0.205 s avg)
v_of_rho : 1.55s CPU ( 11 calls, 0.141 s avg)
newd : 1.27s CPU ( 11 calls, 0.115 s avg)
mix_rho : 0.08s CPU ( 10 calls, 0.008 s avg)
newd : 1.15s CPU ( 11 calls, 0.105 s avg)
mix_rho : 0.10s CPU ( 10 calls, 0.010 s avg)
c_bands : 2.08s CPU ( 10 calls, 0.208 s avg)
init_us_2 : 0.11s CPU ( 440 calls, 0.000 s avg)
cegterg : 1.93s CPU ( 200 calls, 0.010 s avg)
c_bands : 2.10s CPU ( 10 calls, 0.210 s avg)
init_us_2 : 0.14s CPU ( 440 calls, 0.000 s avg)
cegterg : 1.98s CPU ( 200 calls, 0.010 s avg)
sum_band : 2.10s CPU ( 10 calls, 0.210 s avg)
becsum : 0.01s CPU ( 200 calls, 0.000 s avg)
addusdens : 1.26s CPU ( 10 calls, 0.126 s avg)
sum_band : 2.05s CPU ( 10 calls, 0.205 s avg)
becsum : 0.00s CPU ( 200 calls, 0.000 s avg)
addusdens : 1.23s CPU ( 10 calls, 0.123 s avg)
wfcrot : 0.05s CPU ( 20 calls, 0.003 s avg)
cegterg : 1.93s CPU ( 200 calls, 0.010 s avg)
h_psi : 1.22s CPU ( 519 calls, 0.002 s avg)
g_psi : 0.02s CPU ( 299 calls, 0.000 s avg)
overlap : 0.06s CPU ( 299 calls, 0.000 s avg)
cdiaghg : 0.25s CPU ( 499 calls, 0.001 s avg)
update : 0.05s CPU ( 299 calls, 0.000 s avg)
last : 0.04s CPU ( 200 calls, 0.000 s avg)
cegterg : 1.98s CPU ( 200 calls, 0.010 s avg)
h_psi : 1.38s CPU ( 520 calls, 0.003 s avg)
g_psi : 0.03s CPU ( 300 calls, 0.000 s avg)
overlap : 0.04s CPU ( 300 calls, 0.000 s avg)
cdiaghg : 0.21s CPU ( 500 calls, 0.000 s avg)
update : 0.04s CPU ( 300 calls, 0.000 s avg)
last : 0.05s CPU ( 200 calls, 0.000 s avg)
h_psi : 1.22s CPU ( 519 calls, 0.002 s avg)
init : 0.00s CPU ( 519 calls, 0.000 s avg)
firstfft : 0.50s CPU ( 4081 calls, 0.000 s avg)
secondfft : 0.58s CPU ( 4081 calls, 0.000 s avg)
add_vuspsi : 0.04s CPU ( 519 calls, 0.000 s avg)
s_psi : 0.08s CPU ( 519 calls, 0.000 s avg)
h_psi : 1.38s CPU ( 520 calls, 0.003 s avg)
init : 0.02s CPU ( 520 calls, 0.000 s avg)
firstfft : 0.51s CPU ( 4082 calls, 0.000 s avg)
secondfft : 0.58s CPU ( 4082 calls, 0.000 s avg)
add_vuspsi : 0.09s CPU ( 520 calls, 0.000 s avg)
s_psi : 0.11s CPU ( 520 calls, 0.000 s avg)
General routines
ccalbec : 0.07s CPU ( 739 calls, 0.000 s avg)
cft3 : 1.02s CPU ( 347 calls, 0.003 s avg)
cft3s : 1.19s CPU ( 10004 calls, 0.000 s avg)
interpolate : 0.18s CPU ( 42 calls, 0.004 s avg)
davcio : 0.03s CPU ( 640 calls, 0.000 s avg)
ccalbec : 0.13s CPU ( 740 calls, 0.000 s avg)
cft3 : 0.95s CPU ( 347 calls, 0.003 s avg)
cft3s : 1.32s CPU ( 10006 calls, 0.000 s avg)
interpolate : 0.16s CPU ( 42 calls, 0.004 s avg)
davcio : 0.04s CPU ( 640 calls, 0.000 s avg)

58
examples/example02/reference/si.nscfX.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:32:18
Today is 10Nov2005 at 2:37:40
Ultrasoft (Vanderbilt) Pseudopotentials
@ -101,13 +101,13 @@
The potential is recalculated from file si.rho
Starting wfc are atomic
total cpu time spent up to now is 0.51 secs
total cpu time spent up to now is 0.53 secs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.6
total cpu time spent up to now is 2.94 secs
total cpu time spent up to now is 2.96 secs
End of band structure calculation
@ -273,40 +273,40 @@
Writing output data file si.save
PWSCF : 3.06s CPU time
PWSCF : 3.10s CPU time
init_run : 0.50s CPU
electrons : 2.43s CPU
init_run : 0.52s CPU
electrons : 2.44s CPU
electrons : 2.43s CPU
electrons : 2.44s CPU
c_bands : 2.43s CPU
sum_band : 0.10s CPU
v_of_rho : 0.00s CPU
sum_band : 0.11s CPU
v_of_rho : 0.01s CPU
c_bands : 2.43s CPU
init_us_2 : 0.03s CPU ( 120 calls, 0.000 s avg)
cegterg : 2.38s CPU ( 40 calls, 0.060 s avg)
init_us_2 : 0.01s CPU ( 120 calls, 0.000 s avg)
cegterg : 2.40s CPU ( 40 calls, 0.060 s avg)
sum_band : 0.10s CPU
sum_band : 0.11s CPU
wfcrot : 0.36s CPU ( 40 calls, 0.009 s avg)
cegterg : 2.38s CPU ( 40 calls, 0.060 s avg)
h_psi : 2.30s CPU ( 544 calls, 0.004 s avg)
g_psi : 0.06s CPU ( 464 calls, 0.000 s avg)
overlap : 0.04s CPU ( 464 calls, 0.000 s avg)
cdiaghg : 0.13s CPU ( 504 calls, 0.000 s avg)
update : 0.08s CPU ( 464 calls, 0.000 s avg)
last : 0.07s CPU ( 158 calls, 0.000 s avg)
wfcrot : 0.40s CPU ( 40 calls, 0.010 s avg)
cegterg : 2.40s CPU ( 40 calls, 0.060 s avg)
h_psi : 2.42s CPU ( 544 calls, 0.004 s avg)
g_psi : 0.05s CPU ( 464 calls, 0.000 s avg)
overlap : 0.06s CPU ( 464 calls, 0.000 s avg)
cdiaghg : 0.06s CPU ( 504 calls, 0.000 s avg)
update : 0.12s CPU ( 464 calls, 0.000 s avg)
last : 0.05s CPU ( 158 calls, 0.000 s avg)
h_psi : 2.30s CPU ( 544 calls, 0.004 s avg)
init : 0.01s CPU ( 544 calls, 0.000 s avg)
firstfft : 1.03s CPU ( 2040 calls, 0.001 s avg)
secondfft : 1.10s CPU ( 2040 calls, 0.001 s avg)
add_vuspsi : 0.05s CPU ( 544 calls, 0.000 s avg)
h_psi : 2.42s CPU ( 544 calls, 0.004 s avg)
init : 0.00s CPU ( 544 calls, 0.000 s avg)
firstfft : 1.05s CPU ( 2040 calls, 0.001 s avg)
secondfft : 1.13s CPU ( 2040 calls, 0.001 s avg)
add_vuspsi : 0.06s CPU ( 544 calls, 0.000 s avg)
General routines
ccalbec : 0.07s CPU ( 544 calls, 0.000 s avg)
cft3 : 0.00s CPU ( 3 calls, 0.000 s avg)
cft3s : 2.14s CPU ( 4240 calls, 0.001 s avg)
davcio : 0.04s CPU ( 160 calls, 0.000 s avg)
ccalbec : 0.04s CPU ( 544 calls, 0.000 s avg)
cft3 : 0.01s CPU ( 3 calls, 0.003 s avg)
cft3s : 2.18s CPU ( 4240 calls, 0.001 s avg)
davcio : 0.02s CPU ( 160 calls, 0.000 s avg)

58
examples/example02/reference/si.nscfXsingle.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:32:58
Today is 10Nov2005 at 2:38:19
Ultrasoft (Vanderbilt) Pseudopotentials
@ -317,13 +317,13 @@
The potential is recalculated from file si.rho
Starting wfc are atomic
total cpu time spent up to now is 2.82 secs
total cpu time spent up to now is 2.81 secs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.6
total cpu time spent up to now is 17.85 secs
total cpu time spent up to now is 18.21 secs
End of band structure calculation
@ -1353,40 +1353,40 @@
Writing output data file si.save
PWSCF : 18.61s CPU time
PWSCF : 18.99s CPU time
init_run : 2.81s CPU
electrons : 15.04s CPU
init_run : 2.79s CPU
electrons : 15.41s CPU
electrons : 15.04s CPU
c_bands : 15.03s CPU
sum_band : 0.65s CPU
electrons : 15.41s CPU
c_bands : 15.40s CPU
sum_band : 0.67s CPU
v_of_rho : 0.00s CPU
c_bands : 15.03s CPU
init_us_2 : 0.20s CPU ( 768 calls, 0.000 s avg)
cegterg : 14.92s CPU ( 256 calls, 0.058 s avg)
c_bands : 15.40s CPU
init_us_2 : 0.15s CPU ( 768 calls, 0.000 s avg)
cegterg : 15.26s CPU ( 256 calls, 0.060 s avg)
sum_band : 0.65s CPU
sum_band : 0.67s CPU
wfcrot : 2.50s CPU ( 256 calls, 0.010 s avg)
cegterg : 14.92s CPU ( 256 calls, 0.058 s avg)
h_psi : 15.29s CPU ( 3472 calls, 0.004 s avg)
g_psi : 0.16s CPU ( 2960 calls, 0.000 s avg)
overlap : 0.43s CPU ( 2960 calls, 0.000 s avg)
cdiaghg : 0.81s CPU ( 3216 calls, 0.000 s avg)
update : 0.32s CPU ( 2960 calls, 0.000 s avg)
last : 0.15s CPU ( 1008 calls, 0.000 s avg)
wfcrot : 2.45s CPU ( 256 calls, 0.010 s avg)
cegterg : 15.26s CPU ( 256 calls, 0.060 s avg)
h_psi : 15.07s CPU ( 3472 calls, 0.004 s avg)
g_psi : 0.24s CPU ( 2960 calls, 0.000 s avg)
overlap : 0.53s CPU ( 2960 calls, 0.000 s avg)
cdiaghg : 0.72s CPU ( 3216 calls, 0.000 s avg)
update : 0.45s CPU ( 2960 calls, 0.000 s avg)
last : 0.36s CPU ( 1008 calls, 0.000 s avg)
h_psi : 15.29s CPU ( 3472 calls, 0.004 s avg)
init : 0.09s CPU ( 3472 calls, 0.000 s avg)
firstfft : 6.82s CPU ( 13000 calls, 0.001 s avg)
secondfft : 6.98s CPU ( 13000 calls, 0.001 s avg)
add_vuspsi : 0.42s CPU ( 3472 calls, 0.000 s avg)
h_psi : 15.07s CPU ( 3472 calls, 0.004 s avg)
init : 0.03s CPU ( 3472 calls, 0.000 s avg)
firstfft : 7.46s CPU ( 13000 calls, 0.001 s avg)
secondfft : 6.42s CPU ( 13000 calls, 0.000 s avg)
add_vuspsi : 0.30s CPU ( 3472 calls, 0.000 s avg)
General routines
ccalbec : 0.28s CPU ( 3472 calls, 0.000 s avg)
ccalbec : 0.35s CPU ( 3472 calls, 0.000 s avg)
cft3 : 0.00s CPU ( 3 calls, 0.000 s avg)
cft3s : 13.75s CPU ( 27024 calls, 0.001 s avg)
davcio : 0.09s CPU ( 1024 calls, 0.000 s avg)
cft3s : 13.76s CPU ( 27024 calls, 0.001 s avg)
davcio : 0.15s CPU ( 1024 calls, 0.000 s avg)

118
examples/example02/reference/si.phG.out
View File

@ -1,6 +1,6 @@
Program PHONON v.3.0 starts ...
Today is 17Oct2005 at 2:31:48
Today is 10Nov2005 at 2:37: 9
Ultrasoft (Vanderbilt) Pseudopotentials
@ -87,28 +87,28 @@
Electric Fields Calculation
iter # 1 total cpu time : 4.0 secs av.it.: 5.5
iter # 1 total cpu time : 4.1 secs av.it.: 5.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.888E-06
iter # 2 total cpu time : 5.8 secs av.it.: 9.3
iter # 2 total cpu time : 5.9 secs av.it.: 9.3
thresh= 0.942E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.337E-07
iter # 3 total cpu time : 7.6 secs av.it.: 9.2
iter # 3 total cpu time : 7.7 secs av.it.: 9.2
thresh= 0.184E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.354E-09
iter # 4 total cpu time : 9.4 secs av.it.: 9.3
iter # 4 total cpu time : 9.5 secs av.it.: 9.3
thresh= 0.188E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.151E-11
iter # 5 total cpu time : 11.2 secs av.it.: 9.0
iter # 5 total cpu time : 11.3 secs av.it.: 9.0
thresh= 0.123E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.191E-14
End of electric fields calculation
Dielectric constant in cartesian axis
( 13.809168042 0.000000000 0.000000000 )
( 0.000000000 13.809168042 0.000000000 )
( 0.000000000 0.000000000 13.809168042 )
( 13.809167935 0.000000000 0.000000000 )
( 0.000000000 13.809167935 0.000000000 )
( 0.000000000 0.000000000 13.809167935 )
Effective charges E-U in cartesian axis
@ -130,16 +130,16 @@
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.190E-06
iter # 2 total cpu time : 14.8 secs av.it.: 9.5
thresh= 0.435E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.330E-08
thresh= 0.436E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.330E-08
iter # 3 total cpu time : 16.7 secs av.it.: 9.3
iter # 3 total cpu time : 16.7 secs av.it.: 9.4
thresh= 0.574E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.334E-10
iter # 4 total cpu time : 18.5 secs av.it.: 8.8
thresh= 0.578E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.312E-13
thresh= 0.578E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.311E-13
iter # 5 total cpu time : 20.4 secs av.it.: 9.3
thresh= 0.177E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.291E-15
thresh= 0.176E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.290E-15
End of self-consistent calculation
@ -150,20 +150,20 @@
Self-consistent Calculation
iter # 1 total cpu time : 21.7 secs av.it.: 5.1
iter # 1 total cpu time : 21.7 secs av.it.: 5.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.133E-06
iter # 2 total cpu time : 23.6 secs av.it.: 9.6
thresh= 0.365E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.475E-08
thresh= 0.365E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.474E-08
iter # 3 total cpu time : 25.6 secs av.it.: 9.5
iter # 3 total cpu time : 25.5 secs av.it.: 9.5
thresh= 0.689E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.441E-10
iter # 4 total cpu time : 27.4 secs av.it.: 9.4
thresh= 0.664E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.100E-12
iter # 4 total cpu time : 27.4 secs av.it.: 9.3
thresh= 0.664E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.101E-12
iter # 5 total cpu time : 29.4 secs av.it.: 9.6
thresh= 0.316E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.146E-14
iter # 5 total cpu time : 29.3 secs av.it.: 9.6
thresh= 0.318E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.152E-14
End of self-consistent calculation
@ -195,15 +195,15 @@
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
omega( 1) = 0.112845 [THz] = 3.764141 [cm-1]
omega( 2) = 0.112845 [THz] = 3.764141 [cm-1]
omega( 3) = 0.112845 [THz] = 3.764141 [cm-1]
omega( 4) = 15.296991 [THz] = 510.256082 [cm-1]
omega( 5) = 15.296991 [THz] = 510.256082 [cm-1]
omega( 6) = 15.296991 [THz] = 510.256082 [cm-1]
omega( 1) = 0.110889 [THz] = 3.698877 [cm-1]
omega( 2) = 0.110889 [THz] = 3.698877 [cm-1]
omega( 3) = 0.110889 [THz] = 3.698877 [cm-1]
omega( 4) = 15.296991 [THz] = 510.256091 [cm-1]
omega( 5) = 15.296991 [THz] = 510.256091 [cm-1]
omega( 6) = 15.296991 [THz] = 510.256091 [cm-1]
**************************************************************************
PHONON : 29.40s CPU time
PHONON : 29.36s CPU time
INITIALIZATION:
phq_setup : 0.01s CPU
@ -214,17 +214,17 @@
init_us_1 : 0.04s CPU
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
solve_e : 11.07s CPU
dielec : 0.00s CPU
zstar_eu : 0.38s CPU
solve_e : 11.15s CPU
dielec : 0.01s CPU
zstar_eu : 0.36s CPU
DYNAMICAL MATRIX:
dynmat0 : 0.02s CPU
phqscf : 17.79s CPU
phqscf : 17.68s CPU
dynmatrix : 0.02s CPU
phqscf : 17.79s CPU
solve_linter : 17.75s CPU ( 2 calls, 8.875 s avg)
phqscf : 17.68s CPU
solve_linter : 17.64s CPU ( 2 calls, 8.820 s avg)
drhodv : 0.04s CPU ( 2 calls, 0.020 s avg)
dynmat0 : 0.02s CPU
@ -233,41 +233,41 @@
dynmat_us : 0.02s CPU
phqscf : 17.79s CPU
solve_linter : 17.75s CPU ( 2 calls, 8.875 s avg)
phqscf : 17.68s CPU
solve_linter : 17.64s CPU ( 2 calls, 8.820 s avg)
solve_linter : 17.75s CPU ( 2 calls, 8.875 s avg)
dvqpsi_us : 0.74s CPU ( 120 calls, 0.006 s avg)
ortho : 0.09s CPU ( 300 calls, 0.000 s avg)
cgsolve : 21.60s CPU ( 480 calls, 0.045 s avg)
incdrhoscf : 2.34s CPU ( 450 calls, 0.005 s avg)
vpsifft : 1.02s CPU ( 240 calls, 0.004 s avg)
dv_of_drho : 0.15s CPU ( 45 calls, 0.003 s avg)
mix_pot : 0.21s CPU ( 15 calls, 0.014 s avg)
symdvscf : 1.56s CPU ( 10 calls, 0.156 s avg)
solve_linter : 17.64s CPU ( 2 calls, 8.820 s avg)
dvqpsi_us : 0.71s CPU ( 120 calls, 0.006 s avg)
ortho : 0.11s CPU ( 300 calls, 0.000 s avg)
cgsolve : 21.46s CPU ( 480 calls, 0.045 s avg)
incdrhoscf : 2.23s CPU ( 450 calls, 0.005 s avg)
vpsifft : 1.06s CPU ( 240 calls, 0.004 s avg)
dv_of_drho : 0.16s CPU ( 45 calls, 0.004 s avg)
mix_pot : 0.20s CPU ( 15 calls, 0.013 s avg)
symdvscf : 1.57s CPU ( 10 calls, 0.157 s avg)
dvqpsi_us : 0.74s CPU ( 120 calls, 0.006 s avg)
dvqpsi_us_on : 0.03s CPU ( 120 calls, 0.000 s avg)
dvqpsi_us : 0.71s CPU ( 120 calls, 0.006 s avg)
dvqpsi_us_on : 0.04s CPU ( 120 calls, 0.000 s avg)
cgsolve : 21.60s CPU ( 480 calls, 0.045 s avg)
ch_psi : 20.86s CPU ( 5019 calls, 0.004 s avg)
cgsolve : 21.46s CPU ( 480 calls, 0.045 s avg)
ch_psi : 20.78s CPU ( 5023 calls, 0.004 s avg)
ch_psi : 20.86s CPU ( 5019 calls, 0.004 s avg)
h_psiq : 19.79s CPU ( 5019 calls, 0.004 s avg)
last : 1.00s CPU ( 5019 calls, 0.000 s avg)
ch_psi : 20.78s CPU ( 5023 calls, 0.004 s avg)
h_psiq : 19.52s CPU ( 5023 calls, 0.004 s avg)
last : 1.17s CPU ( 5023 calls, 0.000 s avg)
h_psiq : 19.79s CPU ( 5019 calls, 0.004 s avg)
firstfft : 9.32s CPU ( 18170 calls, 0.001 s avg)
secondfft : 9.01s CPU ( 18170 calls, 0.000 s avg)
add_vuspsi : 0.43s CPU ( 5019 calls, 0.000 s avg)
h_psiq : 19.52s CPU ( 5023 calls, 0.004 s avg)
firstfft : 9.08s CPU ( 18175 calls, 0.000 s avg)
secondfft : 8.81s CPU ( 18175 calls, 0.000 s avg)
add_vuspsi : 0.49s CPU ( 5023 calls, 0.000 s avg)
incdrhoscf : 2.34s CPU ( 450 calls, 0.005 s avg)
incdrhoscf : 2.23s CPU ( 450 calls, 0.005 s avg)
General routines
ccalbec : 0.60s CPU ( 10888 calls, 0.000 s avg)
cft3 : 0.12s CPU ( 137 calls, 0.001 s avg)
cft3s : 21.00s CPU ( 43912 calls, 0.000 s avg)
ccalbec : 0.52s CPU ( 10896 calls, 0.000 s avg)
cft3 : 0.16s CPU ( 137 calls, 0.001 s avg)
cft3s : 20.53s CPU ( 43922 calls, 0.000 s avg)
davcio : 0.23s CPU ( 1878 calls, 0.000 s avg)
write_rec : 0.02s CPU ( 10 calls, 0.002 s avg)

144
examples/example02/reference/si.phX.out
View File

@ -1,6 +1,6 @@
Program PHONON v.3.0 starts ...
Today is 17Oct2005 at 2:32:21
Today is 10Nov2005 at 2:37:43
Ultrasoft (Vanderbilt) Pseudopotentials
@ -112,7 +112,7 @@
Representation 2 2 modes - To be done
Representation 3 2 modes - To be done
PHONON : 0.14s CPU time
PHONON : 0.12s CPU time
Alpha used in Ewald sum = 0.7000
@ -125,20 +125,20 @@
iter # 1 total cpu time : 1.9 secs av.it.: 5.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.186E-04
iter # 2 total cpu time : 4.4 secs av.it.: 9.0
iter # 2 total cpu time : 4.3 secs av.it.: 8.9
thresh= 0.432E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.254E-04
iter # 3 total cpu time : 6.6 secs av.it.: 8.3
thresh= 0.504E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.517E-08
iter # 3 total cpu time : 6.5 secs av.it.: 8.3
thresh= 0.504E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.519E-08
iter # 4 total cpu time : 9.0 secs av.it.: 8.8
thresh= 0.719E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.748E-10
iter # 4 total cpu time : 8.9 secs av.it.: 8.8
thresh= 0.720E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.750E-10
iter # 5 total cpu time : 11.4 secs av.it.: 8.6
thresh= 0.865E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.224E-11
iter # 5 total cpu time : 11.2 secs av.it.: 8.6
thresh= 0.866E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-11
iter # 6 total cpu time : 13.7 secs av.it.: 8.6
thresh= 0.150E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.704E-14
iter # 6 total cpu time : 13.6 secs av.it.: 8.6
thresh= 0.149E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.701E-14
End of self-consistent calculation
@ -149,20 +149,20 @@
Self-consistent Calculation
iter # 1 total cpu time : 15.3 secs av.it.: 4.5
iter # 1 total cpu time : 15.1 secs av.it.: 4.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.121E-07
iter # 2 total cpu time : 17.7 secs av.it.: 9.3
iter # 2 total cpu time : 17.5 secs av.it.: 9.3
thresh= 0.110E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.550E-09
iter # 3 total cpu time : 20.1 secs av.it.: 8.7
thresh= 0.235E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.202E-10
iter # 3 total cpu time : 19.8 secs av.it.: 8.7
thresh= 0.235E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.201E-10
iter # 4 total cpu time : 22.4 secs av.it.: 8.7
thresh= 0.449E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.242E-13
iter # 4 total cpu time : 22.1 secs av.it.: 8.7
thresh= 0.449E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.241E-13
iter # 5 total cpu time : 24.9 secs av.it.: 9.5
thresh= 0.156E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.687E-16
iter # 5 total cpu time : 24.5 secs av.it.: 9.5
thresh= 0.155E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.710E-16
End of self-consistent calculation
@ -173,20 +173,20 @@
Self-consistent Calculation
iter # 1 total cpu time : 26.7 secs av.it.: 5.5
iter # 1 total cpu time : 26.3 secs av.it.: 5.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.390E-05
iter # 2 total cpu time : 29.2 secs av.it.: 9.3
iter # 2 total cpu time : 28.7 secs av.it.: 9.3
thresh= 0.198E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-05
iter # 3 total cpu time : 31.5 secs av.it.: 8.8
iter # 3 total cpu time : 31.0 secs av.it.: 8.8
thresh= 0.104E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.178E-09
iter # 4 total cpu time : 33.9 secs av.it.: 8.6
iter # 4 total cpu time : 33.3 secs av.it.: 8.6
thresh= 0.133E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.169E-11
iter # 5 total cpu time : 36.2 secs av.it.: 8.7
thresh= 0.130E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.455E-14
iter # 5 total cpu time : 35.6 secs av.it.: 8.7
thresh= 0.130E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.458E-14
End of self-consistent calculation
@ -203,74 +203,74 @@
q = ( 1.000000000 0.000000000 0.000000000 )
**************************************************************************
omega( 1) = 4.209450 [THz] = 140.413086 [cm-1]
omega( 2) = 4.209450 [THz] = 140.413086 [cm-1]
omega( 3) = 12.238294 [THz] = 408.228267 [cm-1]
omega( 4) = 12.238294 [THz] = 408.228267 [cm-1]
omega( 5) = 13.746117 [THz] = 458.524171 [cm-1]
omega( 6) = 13.746117 [THz] = 458.524171 [cm-1]
omega( 1) = 4.209456 [THz] = 140.413270 [cm-1]
omega( 2) = 4.209456 [THz] = 140.413270 [cm-1]
omega( 3) = 12.238293 [THz] = 408.228219 [cm-1]
omega( 4) = 12.238293 [THz] = 408.228219 [cm-1]
omega( 5) = 13.746110 [THz] = 458.523908 [cm-1]
omega( 6) = 13.746110 [THz] = 458.523908 [cm-1]
**************************************************************************
PHONON : 36.26s CPU time
PHONON : 35.65s CPU time
INITIALIZATION:
phq_setup : 0.00s CPU
phq_init : 0.11s CPU
phq_setup : 0.01s CPU
phq_init : 0.10s CPU
phq_init : 0.11s CPU
phq_init : 0.10s CPU
init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg)
init_us_1 : 0.03s CPU
init_us_1 : 0.04s CPU
DYNAMICAL MATRIX:
dynmat0 : 0.03s CPU
phqscf : 36.07s CPU
dynmatrix : 0.01s CPU
phqscf : 35.47s CPU
dynmatrix : 0.03s CPU
phqscf : 36.07s CPU
solve_linter : 35.98s CPU ( 3 calls, 11.993 s avg)
drhodv : 0.09s CPU ( 3 calls, 0.030 s avg)
phqscf : 35.47s CPU
solve_linter : 35.40s CPU ( 3 calls, 11.800 s avg)
drhodv : 0.07s CPU ( 3 calls, 0.023 s avg)
dynmat0 : 0.03s CPU
dynmat_us : 0.02s CPU
d2ionq : 0.01s CPU
dynmat_us : 0.03s CPU
d2ionq : 0.00s CPU
dynmat_us : 0.02s CPU
dynmat_us : 0.03s CPU
phqscf : 36.07s CPU
solve_linter : 35.98s CPU ( 3 calls, 11.993 s avg)
phqscf : 35.47s CPU
solve_linter : 35.40s CPU ( 3 calls, 11.800 s avg)
solve_linter : 35.98s CPU ( 3 calls, 11.993 s avg)
dvqpsi_us : 0.75s CPU ( 120 calls, 0.006 s avg)
ortho : 0.15s CPU ( 640 calls, 0.000 s avg)
cgsolve : 28.26s CPU ( 640 calls, 0.044 s avg)
incdrhoscf : 3.37s CPU ( 640 calls, 0.005 s avg)
vpsifft : 2.27s CPU ( 520 calls, 0.004 s avg)
dv_of_drho : 0.12s CPU ( 32 calls, 0.004 s avg)
mix_pot : 0.15s CPU ( 16 calls, 0.009 s avg)
symdvscf : 0.52s CPU ( 16 calls, 0.032 s avg)
solve_linter : 35.40s CPU ( 3 calls, 11.800 s avg)
dvqpsi_us : 0.71s CPU ( 120 calls, 0.006 s avg)
ortho : 0.10s CPU ( 640 calls, 0.000 s avg)
cgsolve : 27.68s CPU ( 640 calls, 0.043 s avg)
incdrhoscf : 3.25s CPU ( 640 calls, 0.005 s avg)
vpsifft : 2.55s CPU ( 520 calls, 0.005 s avg)
dv_of_drho : 0.13s CPU ( 32 calls, 0.004 s avg)
mix_pot : 0.13s CPU ( 16 calls, 0.008 s avg)
symdvscf : 0.52s CPU ( 16 calls, 0.033 s avg)
dvqpsi_us : 0.75s CPU ( 120 calls, 0.006 s avg)
dvqpsi_us_on : 0.05s CPU ( 120 calls, 0.000 s avg)
dvqpsi_us : 0.71s CPU ( 120 calls, 0.006 s avg)
dvqpsi_us_on : 0.04s CPU ( 120 calls, 0.000 s avg)
cgsolve : 28.26s CPU ( 640 calls, 0.044 s avg)
ch_psi : 27.54s CPU ( 5961 calls, 0.005 s avg)
cgsolve : 27.68s CPU ( 640 calls, 0.043 s avg)
ch_psi : 27.22s CPU ( 5966 calls, 0.005 s avg)
ch_psi : 27.54s CPU ( 5961 calls, 0.005 s avg)
h_psiq : 26.57s CPU ( 5961 calls, 0.004 s avg)
last : 0.86s CPU ( 5961 calls, 0.000 s avg)
ch_psi : 27.22s CPU ( 5966 calls, 0.005 s avg)
h_psiq : 25.94s CPU ( 5966 calls, 0.004 s avg)
last : 1.23s CPU ( 5966 calls, 0.000 s avg)
h_psiq : 26.57s CPU ( 5961 calls, 0.004 s avg)
firstfft : 12.36s CPU ( 21883 calls, 0.001 s avg)
secondfft : 12.09s CPU ( 21883 calls, 0.001 s avg)
add_vuspsi : 0.75s CPU ( 5961 calls, 0.000 s avg)
h_psiq : 25.94s CPU ( 5966 calls, 0.004 s avg)
firstfft : 12.45s CPU ( 21881 calls, 0.001 s avg)
secondfft : 11.39s CPU ( 21881 calls, 0.001 s avg)
add_vuspsi : 0.87s CPU ( 5966 calls, 0.000 s avg)
incdrhoscf : 3.37s CPU ( 640 calls, 0.005 s avg)
incdrhoscf : 3.25s CPU ( 640 calls, 0.005 s avg)
General routines
ccalbec : 0.68s CPU ( 13242 calls, 0.000 s avg)
cft3 : 0.11s CPU ( 98 calls, 0.001 s avg)
cft3s : 28.55s CPU ( 54144 calls, 0.001 s avg)
davcio : 0.30s CPU ( 2690 calls, 0.000 s avg)
write_rec : 0.02s CPU ( 16 calls, 0.001 s avg)
ccalbec : 0.61s CPU ( 13252 calls, 0.000 s avg)
cft3 : 0.13s CPU ( 98 calls, 0.001 s avg)
cft3s : 28.04s CPU ( 54140 calls, 0.001 s avg)
davcio : 0.24s CPU ( 2690 calls, 0.000 s avg)
write_rec : 0.06s CPU ( 16 calls, 0.004 s avg)

96
examples/example02/reference/si.phXsingle.out
View File

@ -1,6 +1,6 @@
Program PHONON v.3.0 starts ...
Today is 17Oct2005 at 2:33:17
Today is 10Nov2005 at 2:38:38
Ultrasoft (Vanderbilt) Pseudopotentials
@ -336,7 +336,7 @@
Representation 6 1 modes - Not done in this run
Compute atoms: 1,
PHONON : 0.22s CPU time
PHONON : 0.23s CPU time
Alpha used in Ewald sum = 0.7000
@ -349,20 +349,20 @@
iter # 1 total cpu time : 5.7 secs av.it.: 5.2
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.781E-05
iter # 2 total cpu time : 13.0 secs av.it.: 8.6
iter # 2 total cpu time : 12.9 secs av.it.: 8.6
thresh= 0.280E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.214E-05
iter # 3 total cpu time : 20.0 secs av.it.: 8.1
thresh= 0.146E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.711E-09
iter # 3 total cpu time : 19.9 secs av.it.: 8.2
thresh= 0.146E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.712E-09
iter # 4 total cpu time : 27.0 secs av.it.: 8.1
iter # 4 total cpu time : 26.8 secs av.it.: 8.2
thresh= 0.267E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-10
iter # 5 total cpu time : 34.0 secs av.it.: 8.0
thresh= 0.344E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.209E-13
iter # 5 total cpu time : 33.7 secs av.it.: 8.0
thresh= 0.343E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.210E-13
iter # 6 total cpu time : 41.3 secs av.it.: 8.5
thresh= 0.145E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.613E-15
iter # 6 total cpu time : 40.9 secs av.it.: 8.5
thresh= 0.145E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.617E-15
End of self-consistent calculation
@ -370,29 +370,29 @@
Dynamical matrix:
3 1 0.000000 0.000000
3 2 0.000000 0.000000
3 2 -0.000001 0.000000
3 3 0.244364 0.000000
3 4 0.000000 0.000000
3 5 -0.202444 0.000000
3 6 0.000000 0.000000
3 6 0.000001 0.000000
PHONON : 41.34s CPU time
PHONON : 40.98s CPU time
INITIALIZATION:
phq_setup : 0.01s CPU
phq_init : 0.19s CPU
phq_setup : 0.00s CPU
phq_init : 0.20s CPU
phq_init : 0.19s CPU
phq_init : 0.20s CPU
init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg)
init_us_1 : 0.04s CPU
init_us_1 : 0.03s CPU
DYNAMICAL MATRIX:
dynmat0 : 0.12s CPU
phqscf : 41.00s CPU
phqscf : 40.63s CPU
dynmatrix : 0.00s CPU
phqscf : 41.00s CPU
solve_linter : 40.93s CPU
phqscf : 40.63s CPU
solve_linter : 40.56s CPU
drhodv : 0.07s CPU
dynmat0 : 0.12s CPU
@ -401,41 +401,41 @@
dynmat_us : 0.11s CPU
phqscf : 41.00s CPU
solve_linter : 40.93s CPU
phqscf : 40.63s CPU
solve_linter : 40.56s CPU
solve_linter : 40.93s CPU
dvqpsi_us : 0.86s CPU ( 128 calls, 0.007 s avg)
ortho : 0.06s CPU ( 768 calls, 0.000 s avg)
cgsolve : 32.13s CPU ( 768 calls, 0.042 s avg)
incdrhoscf : 4.06s CPU ( 768 calls, 0.005 s avg)
vpsifft : 3.24s CPU ( 640 calls, 0.005 s avg)
dv_of_drho : 0.01s CPU ( 6 calls, 0.002 s avg)
mix_pot : 0.03s CPU ( 6 calls, 0.005 s avg)
symdvscf : 0.05s CPU ( 6 calls, 0.008 s avg)
solve_linter : 40.56s CPU
dvqpsi_us : 0.96s CPU ( 128 calls, 0.007 s avg)
ortho : 0.17s CPU ( 768 calls, 0.000 s avg)
cgsolve : 31.91s CPU ( 768 calls, 0.042 s avg)
incdrhoscf : 3.87s CPU ( 768 calls, 0.005 s avg)
vpsifft : 2.94s CPU ( 640 calls, 0.005 s avg)
dv_of_drho : 0.03s CPU ( 6 calls, 0.005 s avg)
mix_pot : 0.02s CPU ( 6 calls, 0.003 s avg)
symdvscf : 0.01s CPU ( 6 calls, 0.002 s avg)
dvqpsi_us : 0.86s CPU ( 128 calls, 0.007 s avg)
dvqpsi_us_on : 0.08s CPU ( 128 calls, 0.001 s avg)
dvqpsi_us : 0.96s CPU ( 128 calls, 0.007 s avg)
dvqpsi_us_on : 0.05s CPU ( 128 calls, 0.000 s avg)
cgsolve : 32.13s CPU ( 768 calls, 0.042 s avg)
ch_psi : 31.24s CPU ( 6776 calls, 0.005 s avg)
cgsolve : 31.91s CPU ( 768 calls, 0.042 s avg)
ch_psi : 30.75s CPU ( 6779 calls, 0.005 s avg)
ch_psi : 31.24s CPU ( 6776 calls, 0.005 s avg)
h_psiq : 30.14s CPU ( 6776 calls, 0.004 s avg)
last : 0.93s CPU ( 6776 calls, 0.000 s avg)
ch_psi : 30.75s CPU ( 6779 calls, 0.005 s avg)
h_psiq : 28.74s CPU ( 6779 calls, 0.004 s avg)
last : 1.87s CPU ( 6779 calls, 0.000 s avg)
h_psiq : 30.14s CPU ( 6776 calls, 0.004 s avg)
firstfft : 14.11s CPU ( 24996 calls, 0.001 s avg)
secondfft : 13.86s CPU ( 24996 calls, 0.001 s avg)
add_vuspsi : 0.75s CPU ( 6776 calls, 0.000 s avg)
h_psiq : 28.74s CPU ( 6779 calls, 0.004 s avg)
firstfft : 12.50s CPU ( 25002 calls, 0.000 s avg)
secondfft : 13.61s CPU ( 25002 calls, 0.001 s avg)
add_vuspsi : 1.07s CPU ( 6779 calls, 0.000 s avg)
incdrhoscf : 4.06s CPU ( 768 calls, 0.005 s avg)
incdrhoscf : 3.87s CPU ( 768 calls, 0.005 s avg)
General routines
ccalbec : 0.72s CPU ( 16112 calls, 0.000 s avg)
cft3 : 0.01s CPU ( 20 calls, 0.000 s avg)
cft3s : 33.21s CPU ( 62414 calls, 0.001 s avg)
davcio : 0.18s CPU ( 4134 calls, 0.000 s avg)
write_rec : 0.01s CPU ( 6 calls, 0.002 s avg)
ccalbec : 0.95s CPU ( 16118 calls, 0.000 s avg)
cft3 : 0.03s CPU ( 20 calls, 0.002 s avg)
cft3s : 31.36s CPU ( 62426 calls, 0.001 s avg)
davcio : 0.39s CPU ( 4134 calls, 0.000 s avg)
write_rec : 0.02s CPU ( 6 calls, 0.003 s avg)

46
examples/example02/reference/si.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:31:46
Today is 10Nov2005 at 2:37: 8
Ultrasoft (Vanderbilt) Pseudopotentials
@ -87,7 +87,7 @@
Davidson diagonalization with overlap
ethr = 7.75E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.52 secs
total cpu time spent up to now is 0.51 secs
total energy = -15.84097415 ryd
estimated scf accuracy < 0.06141563 ryd
@ -96,7 +96,7 @@
Davidson diagonalization with overlap
ethr = 7.68E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.66 secs
total cpu time spent up to now is 0.65 secs
total energy = -15.84406636 ryd
estimated scf accuracy < 0.00214295 ryd
@ -105,7 +105,7 @@
Davidson diagonalization with overlap
ethr = 2.68E-05, avg # of iterations = 2.3
total cpu time spent up to now is 0.83 secs
total cpu time spent up to now is 0.82 secs
total energy = -15.84450811 ryd
estimated scf accuracy < 0.00006907 ryd
@ -189,41 +189,41 @@
Writing output data file si.save
PWSCF : 1.37s CPU time
PWSCF : 1.36s CPU time
init_run : 0.18s CPU
electrons : 1.17s CPU
electrons : 1.17s CPU
c_bands : 0.95s CPU ( 7 calls, 0.136 s avg)
sum_band : 0.17s CPU ( 7 calls, 0.024 s avg)
v_of_rho : 0.02s CPU ( 7 calls, 0.003 s avg)
mix_rho : 0.01s CPU ( 7 calls, 0.001 s avg)
c_bands : 0.92s CPU ( 7 calls, 0.131 s avg)
sum_band : 0.19s CPU ( 7 calls, 0.027 s avg)
v_of_rho : 0.05s CPU ( 7 calls, 0.007 s avg)
mix_rho : 0.00s CPU ( 7 calls, 0.000 s avg)
c_bands : 0.95s CPU ( 7 calls, 0.136 s avg)
c_bands : 0.92s CPU ( 7 calls, 0.131 s avg)
init_us_2 : 0.02s CPU ( 150 calls, 0.000 s avg)
cegterg : 0.90s CPU ( 70 calls, 0.013 s avg)
sum_band : 0.17s CPU ( 7 calls, 0.024 s avg)
sum_band : 0.19s CPU ( 7 calls, 0.027 s avg)
wfcrot : 0.10s CPU ( 10 calls, 0.010 s avg)
cegterg : 0.90s CPU ( 70 calls, 0.013 s avg)
h_psi : 0.86s CPU ( 201 calls, 0.004 s avg)
g_psi : 0.02s CPU ( 121 calls, 0.000 s avg)
overlap : 0.00s CPU ( 121 calls, 0.000 s avg)
cdiaghg : 0.03s CPU ( 191 calls, 0.000 s avg)
update : 0.03s CPU ( 121 calls, 0.000 s avg)
h_psi : 0.92s CPU ( 201 calls, 0.005 s avg)
g_psi : 0.00s CPU ( 121 calls, 0.000 s avg)
overlap : 0.01s CPU ( 121 calls, 0.000 s avg)
cdiaghg : 0.04s CPU ( 191 calls, 0.000 s avg)
update : 0.00s CPU ( 121 calls, 0.000 s avg)
last : 0.01s CPU ( 70 calls, 0.000 s avg)
h_psi : 0.86s CPU ( 201 calls, 0.004 s avg)
h_psi : 0.92s CPU ( 201 calls, 0.005 s avg)
init : 0.00s CPU ( 201 calls, 0.000 s avg)
firstfft : 0.32s CPU ( 799 calls, 0.000 s avg)
secondfft : 0.46s CPU ( 799 calls, 0.001 s avg)
firstfft : 0.47s CPU ( 799 calls, 0.001 s avg)
secondfft : 0.34s CPU ( 799 calls, 0.000 s avg)
add_vuspsi : 0.02s CPU ( 201 calls, 0.000 s avg)
General routines
ccalbec : 0.03s CPU ( 201 calls, 0.000 s avg)
cft3 : 0.02s CPU ( 29 calls, 0.001 s avg)
cft3s : 0.90s CPU ( 1878 calls, 0.000 s avg)
davcio : 0.03s CPU ( 220 calls, 0.000 s avg)
ccalbec : 0.02s CPU ( 201 calls, 0.000 s avg)
cft3 : 0.04s CPU ( 29 calls, 0.001 s avg)
cft3s : 0.89s CPU ( 1878 calls, 0.000 s avg)
davcio : 0.00s CPU ( 220 calls, 0.000 s avg)

366
examples/example03/reference/al001.mm.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:37:11
Today is 10Nov2005 at 2:42:33
Ultrasoft (Vanderbilt) Pseudopotentials
@ -88,7 +88,7 @@
negative rho (up, down): 0.186E-03 0.000E+00
total cpu time spent up to now is 0.90 secs
total cpu time spent up to now is 0.91 secs
total energy = -28.81800044 ryd
estimated scf accuracy < 0.99707290 ryd
@ -97,7 +97,7 @@
Davidson diagonalization with overlap
ethr = 4.75E-03, avg # of iterations = 4.3
total cpu time spent up to now is 1.44 secs
total cpu time spent up to now is 1.46 secs
total energy = -27.55975725 ryd
estimated scf accuracy < 42.47180210 ryd
@ -106,7 +106,7 @@
Davidson diagonalization with overlap
ethr = 4.75E-03, avg # of iterations = 3.7
total cpu time spent up to now is 1.94 secs
total cpu time spent up to now is 1.96 secs
total energy = -29.21236680 ryd
estimated scf accuracy < 0.25038981 ryd
@ -115,7 +115,7 @@
Davidson diagonalization with overlap
ethr = 1.19E-03, avg # of iterations = 2.3
total cpu time spent up to now is 2.29 secs
total cpu time spent up to now is 2.32 secs
total energy = -29.21649581 ryd
estimated scf accuracy < 0.04585932 ryd
@ -124,7 +124,7 @@
Davidson diagonalization with overlap
ethr = 2.18E-04, avg # of iterations = 2.7
total cpu time spent up to now is 2.63 secs
total cpu time spent up to now is 2.66 secs
total energy = -29.21973500 ryd
estimated scf accuracy < 0.00336979 ryd
@ -133,7 +133,7 @@
Davidson diagonalization with overlap
ethr = 1.60E-05, avg # of iterations = 4.7
total cpu time spent up to now is 3.07 secs
total cpu time spent up to now is 3.10 secs
total energy = -29.21993710 ryd
estimated scf accuracy < 0.00071042 ryd
@ -142,7 +142,7 @@
Davidson diagonalization with overlap
ethr = 3.38E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.42 secs
total cpu time spent up to now is 3.45 secs
total energy = -29.21995305 ryd
estimated scf accuracy < 0.00004258 ryd
@ -151,7 +151,7 @@
Davidson diagonalization with overlap
ethr = 2.03E-07, avg # of iterations = 2.7
total cpu time spent up to now is 3.80 secs
total cpu time spent up to now is 3.83 secs
total energy = -29.21995565 ryd
estimated scf accuracy < 0.00004475 ryd
@ -160,7 +160,7 @@
Davidson diagonalization with overlap
ethr = 2.03E-07, avg # of iterations = 2.3
total cpu time spent up to now is 4.13 secs
total cpu time spent up to now is 4.16 secs
total energy = -29.21995946 ryd
estimated scf accuracy < 0.00000791 ryd
@ -169,7 +169,7 @@
Davidson diagonalization with overlap
ethr = 3.77E-08, avg # of iterations = 1.7
total cpu time spent up to now is 4.46 secs
total cpu time spent up to now is 4.50 secs
total energy = -29.21996037 ryd
estimated scf accuracy < 0.00000043 ryd
@ -178,7 +178,7 @@
Davidson diagonalization with overlap
ethr = 2.06E-09, avg # of iterations = 2.3
total cpu time spent up to now is 4.84 secs
total cpu time spent up to now is 4.89 secs
total energy = -29.21996046 ryd
estimated scf accuracy < 0.00000028 ryd
@ -187,7 +187,7 @@
Davidson diagonalization with overlap
ethr = 1.36E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.19 secs
total cpu time spent up to now is 5.23 secs
End of self-consistent calculation
@ -234,7 +234,7 @@ Al 0.500000000 0.500000000 2.119434588
negative rho (up, down): 0.170E-05 0.000E+00
total cpu time spent up to now is 5.28 secs
total cpu time spent up to now is 5.32 secs
Self-consistent Calculation
@ -250,7 +250,7 @@ Al 0.500000000 0.500000000 2.119434588
negative rho (up, down): 0.274E-06 0.000E+00
total cpu time spent up to now is 5.90 secs
total cpu time spent up to now is 5.94 secs
total energy = -29.22016100 ryd
estimated scf accuracy < 0.00002891 ryd
@ -261,10 +261,10 @@ Al 0.500000000 0.500000000 2.119434588
negative rho (up, down): 0.221E-06 0.000E+00
total cpu time spent up to now is 6.27 secs
total cpu time spent up to now is 6.32 secs
total energy = -29.22014017 ryd
estimated scf accuracy < 0.00070712 ryd
estimated scf accuracy < 0.00070711 ryd
iteration # 3 ecut= 12.00 ryd beta=0.30
Davidson diagonalization with overlap
@ -272,7 +272,7 @@ Al 0.500000000 0.500000000 2.119434588
negative rho (up, down): 0.309E-07 0.000E+00
total cpu time spent up to now is 6.62 secs
total cpu time spent up to now is 6.67 secs
total energy = -29.22016979 ryd
estimated scf accuracy < 0.00000864 ryd
@ -281,7 +281,7 @@ Al 0.500000000 0.500000000 2.119434588
Davidson diagonalization with overlap
ethr = 4.12E-08, avg # of iterations = 1.7
total cpu time spent up to now is 6.95 secs
total cpu time spent up to now is 7.00 secs
total energy = -29.22017043 ryd
estimated scf accuracy < 0.00000133 ryd
@ -290,7 +290,7 @@ Al 0.500000000 0.500000000 2.119434588
Davidson diagonalization with overlap
ethr = 6.35E-09, avg # of iterations = 1.7
total cpu time spent up to now is 7.27 secs
total cpu time spent up to now is 7.34 secs
total energy = -29.22017059 ryd
estimated scf accuracy < 0.00000011 ryd
@ -299,7 +299,7 @@ Al 0.500000000 0.500000000 2.119434588
Davidson diagonalization with overlap
ethr = 5.10E-10, avg # of iterations = 2.3
total cpu time spent up to now is 7.62 secs
total cpu time spent up to now is 7.69 secs
End of self-consistent calculation
@ -343,7 +343,7 @@ Al 0.500000000 0.500000000 2.092065520
negative rho (up, down): 0.334E-03 0.000E+00
first order wave-functions extrapolation
total cpu time spent up to now is 7.72 secs
total cpu time spent up to now is 7.80 secs
Self-consistent Calculation
@ -353,7 +353,7 @@ Al 0.500000000 0.500000000 2.092065520
negative rho (up, down): 0.189E-03 0.000E+00
total cpu time spent up to now is 8.33 secs
total cpu time spent up to now is 8.42 secs
total energy = -29.22106390 ryd
estimated scf accuracy < 0.00226184 ryd
@ -364,7 +364,7 @@ Al 0.500000000 0.500000000 2.092065520
negative rho (up, down): 0.158E-03 0.000E+00
total cpu time spent up to now is 8.72 secs
total cpu time spent up to now is 8.82 secs
total energy = -29.22080606 ryd
estimated scf accuracy < 0.00478612 ryd
@ -375,7 +375,7 @@ Al 0.500000000 0.500000000 2.092065520
negative rho (up, down): 0.116E-03 0.000E+00
total cpu time spent up to now is 9.09 secs
total cpu time spent up to now is 9.20 secs
total energy = -29.22097137 ryd
estimated scf accuracy < 0.01174472 ryd
@ -386,7 +386,7 @@ Al 0.500000000 0.500000000 2.092065520
negative rho (up, down): 0.668E-04 0.000E+00
total cpu time spent up to now is 9.44 secs
total cpu time spent up to now is 9.55 secs
total energy = -29.22146204 ryd
estimated scf accuracy < 0.00023305 ryd
@ -397,7 +397,7 @@ Al 0.500000000 0.500000000 2.092065520
negative rho (up, down): 0.806E-05 0.000E+00
total cpu time spent up to now is 9.79 secs
total cpu time spent up to now is 9.90 secs
total energy = -29.22148545 ryd
estimated scf accuracy < 0.00001997 ryd
@ -408,7 +408,7 @@ Al 0.500000000 0.500000000 2.092065520
negative rho (up, down): 0.281E-07 0.000E+00
total cpu time spent up to now is 10.13 secs
total cpu time spent up to now is 10.26 secs
total energy = -29.22148858 ryd
estimated scf accuracy < 0.00000188 ryd
@ -417,7 +417,7 @@ Al 0.500000000 0.500000000 2.092065520
Davidson diagonalization with overlap
ethr = 8.94E-09, avg # of iterations = 2.3
total cpu time spent up to now is 10.48 secs
total cpu time spent up to now is 10.61 secs
total energy = -29.22148893 ryd
estimated scf accuracy < 0.00000052 ryd
@ -426,7 +426,7 @@ Al 0.500000000 0.500000000 2.092065520
Davidson diagonalization with overlap
ethr = 2.50E-09, avg # of iterations = 1.7
total cpu time spent up to now is 10.79 secs
total cpu time spent up to now is 10.93 secs
End of self-consistent calculation
@ -450,7 +450,7 @@ Al 0.500000000 0.500000000 2.092065520
Entering Dynamics: iteration = 3
time = 0.00436 pico-seconds
<vel(dt)|acc(dt)> = -0.76113988
<vel(dt)|acc(dt)> = -0.76113989
ATOMIC_POSITIONS (alat)
Al 0.500000000 0.500000000 -2.093728853
@ -470,7 +470,7 @@ Al 0.500000000 0.500000000 2.093728853
negative rho (up, down): 0.936E-04 0.000E+00
second order wave-functions extrapolation
total cpu time spent up to now is 10.89 secs
total cpu time spent up to now is 11.04 secs
Self-consistent Calculation
@ -480,10 +480,10 @@ Al 0.500000000 0.500000000 2.093728853
negative rho (up, down): 0.545E-04 0.000E+00
total cpu time spent up to now is 11.30 secs
total cpu time spent up to now is 11.47 secs
total energy = -29.21987183 ryd
estimated scf accuracy < 0.00389380 ryd
estimated scf accuracy < 0.00389379 ryd
iteration # 2 ecut= 12.00 ryd beta=0.30
Davidson diagonalization with overlap
@ -491,10 +491,10 @@ Al 0.500000000 0.500000000 2.093728853
negative rho (up, down): 0.510E-04 0.000E+00
total cpu time spent up to now is 11.72 secs
total cpu time spent up to now is 11.89 secs
total energy = -29.21525116 ryd
estimated scf accuracy < 0.17007480 ryd
total energy = -29.21525117 ryd
estimated scf accuracy < 0.17007470 ryd
iteration # 3 ecut= 12.00 ryd beta=0.30
Davidson diagonalization with overlap
@ -502,7 +502,7 @@ Al 0.500000000 0.500000000 2.093728853
negative rho (up, down): 0.336E-04 0.000E+00
total cpu time spent up to now is 12.13 secs
total cpu time spent up to now is 12.31 secs
total energy = -29.22164895 ryd
estimated scf accuracy < 0.00001970 ryd
@ -513,7 +513,7 @@ Al 0.500000000 0.500000000 2.093728853
negative rho (up, down): 0.205E-04 0.000E+00
total cpu time spent up to now is 12.50 secs
total cpu time spent up to now is 12.69 secs
total energy = -29.22165302 ryd
estimated scf accuracy < 0.00000452 ryd
@ -524,7 +524,7 @@ Al 0.500000000 0.500000000 2.093728853
negative rho (up, down): 0.178E-05 0.000E+00
total cpu time spent up to now is 12.83 secs
total cpu time spent up to now is 13.01 secs
total energy = -29.22165412 ryd
estimated scf accuracy < 0.00000028 ryd
@ -533,7 +533,7 @@ Al 0.500000000 0.500000000 2.093728853
Davidson diagonalization with overlap
ethr = 1.33E-09, avg # of iterations = 3.0
total cpu time spent up to now is 13.21 secs
total cpu time spent up to now is 13.40 secs
total energy = -29.22165428 ryd
estimated scf accuracy < 0.00000017 ryd
@ -542,7 +542,7 @@ Al 0.500000000 0.500000000 2.093728853
Davidson diagonalization with overlap
ethr = 7.86E-10, avg # of iterations = 2.0
total cpu time spent up to now is 13.56 secs
total cpu time spent up to now is 13.75 secs
End of self-consistent calculation
@ -569,13 +569,13 @@ Al 0.500000000 0.500000000 2.093728853
<vel(dt)|acc(dt)> = 0.53127694
ATOMIC_POSITIONS (alat)
Al 0.500000000 0.500000000 -2.091490215
Al 0.500000000 0.500000000 -2.091490216
Al 0.000000000 0.000000000 -1.403988350
Al 0.500000000 0.500000000 -0.701769369
Al 0.000000000 0.000000000 0.000000000
Al 0.500000000 0.500000000 0.701769369
Al 0.000000000 0.000000000 1.403988350
Al 0.500000000 0.500000000 2.091490215
Al 0.500000000 0.500000000 2.091490216
Check: negative starting charge= -0.000284
@ -586,7 +586,7 @@ Al 0.500000000 0.500000000 2.091490215
negative rho (up, down): 0.252E-04 0.000E+00
second order wave-functions extrapolation
total cpu time spent up to now is 13.66 secs
total cpu time spent up to now is 13.86 secs
Self-consistent Calculation
@ -602,7 +602,7 @@ Al 0.500000000 0.500000000 2.091490215
negative rho (up, down): 0.135E-04 0.000E+00
total cpu time spent up to now is 14.25 secs
total cpu time spent up to now is 14.46 secs
total energy = -29.22226735 ryd
estimated scf accuracy < 0.00008403 ryd
@ -613,7 +613,7 @@ Al 0.500000000 0.500000000 2.091490215
negative rho (up, down): 0.106E-04 0.000E+00
total cpu time spent up to now is 14.61 secs
total cpu time spent up to now is 14.83 secs
total energy = -29.22226671 ryd
estimated scf accuracy < 0.00021847 ryd
@ -624,7 +624,7 @@ Al 0.500000000 0.500000000 2.091490215
negative rho (up, down): 0.874E-05 0.000E+00
total cpu time spent up to now is 14.95 secs
total cpu time spent up to now is 15.17 secs
total energy = -29.22227841 ryd
estimated scf accuracy < 0.00041386 ryd
@ -635,7 +635,7 @@ Al 0.500000000 0.500000000 2.091490215
negative rho (up, down): 0.126E-05 0.000E+00
total cpu time spent up to now is 15.28 secs
total cpu time spent up to now is 15.50 secs
total energy = -29.22229475 ryd
estimated scf accuracy < 0.00000045 ryd
@ -644,7 +644,7 @@ Al 0.500000000 0.500000000 2.091490215
Davidson diagonalization with overlap
ethr = 2.12E-09, avg # of iterations = 2.7
total cpu time spent up to now is 15.66 secs
total cpu time spent up to now is 15.89 secs
total energy = -29.22229506 ryd
estimated scf accuracy < 0.00000018 ryd
@ -653,7 +653,7 @@ Al 0.500000000 0.500000000 2.091490215
Davidson diagonalization with overlap
ethr = 8.56E-10, avg # of iterations = 1.0
total cpu time spent up to now is 15.96 secs
total cpu time spent up to now is 16.19 secs
End of self-consistent calculation
@ -680,13 +680,13 @@ Al 0.500000000 0.500000000 2.091490215
<vel(dt)|acc(dt)> = 0.85465740
ATOMIC_POSITIONS (alat)
Al 0.500000000 0.500000000 -2.075565153
Al 0.000000000 0.000000000 -1.386528247
Al 0.500000000 0.500000000 -2.075565154
Al 0.000000000 0.000000000 -1.386528248
Al 0.500000000 0.500000000 -0.700064978
Al 0.000000000 0.000000000 0.000000000
Al 0.500000000 0.500000000 0.700064978
Al 0.000000000 0.000000000 1.386528247
Al 0.500000000 0.500000000 2.075565153
Al 0.000000000 0.000000000 1.386528248
Al 0.500000000 0.500000000 2.075565154
Check: negative starting charge= -0.000288
@ -697,7 +697,7 @@ Al 0.500000000 0.500000000 2.075565153
negative rho (up, down): 0.180E-04 0.000E+00
second order wave-functions extrapolation
total cpu time spent up to now is 16.05 secs
total cpu time spent up to now is 16.30 secs
Self-consistent Calculation
@ -713,7 +713,7 @@ Al 0.500000000 0.500000000 2.075565153
negative rho (up, down): 0.991E-05 0.000E+00
total cpu time spent up to now is 16.66 secs
total cpu time spent up to now is 16.90 secs
total energy = -29.22281488 ryd
estimated scf accuracy < 0.00015867 ryd
@ -724,10 +724,10 @@ Al 0.500000000 0.500000000 2.075565153
negative rho (up, down): 0.873E-05 0.000E+00
total cpu time spent up to now is 17.04 secs
total cpu time spent up to now is 17.29 secs
total energy = -29.22275918 ryd
estimated scf accuracy < 0.00147877 ryd
estimated scf accuracy < 0.00147881 ryd
iteration # 3 ecut= 12.00 ryd beta=0.30
Davidson diagonalization with overlap
@ -735,10 +735,10 @@ Al 0.500000000 0.500000000 2.075565153
negative rho (up, down): 0.651E-05 0.000E+00
total cpu time spent up to now is 17.42 secs
total cpu time spent up to now is 17.68 secs
total energy = -29.22284894 ryd
estimated scf accuracy < 0.00048410 ryd
estimated scf accuracy < 0.00048409 ryd
iteration # 4 ecut= 12.00 ryd beta=0.30
Davidson diagonalization with overlap
@ -746,7 +746,7 @@ Al 0.500000000 0.500000000 2.075565153
negative rho (up, down): 0.135E-05 0.000E+00
total cpu time spent up to now is 17.75 secs
total cpu time spent up to now is 18.01 secs
total energy = -29.22287026 ryd
estimated scf accuracy < 0.00000101 ryd
@ -757,7 +757,7 @@ Al 0.500000000 0.500000000 2.075565153
negative rho (up, down): 0.182E-06 0.000E+00
total cpu time spent up to now is 18.14 secs
total cpu time spent up to now is 18.40 secs
total energy = -29.22287069 ryd
estimated scf accuracy < 0.00000036 ryd
@ -766,7 +766,7 @@ Al 0.500000000 0.500000000 2.075565153
Davidson diagonalization with overlap
ethr = 1.72E-09, avg # of iterations = 2.0
total cpu time spent up to now is 18.46 secs
total cpu time spent up to now is 18.74 secs
total energy = -29.22287078 ryd
estimated scf accuracy < 0.00000013 ryd
@ -775,7 +775,7 @@ Al 0.500000000 0.500000000 2.075565153
Davidson diagonalization with overlap
ethr = 6.24E-10, avg # of iterations = 1.3
total cpu time spent up to now is 18.77 secs
total cpu time spent up to now is 19.05 secs
End of self-consistent calculation
@ -799,16 +799,16 @@ Al 0.500000000 0.500000000 2.075565153
Entering Dynamics: iteration = 6
time = 0.00871 pico-seconds
<vel(dt)|acc(dt)> = 0.80583069
<vel(dt)|acc(dt)> = 0.80583077
ATOMIC_POSITIONS (alat)
Al 0.500000000 0.500000000 -2.051094277
Al 0.000000000 0.000000000 -1.380823504
Al 0.500000000 0.500000000 -2.051094276
Al 0.000000000 0.000000000 -1.380823501
Al 0.500000000 0.500000000 -0.692196183
Al 0.000000000 0.000000000 0.000000000
Al 0.500000000 0.500000000 0.692196183
Al 0.000000000 0.000000000 1.380823504
Al 0.500000000 0.500000000 2.051094277
Al 0.000000000 0.000000000 1.380823501
Al 0.500000000 0.500000000 2.051094276
Check: negative starting charge= -0.000295
@ -819,7 +819,7 @@ Al 0.500000000 0.500000000 2.051094277
negative rho (up, down): 0.129E-03 0.000E+00
second order wave-functions extrapolation
total cpu time spent up to now is 18.87 secs
total cpu time spent up to now is 19.15 secs
Self-consistent Calculation
@ -835,7 +835,7 @@ Al 0.500000000 0.500000000 2.051094277
negative rho (up, down): 0.746E-04 0.000E+00
total cpu time spent up to now is 19.55 secs
total cpu time spent up to now is 19.86 secs
total energy = -29.22291388 ryd
estimated scf accuracy < 0.00004503 ryd
@ -846,7 +846,7 @@ Al 0.500000000 0.500000000 2.051094277
negative rho (up, down): 0.611E-04 0.000E+00
total cpu time spent up to now is 19.90 secs
total cpu time spent up to now is 20.22 secs
total energy = -29.22291200 ryd
estimated scf accuracy < 0.00008957 ryd
@ -857,7 +857,7 @@ Al 0.500000000 0.500000000 2.051094277
negative rho (up, down): 0.476E-04 0.000E+00
total cpu time spent up to now is 20.24 secs
total cpu time spent up to now is 20.56 secs
total energy = -29.22291579 ryd
estimated scf accuracy < 0.00019290 ryd
@ -868,7 +868,7 @@ Al 0.500000000 0.500000000 2.051094277
negative rho (up, down): 0.120E-04 0.000E+00
total cpu time spent up to now is 20.56 secs
total cpu time spent up to now is 20.89 secs
total energy = -29.22292563 ryd
estimated scf accuracy < 0.00000370 ryd
@ -879,7 +879,7 @@ Al 0.500000000 0.500000000 2.051094277
negative rho (up, down): 0.177E-05 0.000E+00
total cpu time spent up to now is 20.88 secs
total cpu time spent up to now is 21.22 secs
total energy = -29.22292667 ryd
estimated scf accuracy < 0.00000044 ryd
@ -888,7 +888,7 @@ Al 0.500000000 0.500000000 2.051094277
Davidson diagonalization with overlap
ethr = 2.08E-09, avg # of iterations = 2.7
total cpu time spent up to now is 21.20 secs
total cpu time spent up to now is 21.55 secs
End of self-consistent calculation
@ -900,11 +900,11 @@ Al 0.500000000 0.500000000 2.051094277
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 -0.00500914
atom 2 type 1 force = 0.00000000 0.00000000 0.00367319
atom 2 type 1 force = 0.00000000 0.00000000 0.00367318
atom 3 type 1 force = 0.00000000 0.00000000 0.00215412
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
atom 5 type 1 force = 0.00000000 0.00000000 -0.00215412
atom 6 type 1 force = 0.00000000 0.00000000 -0.00367319
atom 6 type 1 force = 0.00000000 0.00000000 -0.00367318
atom 7 type 1 force = 0.00000000 0.00000000 0.00500914
Total force = 0.009298 Total SCF correction = 0.000146
@ -915,13 +915,13 @@ Al 0.500000000 0.500000000 2.051094277
<vel(dt)|acc(dt)> = -0.99763107
ATOMIC_POSITIONS (alat)
Al 0.500000000 0.500000000 -2.063133634
Al 0.500000000 0.500000000 -2.063133635
Al 0.000000000 0.000000000 -1.383660392
Al 0.500000000 0.500000000 -0.695153435
Al 0.000000000 0.000000000 0.000000000
Al 0.500000000 0.500000000 0.695153435
Al 0.000000000 0.000000000 1.383660392
Al 0.500000000 0.500000000 2.063133634
Al 0.500000000 0.500000000 2.063133635
Check: negative starting charge= -0.000295
@ -932,7 +932,7 @@ Al 0.500000000 0.500000000 2.063133634
negative rho (up, down): 0.360E-05 0.000E+00
second order wave-functions extrapolation
total cpu time spent up to now is 21.31 secs
total cpu time spent up to now is 21.65 secs
Self-consistent Calculation
@ -948,7 +948,7 @@ Al 0.500000000 0.500000000 2.063133634
negative rho (up, down): 0.108E-05 0.000E+00
total cpu time spent up to now is 21.91 secs
total cpu time spent up to now is 22.25 secs
total energy = -29.22316252 ryd
estimated scf accuracy < 0.00001086 ryd
@ -959,10 +959,10 @@ Al 0.500000000 0.500000000 2.063133634
negative rho (up, down): 0.842E-06 0.000E+00
total cpu time spent up to now is 22.28 secs
total cpu time spent up to now is 22.66 secs
total energy = -29.22315741 ryd
estimated scf accuracy < 0.00014884 ryd
estimated scf accuracy < 0.00014883 ryd
iteration # 3 ecut= 12.00 ryd beta=0.30
Davidson diagonalization with overlap
@ -970,7 +970,7 @@ Al 0.500000000 0.500000000 2.063133634
negative rho (up, down): 0.301E-06 0.000E+00
total cpu time spent up to now is 22.62 secs
total cpu time spent up to now is 23.01 secs
total energy = -29.22316565 ryd
estimated scf accuracy < 0.00001682 ryd
@ -981,7 +981,7 @@ Al 0.500000000 0.500000000 2.063133634
negative rho (up, down): 0.121E-07 0.000E+00
total cpu time spent up to now is 22.94 secs
total cpu time spent up to now is 23.33 secs
total energy = -29.22316657 ryd
estimated scf accuracy < 0.00000013 ryd
@ -990,7 +990,7 @@ Al 0.500000000 0.500000000 2.063133634
Davidson diagonalization with overlap
ethr = 6.19E-10, avg # of iterations = 3.0
total cpu time spent up to now is 23.31 secs
total cpu time spent up to now is 23.70 secs
End of self-consistent calculation
@ -1014,16 +1014,16 @@ Al 0.500000000 0.500000000 2.063133634
Entering Dynamics: iteration = 8
time = 0.01162 pico-seconds
<vel(dt)|acc(dt)> = 0.19612264
<vel(dt)|acc(dt)> = 0.19612164
ATOMIC_POSITIONS (alat)
Al 0.500000000 0.500000000 -2.064793340
Al 0.000000000 0.000000000 -1.382174104
Al 0.500000000 0.500000000 -0.692649316
Al 0.500000000 0.500000000 -2.064793331
Al 0.000000000 0.000000000 -1.382174107
Al 0.500000000 0.500000000 -0.692649325
Al 0.000000000 0.000000000 0.000000000
Al 0.500000000 0.500000000 0.692649316
Al 0.000000000 0.000000000 1.382174104
Al 0.500000000 0.500000000 2.064793340
Al 0.500000000 0.500000000 0.692649325
Al 0.000000000 0.000000000 1.382174107
Al 0.500000000 0.500000000 2.064793331
Check: negative starting charge= -0.000299
@ -1034,7 +1034,7 @@ Al 0.500000000 0.500000000 2.064793340
negative rho (up, down): 0.309E-04 0.000E+00
second order wave-functions extrapolation
total cpu time spent up to now is 23.42 secs
total cpu time spent up to now is 23.81 secs
Self-consistent Calculation
@ -1050,10 +1050,10 @@ Al 0.500000000 0.500000000 2.064793340
negative rho (up, down): 0.151E-04 0.000E+00
total cpu time spent up to now is 24.07 secs
total cpu time spent up to now is 24.48 secs
total energy = -29.22315250 ryd
estimated scf accuracy < 0.00022519 ryd
estimated scf accuracy < 0.00022520 ryd
iteration # 2 ecut= 12.00 ryd beta=0.30
Davidson diagonalization with overlap
@ -1061,10 +1061,10 @@ Al 0.500000000 0.500000000 2.064793340
negative rho (up, down): 0.138E-04 0.000E+00
total cpu time spent up to now is 24.47 secs
total cpu time spent up to now is 24.89 secs
total energy = -29.22293083 ryd
estimated scf accuracy < 0.00773469 ryd
total energy = -29.22293082 ryd
estimated scf accuracy < 0.00773490 ryd
iteration # 3 ecut= 12.00 ryd beta=0.30
Davidson diagonalization with overlap
@ -1072,7 +1072,7 @@ Al 0.500000000 0.500000000 2.064793340
negative rho (up, down): 0.508E-05 0.000E+00
total cpu time spent up to now is 24.85 secs
total cpu time spent up to now is 25.28 secs
total energy = -29.22324765 ryd
estimated scf accuracy < 0.00000731 ryd
@ -1083,7 +1083,7 @@ Al 0.500000000 0.500000000 2.064793340
negative rho (up, down): 0.274E-05 0.000E+00
total cpu time spent up to now is 25.17 secs
total cpu time spent up to now is 25.62 secs
total energy = -29.22324856 ryd
estimated scf accuracy < 0.00000081 ryd
@ -1092,60 +1092,60 @@ Al 0.500000000 0.500000000 2.064793340
Davidson diagonalization with overlap
ethr = 3.84E-09, avg # of iterations = 2.0
negative rho (up, down): 0.218E-07 0.000E+00
negative rho (up, down): 0.204E-07 0.000E+00
total cpu time spent up to now is 25.51 secs
total cpu time spent up to now is 25.96 secs
total energy = -29.22324893 ryd
estimated scf accuracy < 0.00000019 ryd
estimated scf accuracy < 0.00000020 ryd
iteration # 6 ecut= 12.00 ryd beta=0.30
Davidson diagonalization with overlap
ethr = 9.28E-10, avg # of iterations = 2.3
ethr = 9.34E-10, avg # of iterations = 2.3
total cpu time spent up to now is 25.86 secs
total cpu time spent up to now is 26.32 secs
total energy = -29.22324897 ryd
total energy = -29.22324896 ryd
estimated scf accuracy < 0.00000015 ryd
iteration # 7 ecut= 12.00 ryd beta=0.30
Davidson diagonalization with overlap
ethr = 7.10E-10, avg # of iterations = 2.3
ethr = 7.31E-10, avg # of iterations = 2.3
total cpu time spent up to now is 26.19 secs
total cpu time spent up to now is 26.66 secs
End of self-consistent calculation
! total energy = -29.22324896 ryd
! total energy = -29.22324895 ryd
estimated scf accuracy < 0.00000005 ryd
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00001647
atom 2 type 1 force = 0.00000000 0.00000000 -0.00011494
atom 3 type 1 force = 0.00000000 0.00000000 0.00191837
atom 1 type 1 force = 0.00000000 0.00000000 0.00001667
atom 2 type 1 force = 0.00000000 0.00000000 -0.00011544
atom 3 type 1 force = 0.00000000 0.00000000 0.00191856
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
atom 5 type 1 force = 0.00000000 0.00000000 -0.00191837
atom 6 type 1 force = 0.00000000 0.00000000 0.00011494
atom 7 type 1 force = 0.00000000 0.00000000 -0.00001647
atom 5 type 1 force = 0.00000000 0.00000000 -0.00191856
atom 6 type 1 force = 0.00000000 0.00000000 0.00011544
atom 7 type 1 force = 0.00000000 0.00000000 -0.00001667
Total force = 0.002718 Total SCF correction = 0.000379
Total force = 0.002718 Total SCF correction = 0.000394
Entering Dynamics: iteration = 9
time = 0.01307 pico-seconds
<vel(dt)|acc(dt)> = 0.64693038
<vel(dt)|acc(dt)> = 0.64699710
ATOMIC_POSITIONS (alat)
Al 0.500000000 0.500000000 -2.062533342
Al 0.000000000 0.000000000 -1.378751507
Al 0.500000000 0.500000000 -0.687445359
Al 0.500000000 0.500000000 -2.062534140
Al 0.000000000 0.000000000 -1.378753638
Al 0.500000000 0.500000000 -0.687444979
Al 0.000000000 0.000000000 0.000000000
Al 0.500000000 0.500000000 0.687445359
Al 0.000000000 0.000000000 1.378751507
Al 0.500000000 0.500000000 2.062533342
Al 0.500000000 0.500000000 0.687444979
Al 0.000000000 0.000000000 1.378753638
Al 0.500000000 0.500000000 2.062534140
Check: negative starting charge= -0.000296
@ -1153,10 +1153,10 @@ Al 0.500000000 0.500000000 2.062533342
second order charge density extrapolation
Check: negative starting charge= -0.000292
negative rho (up, down): 0.407E-07 0.000E+00
negative rho (up, down): 0.406E-07 0.000E+00
second order wave-functions extrapolation
total cpu time spent up to now is 26.31 secs
total cpu time spent up to now is 26.76 secs
Self-consistent Calculation
@ -1168,66 +1168,66 @@ Al 0.500000000 0.500000000 2.062533342
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.59E-06, avg # of iterations = 1.0
ethr = 1.80E-06, avg # of iterations = 1.0
total cpu time spent up to now is 26.91 secs
total cpu time spent up to now is 27.36 secs
total energy = -29.22326700 ryd
estimated scf accuracy < 0.00003586 ryd
total energy = -29.22326478 ryd
estimated scf accuracy < 0.00004073 ryd
iteration # 2 ecut= 12.00 ryd beta=0.30
Davidson diagonalization with overlap
ethr = 1.71E-07, avg # of iterations = 3.0
ethr = 1.94E-07, avg # of iterations = 3.0
total cpu time spent up to now is 27.27 secs
total cpu time spent up to now is 27.73 secs
total energy = -29.22322950 ryd
estimated scf accuracy < 0.00132718 ryd
total energy = -29.22322217 ryd
estimated scf accuracy < 0.00150817 ryd
iteration # 3 ecut= 12.00 ryd beta=0.30
Davidson diagonalization with overlap
ethr = 1.71E-07, avg # of iterations = 2.7
ethr = 1.94E-07, avg # of iterations = 2.7
total cpu time spent up to now is 27.61 secs
total cpu time spent up to now is 28.08 secs
total energy = -29.22328322 ryd
estimated scf accuracy < 0.00000028 ryd
total energy = -29.22328321 ryd
estimated scf accuracy < 0.00000032 ryd
iteration # 4 ecut= 12.00 ryd beta=0.30
Davidson diagonalization with overlap
ethr = 1.35E-09, avg # of iterations = 3.0
ethr = 1.52E-09, avg # of iterations = 3.0
total cpu time spent up to now is 27.97 secs
total cpu time spent up to now is 28.44 secs
End of self-consistent calculation
! total energy = -29.22328331 ryd
estimated scf accuracy < 4.4E-09 ryd
estimated scf accuracy < 4.2E-09 ryd
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00028026
atom 2 type 1 force = 0.00000000 0.00000000 -0.00018497
atom 3 type 1 force = 0.00000000 0.00000000 -0.00063527
atom 1 type 1 force = 0.00000000 0.00000000 0.00027955
atom 2 type 1 force = 0.00000000 0.00000000 -0.00018370
atom 3 type 1 force = 0.00000000 0.00000000 -0.00063531
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
atom 5 type 1 force = 0.00000000 0.00000000 0.00063527
atom 6 type 1 force = 0.00000000 0.00000000 0.00018497
atom 7 type 1 force = 0.00000000 0.00000000 -0.00028026
atom 5 type 1 force = 0.00000000 0.00000000 0.00063531
atom 6 type 1 force = 0.00000000 0.00000000 0.00018370
atom 7 type 1 force = 0.00000000 0.00000000 -0.00027955
Total force = 0.001016 Total SCF correction = 0.000052
Total force = 0.001015 Total SCF correction = 0.000039
Entering Dynamics: iteration = 10
time = 0.01452 pico-seconds
<vel(dt)|acc(dt)> = -0.95061726
<vel(dt)|acc(dt)> = -0.95054458
Damped Dynamics: convergence achieved in 10 steps
End of damped dynamics calculation
Final energy = -29.2232833081 ryd
Final energy = -29.2232833076 ryd
CELL_PARAMETERS (alat)
@ -1236,54 +1236,54 @@ CELL_PARAMETERS (alat)
0.000000000 0.000000000 8.000000000
ATOMIC_POSITIONS (alat)
Al 0.500000000 0.500000000 -2.062533342
Al 0.000000000 0.000000000 -1.378751507
Al 0.500000000 0.500000000 -0.687445359
Al 0.500000000 0.500000000 -2.062534140
Al 0.000000000 0.000000000 -1.378753638
Al 0.500000000 0.500000000 -0.687444979
Al 0.000000000 0.000000000 0.000000000
Al 0.500000000 0.500000000 0.687445359
Al 0.000000000 0.000000000 1.378751507
Al 0.500000000 0.500000000 2.062533342
Al 0.500000000 0.500000000 0.687444979
Al 0.000000000 0.000000000 1.378753638
Al 0.500000000 0.500000000 2.062534140
Writing output data file pwscf.save
PWSCF : 28.04s CPU time
PWSCF : 28.50s CPU time
init_run : 0.54s CPU
electrons : 26.50s CPU ( 10 calls, 2.650 s avg)
electrons : 26.95s CPU ( 10 calls, 2.695 s avg)
forces : 0.48s CPU ( 10 calls, 0.048 s avg)
electrons : 26.50s CPU ( 10 calls, 2.650 s avg)
c_bands : 21.45s CPU ( 75 calls, 0.286 s avg)
sum_band : 3.92s CPU ( 75 calls, 0.052 s avg)
v_of_rho : 0.57s CPU ( 78 calls, 0.007 s avg)
mix_rho : 0.16s CPU ( 75 calls, 0.002 s avg)
electrons : 26.95s CPU ( 10 calls, 2.695 s avg)
c_bands : 21.94s CPU ( 75 calls, 0.293 s avg)
sum_band : 3.84s CPU ( 75 calls, 0.051 s avg)
v_of_rho : 0.55s CPU ( 78 calls, 0.007 s avg)
mix_rho : 0.20s CPU ( 75 calls, 0.003 s avg)
c_bands : 21.45s CPU ( 75 calls, 0.286 s avg)
c_bands : 21.94s CPU ( 75 calls, 0.293 s avg)
init_us_2 : 0.45s CPU ( 483 calls, 0.001 s avg)
cegterg : 20.82s CPU ( 225 calls, 0.093 s avg)
cegterg : 21.34s CPU ( 225 calls, 0.095 s avg)
sum_band : 3.92s CPU ( 75 calls, 0.052 s avg)
sum_band : 3.84s CPU ( 75 calls, 0.051 s avg)
wfcrot : 0.45s CPU ( 3 calls, 0.150 s avg)
cegterg : 20.82s CPU ( 225 calls, 0.093 s avg)
h_psi : 16.23s CPU ( 756 calls, 0.021 s avg)
g_psi : 0.31s CPU ( 528 calls, 0.001 s avg)
overlap : 1.01s CPU ( 528 calls, 0.002 s avg)
cdiaghg : 0.95s CPU ( 753 calls, 0.001 s avg)
update : 0.94s CPU ( 528 calls, 0.002 s avg)
last : 0.46s CPU ( 228 calls, 0.002 s avg)
cegterg : 21.34s CPU ( 225 calls, 0.095 s avg)
h_psi : 16.68s CPU ( 756 calls, 0.022 s avg)
g_psi : 0.29s CPU ( 528 calls, 0.001 s avg)
overlap : 0.88s CPU ( 528 calls, 0.002 s avg)
cdiaghg : 1.33s CPU ( 753 calls, 0.002 s avg)
update : 0.79s CPU ( 528 calls, 0.001 s avg)
last : 0.39s CPU ( 228 calls, 0.002 s avg)
h_psi : 16.23s CPU ( 756 calls, 0.021 s avg)
h_psi : 16.68s CPU ( 756 calls, 0.022 s avg)
init : 0.10s CPU ( 756 calls, 0.000 s avg)
firstfft : 6.90s CPU ( 8046 calls, 0.001 s avg)
secondfft : 6.88s CPU ( 8046 calls, 0.001 s avg)
add_vuspsi : 0.79s CPU ( 756 calls, 0.001 s avg)
firstfft : 7.18s CPU ( 8047 calls, 0.001 s avg)
secondfft : 6.80s CPU ( 8047 calls, 0.001 s avg)
add_vuspsi : 1.08s CPU ( 756 calls, 0.001 s avg)
General routines
ccalbec : 0.77s CPU ( 786 calls, 0.001 s avg)
cft3 : 0.54s CPU ( 348 calls, 0.002 s avg)
cft3s : 15.56s CPU ( 19467 calls, 0.001 s avg)
davcio : 0.47s CPU ( 951 calls, 0.000 s avg)
ccalbec : 0.79s CPU ( 786 calls, 0.001 s avg)
cft3 : 0.59s CPU ( 348 calls, 0.002 s avg)
cft3s : 15.93s CPU ( 19469 calls, 0.001 s avg)
davcio : 0.40s CPU ( 951 calls, 0.000 s avg)

276
examples/example03/reference/al001.rx.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:36:40
Today is 10Nov2005 at 2:42: 4
Ultrasoft (Vanderbilt) Pseudopotentials
@ -76,7 +76,7 @@
negative rho (up, down): 0.276E-03 0.000E+00
Starting wfc are atomic
total cpu time spent up to now is 0.57 secs
total cpu time spent up to now is 0.55 secs
Self-consistent Calculation
@ -86,7 +86,7 @@
negative rho (up, down): 0.186E-03 0.000E+00
total cpu time spent up to now is 0.93 secs
total cpu time spent up to now is 0.91 secs
total energy = -28.81800044 ryd
estimated scf accuracy < 0.99707290 ryd
@ -95,7 +95,7 @@
Davidson diagonalization with overlap
ethr = 4.75E-03, avg # of iterations = 4.3
total cpu time spent up to now is 1.48 secs
total cpu time spent up to now is 1.46 secs
total energy = -27.55975725 ryd
estimated scf accuracy < 42.47180210 ryd
@ -104,7 +104,7 @@
Davidson diagonalization with overlap
ethr = 4.75E-03, avg # of iterations = 3.7
total cpu time spent up to now is 1.99 secs
total cpu time spent up to now is 1.96 secs
total energy = -29.21236680 ryd
estimated scf accuracy < 0.25038981 ryd
@ -113,7 +113,7 @@
Davidson diagonalization with overlap
ethr = 1.19E-03, avg # of iterations = 2.3
total cpu time spent up to now is 2.35 secs
total cpu time spent up to now is 2.36 secs
total energy = -29.21649581 ryd
estimated scf accuracy < 0.04585932 ryd
@ -140,7 +140,7 @@
Davidson diagonalization with overlap
ethr = 3.38E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.51 secs
total cpu time spent up to now is 3.49 secs
total energy = -29.21995305 ryd
estimated scf accuracy < 0.00004258 ryd
@ -149,7 +149,7 @@
Davidson diagonalization with overlap
ethr = 2.03E-07, avg # of iterations = 2.7
total cpu time spent up to now is 3.90 secs
total cpu time spent up to now is 3.88 secs
total energy = -29.21995565 ryd
estimated scf accuracy < 0.00004475 ryd
@ -158,7 +158,7 @@
Davidson diagonalization with overlap
ethr = 2.03E-07, avg # of iterations = 2.3
total cpu time spent up to now is 4.24 secs
total cpu time spent up to now is 4.23 secs
total energy = -29.21995946 ryd
estimated scf accuracy < 0.00000791 ryd
@ -167,7 +167,7 @@
Davidson diagonalization with overlap
ethr = 3.77E-08, avg # of iterations = 1.7
total cpu time spent up to now is 4.61 secs
total cpu time spent up to now is 4.56 secs
End of self-consistent calculation
@ -240,7 +240,7 @@ Al 0.500000000 0.500000000 2.057086571
negative rho (up, down): 0.140E-02 0.000E+00
total cpu time spent up to now is 4.70 secs
total cpu time spent up to now is 4.65 secs
Self-consistent Calculation
@ -250,7 +250,7 @@ Al 0.500000000 0.500000000 2.057086571
negative rho (up, down): 0.765E-03 0.000E+00
total cpu time spent up to now is 5.48 secs
total cpu time spent up to now is 5.43 secs
total energy = -29.21373421 ryd
estimated scf accuracy < 0.01686349 ryd
@ -261,7 +261,7 @@ Al 0.500000000 0.500000000 2.057086571
negative rho (up, down): 0.555E-03 0.000E+00
total cpu time spent up to now is 5.88 secs
total cpu time spent up to now is 5.80 secs
total energy = -29.21407793 ryd
estimated scf accuracy < 0.01000861 ryd
@ -272,7 +272,7 @@ Al 0.500000000 0.500000000 2.057086571
negative rho (up, down): 0.430E-03 0.000E+00
total cpu time spent up to now is 6.28 secs
total cpu time spent up to now is 6.20 secs
total energy = -29.21230072 ryd
estimated scf accuracy < 0.09674811 ryd
@ -283,7 +283,7 @@ Al 0.500000000 0.500000000 2.057086571
negative rho (up, down): 0.277E-03 0.000E+00
total cpu time spent up to now is 6.66 secs
total cpu time spent up to now is 6.58 secs
total energy = -29.21635587 ryd
estimated scf accuracy < 0.00168324 ryd
@ -294,7 +294,7 @@ Al 0.500000000 0.500000000 2.057086571
negative rho (up, down): 0.512E-04 0.000E+00
total cpu time spent up to now is 6.99 secs
total cpu time spent up to now is 6.91 secs
total energy = -29.21649847 ryd
estimated scf accuracy < 0.00014894 ryd
@ -305,7 +305,7 @@ Al 0.500000000 0.500000000 2.057086571
negative rho (up, down): 0.239E-05 0.000E+00
total cpu time spent up to now is 7.37 secs
total cpu time spent up to now is 7.27 secs
total energy = -29.21651913 ryd
estimated scf accuracy < 0.00001581 ryd
@ -316,7 +316,7 @@ Al 0.500000000 0.500000000 2.057086571
negative rho (up, down): 0.257E-07 0.000E+00
total cpu time spent up to now is 7.72 secs
total cpu time spent up to now is 7.61 secs
total energy = -29.21652135 ryd
estimated scf accuracy < 0.00000348 ryd
@ -325,7 +325,7 @@ Al 0.500000000 0.500000000 2.057086571
Davidson diagonalization with overlap
ethr = 1.66E-08, avg # of iterations = 1.7
total cpu time spent up to now is 8.04 secs
total cpu time spent up to now is 7.92 secs
End of self-consistent calculation
@ -400,7 +400,7 @@ Al 0.500000000 0.500000000 2.095247733
negative rho (up, down): 0.840E-03 0.000E+00
first order wave-functions extrapolation
total cpu time spent up to now is 8.15 secs
total cpu time spent up to now is 8.03 secs
Self-consistent Calculation
@ -410,7 +410,7 @@ Al 0.500000000 0.500000000 2.095247733
negative rho (up, down): 0.525E-03 0.000E+00
total cpu time spent up to now is 9.00 secs
total cpu time spent up to now is 8.85 secs
total energy = -29.21456787 ryd
estimated scf accuracy < 0.04174497 ryd
@ -421,7 +421,7 @@ Al 0.500000000 0.500000000 2.095247733
negative rho (up, down): 0.394E-03 0.000E+00
total cpu time spent up to now is 9.38 secs
total cpu time spent up to now is 9.22 secs
total energy = -29.21805076 ryd
estimated scf accuracy < 0.01485773 ryd
@ -432,7 +432,7 @@ Al 0.500000000 0.500000000 2.095247733
negative rho (up, down): 0.345E-03 0.000E+00
total cpu time spent up to now is 9.78 secs
total cpu time spent up to now is 9.62 secs
total energy = -29.21607472 ryd
estimated scf accuracy < 0.08364076 ryd
@ -443,7 +443,7 @@ Al 0.500000000 0.500000000 2.095247733
negative rho (up, down): 0.244E-03 0.000E+00
total cpu time spent up to now is 10.16 secs
total cpu time spent up to now is 9.98 secs
total energy = -29.22040014 ryd
estimated scf accuracy < 0.01738110 ryd
@ -454,7 +454,7 @@ Al 0.500000000 0.500000000 2.095247733
negative rho (up, down): 0.649E-04 0.000E+00
total cpu time spent up to now is 10.48 secs
total cpu time spent up to now is 10.30 secs
total energy = -29.22127951 ryd
estimated scf accuracy < 0.00035896 ryd
@ -465,7 +465,7 @@ Al 0.500000000 0.500000000 2.095247733
negative rho (up, down): 0.368E-05 0.000E+00
total cpu time spent up to now is 10.88 secs
total cpu time spent up to now is 10.69 secs
total energy = -29.22133697 ryd
estimated scf accuracy < 0.00004944 ryd
@ -476,7 +476,7 @@ Al 0.500000000 0.500000000 2.095247733
negative rho (up, down): 0.476E-06 0.000E+00
total cpu time spent up to now is 11.29 secs
total cpu time spent up to now is 11.09 secs
total energy = -29.22134557 ryd
estimated scf accuracy < 0.00005099 ryd
@ -485,7 +485,7 @@ Al 0.500000000 0.500000000 2.095247733
Davidson diagonalization with overlap
ethr = 2.35E-07, avg # of iterations = 1.3
total cpu time spent up to now is 11.62 secs
total cpu time spent up to now is 11.41 secs
total energy = -29.22134752 ryd
estimated scf accuracy < 0.00000465 ryd
@ -494,7 +494,7 @@ Al 0.500000000 0.500000000 2.095247733
Davidson diagonalization with overlap
ethr = 2.21E-08, avg # of iterations = 2.3
total cpu time spent up to now is 12.01 secs
total cpu time spent up to now is 11.79 secs
total energy = -29.22134831 ryd
estimated scf accuracy < 0.00000194 ryd
@ -503,7 +503,7 @@ Al 0.500000000 0.500000000 2.095247733
Davidson diagonalization with overlap
ethr = 9.26E-09, avg # of iterations = 2.0
total cpu time spent up to now is 12.35 secs
total cpu time spent up to now is 12.11 secs
End of self-consistent calculation
@ -580,7 +580,7 @@ Al 0.500000000 0.500000000 2.096364812
negative rho (up, down): 0.990E-06 0.000E+00
second order wave-functions extrapolation
total cpu time spent up to now is 12.45 secs
total cpu time spent up to now is 12.22 secs
Self-consistent Calculation
@ -596,7 +596,7 @@ Al 0.500000000 0.500000000 2.096364812
negative rho (up, down): 0.490E-06 0.000E+00
total cpu time spent up to now is 13.07 secs
total cpu time spent up to now is 12.81 secs
total energy = -29.22147716 ryd
estimated scf accuracy < 0.00009460 ryd
@ -607,7 +607,7 @@ Al 0.500000000 0.500000000 2.096364812
negative rho (up, down): 0.443E-06 0.000E+00
total cpu time spent up to now is 13.47 secs
total cpu time spent up to now is 13.20 secs
total energy = -29.22138222 ryd
estimated scf accuracy < 0.00329046 ryd
@ -618,7 +618,7 @@ Al 0.500000000 0.500000000 2.096364812
negative rho (up, down): 0.228E-06 0.000E+00
total cpu time spent up to now is 13.88 secs
total cpu time spent up to now is 13.60 secs
total energy = -29.22151546 ryd
estimated scf accuracy < 0.00001013 ryd
@ -629,7 +629,7 @@ Al 0.500000000 0.500000000 2.096364812
negative rho (up, down): 0.488E-07 0.000E+00
total cpu time spent up to now is 14.20 secs
total cpu time spent up to now is 13.91 secs
total energy = -29.22151612 ryd
estimated scf accuracy < 0.00000110 ryd
@ -638,7 +638,7 @@ Al 0.500000000 0.500000000 2.096364812
Davidson diagonalization with overlap
ethr = 5.24E-09, avg # of iterations = 2.3
total cpu time spent up to now is 14.56 secs
total cpu time spent up to now is 14.25 secs
End of self-consistent calculation
@ -664,7 +664,7 @@ Al 0.500000000 0.500000000 2.096364812
band energy sum = -1.20615898 ryd
one-electron contribution = -186.96990172 ryd
hartree contribution = 100.20321709 ryd
hartree contribution = 100.20321710 ryd
xc contribution = -11.24201313 ryd
ewald contribution = 68.79076696 ryd
correction for metals = -0.00358533 ryd
@ -715,7 +715,7 @@ Al 0.500000000 0.500000000 2.091280980
negative rho (up, down): 0.149E-04 0.000E+00
second order wave-functions extrapolation
total cpu time spent up to now is 14.66 secs
total cpu time spent up to now is 14.36 secs
Self-consistent Calculation
@ -725,7 +725,7 @@ Al 0.500000000 0.500000000 2.091280980
negative rho (up, down): 0.742E-05 0.000E+00
total cpu time spent up to now is 14.98 secs
total cpu time spent up to now is 14.66 secs
total energy = -29.22175390 ryd
estimated scf accuracy < 0.00033062 ryd
@ -736,7 +736,7 @@ Al 0.500000000 0.500000000 2.091280980
negative rho (up, down): 0.676E-05 0.000E+00
total cpu time spent up to now is 15.42 secs
total cpu time spent up to now is 15.09 secs
total energy = -29.22137873 ryd
estimated scf accuracy < 0.01343839 ryd
@ -747,7 +747,7 @@ Al 0.500000000 0.500000000 2.091280980
negative rho (up, down): 0.286E-05 0.000E+00
total cpu time spent up to now is 15.83 secs
total cpu time spent up to now is 15.49 secs
total energy = -29.22190515 ryd
estimated scf accuracy < 0.00000673 ryd
@ -758,7 +758,7 @@ Al 0.500000000 0.500000000 2.091280980
negative rho (up, down): 0.480E-06 0.000E+00
total cpu time spent up to now is 16.17 secs
total cpu time spent up to now is 15.83 secs
total energy = -29.22190580 ryd
estimated scf accuracy < 0.00000030 ryd
@ -769,7 +769,7 @@ Al 0.500000000 0.500000000 2.091280980
negative rho (up, down): 0.853E-07 0.000E+00
total cpu time spent up to now is 16.56 secs
total cpu time spent up to now is 16.20 secs
total energy = -29.22190590 ryd
estimated scf accuracy < 0.00000031 ryd
@ -778,7 +778,7 @@ Al 0.500000000 0.500000000 2.091280980
Davidson diagonalization with overlap
ethr = 1.42E-09, avg # of iterations = 1.7
total cpu time spent up to now is 16.88 secs
total cpu time spent up to now is 16.51 secs
End of self-consistent calculation
@ -855,7 +855,7 @@ Al 0.500000000 0.500000000 2.077368433
negative rho (up, down): 0.139E-04 0.000E+00
second order wave-functions extrapolation
total cpu time spent up to now is 16.99 secs
total cpu time spent up to now is 16.62 secs
Self-consistent Calculation
@ -865,7 +865,7 @@ Al 0.500000000 0.500000000 2.077368433
negative rho (up, down): 0.694E-05 0.000E+00
total cpu time spent up to now is 17.31 secs
total cpu time spent up to now is 16.93 secs
total energy = -29.22226186 ryd
estimated scf accuracy < 0.00117505 ryd
@ -876,10 +876,10 @@ Al 0.500000000 0.500000000 2.077368433
negative rho (up, down): 0.636E-05 0.000E+00
total cpu time spent up to now is 17.74 secs
total cpu time spent up to now is 17.35 secs
total energy = -29.22100051 ryd
estimated scf accuracy < 0.04535213 ryd
estimated scf accuracy < 0.04535212 ryd
iteration # 3 ecut= 12.00 ryd beta=0.30
Davidson diagonalization with overlap
@ -887,7 +887,7 @@ Al 0.500000000 0.500000000 2.077368433
negative rho (up, down): 0.410E-05 0.000E+00
total cpu time spent up to now is 18.15 secs
total cpu time spent up to now is 17.76 secs
total energy = -29.22279860 ryd
estimated scf accuracy < 0.00001118 ryd
@ -898,7 +898,7 @@ Al 0.500000000 0.500000000 2.077368433
negative rho (up, down): 0.157E-05 0.000E+00
total cpu time spent up to now is 18.50 secs
total cpu time spent up to now is 18.10 secs
total energy = -29.22279968 ryd
estimated scf accuracy < 0.00000265 ryd
@ -907,7 +907,7 @@ Al 0.500000000 0.500000000 2.077368433
Davidson diagonalization with overlap
ethr = 1.26E-08, avg # of iterations = 1.7
total cpu time spent up to now is 18.82 secs
total cpu time spent up to now is 18.42 secs
End of self-consistent calculation
@ -962,17 +962,17 @@ Al 0.500000000 0.500000000 2.077368433
Wolfe conditions not satisfied
new trust radius = 0.1450521432 bohr
new trust radius = 0.1450521435 bohr
new conv_thr = 0.0000003901
ATOMIC_POSITIONS (alat)
Al 0.500000000 0.500000000 -2.063658722
Al 0.000000000 0.000000000 -1.384015390
Al 0.000000000 0.000000000 -1.384015389
Al 0.500000000 0.500000000 -0.697358433
Al 0.000000000 0.000000000 0.000000000
Al 0.500000000 0.500000000 0.697358433
Al 0.000000000 0.000000000 1.384015390
Al 0.000000000 0.000000000 1.384015389
Al 0.500000000 0.500000000 2.063658722
@ -984,7 +984,7 @@ Al 0.500000000 0.500000000 2.063658722
negative rho (up, down): 0.254E-04 0.000E+00
second order wave-functions extrapolation
total cpu time spent up to now is 18.93 secs
total cpu time spent up to now is 18.53 secs
Self-consistent Calculation
@ -994,7 +994,7 @@ Al 0.500000000 0.500000000 2.063658722
negative rho (up, down): 0.130E-04 0.000E+00
total cpu time spent up to now is 19.26 secs
total cpu time spent up to now is 18.86 secs
total energy = -29.22298218 ryd
estimated scf accuracy < 0.00021080 ryd
@ -1005,10 +1005,10 @@ Al 0.500000000 0.500000000 2.063658722
negative rho (up, down): 0.120E-04 0.000E+00
total cpu time spent up to now is 19.68 secs
total cpu time spent up to now is 19.27 secs
total energy = -29.22277842 ryd
estimated scf accuracy < 0.00706975 ryd
total energy = -29.22277843 ryd
estimated scf accuracy < 0.00706974 ryd
iteration # 3 ecut= 12.00 ryd beta=0.30
Davidson diagonalization with overlap
@ -1016,7 +1016,7 @@ Al 0.500000000 0.500000000 2.063658722
negative rho (up, down): 0.789E-05 0.000E+00
total cpu time spent up to now is 20.09 secs
total cpu time spent up to now is 19.66 secs
total energy = -29.22307886 ryd
estimated scf accuracy < 0.00002301 ryd
@ -1027,7 +1027,7 @@ Al 0.500000000 0.500000000 2.063658722
negative rho (up, down): 0.253E-05 0.000E+00
total cpu time spent up to now is 20.42 secs
total cpu time spent up to now is 19.98 secs
total energy = -29.22308039 ryd
estimated scf accuracy < 0.00000218 ryd
@ -1036,7 +1036,7 @@ Al 0.500000000 0.500000000 2.063658722
Davidson diagonalization with overlap
ethr = 1.04E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.75 secs
total cpu time spent up to now is 20.31 secs
End of self-consistent calculation
@ -1061,8 +1061,8 @@ Al 0.500000000 0.500000000 2.063658722
estimated scf accuracy < 0.00000028 ryd
band energy sum = -1.31989736 ryd
one-electron contribution = -197.69042971 ryd
hartree contribution = 105.53684059 ryd
one-electron contribution = -197.69042972 ryd
hartree contribution = 105.53684060 ryd
xc contribution = -11.28828767 ryd
ewald contribution = 74.22221133 ryd
correction for metals = -0.00341538 ryd
@ -1091,18 +1091,18 @@ Al 0.500000000 0.500000000 2.063658722
Wolfe conditions not satisfied
new trust radius = 0.0335828618 bohr
new trust radius = 0.0335828720 bohr
new conv_thr = 0.0000002809
ATOMIC_POSITIONS (alat)
Al 0.500000000 0.500000000 -2.066697450
Al 0.000000000 0.000000000 -1.386594501
Al 0.500000000 0.500000000 -0.695317784
Al 0.500000000 0.500000000 -2.066697451
Al 0.000000000 0.000000000 -1.386594502
Al 0.500000000 0.500000000 -0.695317783
Al 0.000000000 0.000000000 0.000000000
Al 0.500000000 0.500000000 0.695317784
Al 0.000000000 0.000000000 1.386594501
Al 0.500000000 0.500000000 2.066697450
Al 0.500000000 0.500000000 0.695317783
Al 0.000000000 0.000000000 1.386594502
Al 0.500000000 0.500000000 2.066697451
Check: negative starting charge= -0.000299
@ -1113,7 +1113,7 @@ Al 0.500000000 0.500000000 2.066697450
negative rho (up, down): 0.156E-03 0.000E+00
second order wave-functions extrapolation
total cpu time spent up to now is 20.86 secs
total cpu time spent up to now is 20.42 secs
Self-consistent Calculation
@ -1123,7 +1123,7 @@ Al 0.500000000 0.500000000 2.066697450
negative rho (up, down): 0.883E-04 0.000E+00
total cpu time spent up to now is 21.28 secs
total cpu time spent up to now is 20.84 secs
total energy = -29.22304719 ryd
estimated scf accuracy < 0.00024872 ryd
@ -1134,7 +1134,7 @@ Al 0.500000000 0.500000000 2.066697450
negative rho (up, down): 0.821E-04 0.000E+00
total cpu time spent up to now is 21.72 secs
total cpu time spent up to now is 21.27 secs
total energy = -29.22285432 ryd
estimated scf accuracy < 0.00655901 ryd
@ -1145,7 +1145,7 @@ Al 0.500000000 0.500000000 2.066697450
negative rho (up, down): 0.632E-04 0.000E+00
total cpu time spent up to now is 22.13 secs
total cpu time spent up to now is 21.67 secs
total energy = -29.22314996 ryd
estimated scf accuracy < 0.00010344 ryd
@ -1156,7 +1156,7 @@ Al 0.500000000 0.500000000 2.066697450
negative rho (up, down): 0.196E-04 0.000E+00
total cpu time spent up to now is 22.44 secs
total cpu time spent up to now is 21.98 secs
total energy = -29.22316041 ryd
estimated scf accuracy < 0.00000333 ryd
@ -1167,7 +1167,7 @@ Al 0.500000000 0.500000000 2.066697450
negative rho (up, down): 0.137E-05 0.000E+00
total cpu time spent up to now is 22.82 secs
total cpu time spent up to now is 22.35 secs
total energy = -29.22316221 ryd
estimated scf accuracy < 0.00000187 ryd
@ -1176,7 +1176,7 @@ Al 0.500000000 0.500000000 2.066697450
Davidson diagonalization with overlap
ethr = 8.90E-09, avg # of iterations = 2.0
total cpu time spent up to now is 23.16 secs
total cpu time spent up to now is 22.68 secs
total energy = -29.22316256 ryd
estimated scf accuracy < 0.00000099 ryd
@ -1185,7 +1185,7 @@ Al 0.500000000 0.500000000 2.066697450
Davidson diagonalization with overlap
ethr = 4.73E-09, avg # of iterations = 2.0
total cpu time spent up to now is 23.49 secs
total cpu time spent up to now is 22.99 secs
End of self-consistent calculation
@ -1210,10 +1210,10 @@ Al 0.500000000 0.500000000 2.066697450
estimated scf accuracy < 0.00000004 ryd
band energy sum = -1.30966178 ryd
one-electron contribution = -196.89407087 ryd
hartree contribution = 105.14494444 ryd
one-electron contribution = -196.89407060 ryd
hartree contribution = 105.14494431 ryd
xc contribution = -11.28387813 ryd
ewald contribution = 73.81334667 ryd
ewald contribution = 73.81334653 ryd
correction for metals = -0.00350471 ryd
convergence has been achieved
@ -1234,24 +1234,24 @@ Al 0.500000000 0.500000000 2.066697450
number of bfgs steps = 6
energy old = -29.2230808428 ryd
energy new = -29.2231625975 ryd
energy new = -29.2231625976 ryd
CASE: energy_new < energy_old
Wolfe conditions not satisfied
new trust radius = 0.0503742927 bohr
new trust radius = 0.0503743080 bohr
new conv_thr = 0.0000001000
ATOMIC_POSITIONS (alat)
Al 0.500000000 0.500000000 -2.063623828
Al 0.000000000 0.000000000 -1.382217693
Al 0.500000000 0.500000000 -0.691254687
Al 0.500000000 0.500000000 -2.063623827
Al 0.000000000 0.000000000 -1.382217692
Al 0.500000000 0.500000000 -0.691254686
Al 0.000000000 0.000000000 0.000000000
Al 0.500000000 0.500000000 0.691254687
Al 0.000000000 0.000000000 1.382217693
Al 0.500000000 0.500000000 2.063623828
Al 0.500000000 0.500000000 0.691254686
Al 0.000000000 0.000000000 1.382217692
Al 0.500000000 0.500000000 2.063623827
Check: negative starting charge= -0.000298
@ -1262,7 +1262,7 @@ Al 0.500000000 0.500000000 2.063623828
negative rho (up, down): 0.849E-06 0.000E+00
second order wave-functions extrapolation
total cpu time spent up to now is 23.59 secs
total cpu time spent up to now is 23.10 secs
Self-consistent Calculation
@ -1272,7 +1272,7 @@ Al 0.500000000 0.500000000 2.063623828
negative rho (up, down): 0.287E-06 0.000E+00
total cpu time spent up to now is 23.92 secs
total cpu time spent up to now is 23.40 secs
total energy = -29.22309256 ryd
estimated scf accuracy < 0.00038423 ryd
@ -1283,10 +1283,10 @@ Al 0.500000000 0.500000000 2.063623828
negative rho (up, down): 0.246E-06 0.000E+00
total cpu time spent up to now is 24.35 secs
total cpu time spent up to now is 23.82 secs
total energy = -29.22269348 ryd
estimated scf accuracy < 0.01421691 ryd
estimated scf accuracy < 0.01421689 ryd
iteration # 3 ecut= 12.00 ryd beta=0.30
Davidson diagonalization with overlap
@ -1294,7 +1294,7 @@ Al 0.500000000 0.500000000 2.063623828
negative rho (up, down): 0.643E-07 0.000E+00
total cpu time spent up to now is 24.77 secs
total cpu time spent up to now is 24.23 secs
total energy = -29.22326714 ryd
estimated scf accuracy < 0.00000342 ryd
@ -1305,7 +1305,7 @@ Al 0.500000000 0.500000000 2.063623828
negative rho (up, down): 0.140E-07 0.000E+00
total cpu time spent up to now is 25.12 secs
total cpu time spent up to now is 24.57 secs
total energy = -29.22326762 ryd
estimated scf accuracy < 0.00000017 ryd
@ -1314,7 +1314,7 @@ Al 0.500000000 0.500000000 2.063623828
Davidson diagonalization with overlap
ethr = 8.02E-10, avg # of iterations = 2.0
total cpu time spent up to now is 25.47 secs
total cpu time spent up to now is 24.92 secs
End of self-consistent calculation
@ -1339,10 +1339,10 @@ Al 0.500000000 0.500000000 2.063623828
estimated scf accuracy < 0.00000006 ryd
band energy sum = -1.32185632 ryd
one-electron contribution = -198.35567953 ryd
hartree contribution = 105.87264368 ryd
one-electron contribution = -198.35567978 ryd
hartree contribution = 105.87264382 ryd
xc contribution = -11.28828850 ryd
ewald contribution = 74.55170919 ryd
ewald contribution = 74.55170931 ryd
correction for metals = -0.00365247 ryd
convergence has been achieved
@ -1362,14 +1362,14 @@ Al 0.500000000 0.500000000 2.063623828
number of scf cycles = 9
number of bfgs steps = 7
energy old = -29.2231625975 ryd
energy old = -29.2231625976 ryd
energy new = -29.2232676264 ryd
CASE: energy_new < energy_old
Wolfe conditions not satisfied
new trust radius = 0.0312334467 bohr
new trust radius = 0.0312334371 bohr
new conv_thr = 0.0000001000
@ -1389,7 +1389,7 @@ Al 0.500000000 0.500000000 2.062161863
Check: negative starting charge= -0.000293
second order wave-functions extrapolation
total cpu time spent up to now is 25.58 secs
total cpu time spent up to now is 25.03 secs
Self-consistent Calculation
@ -1403,7 +1403,7 @@ Al 0.500000000 0.500000000 2.062161863
Davidson diagonalization with overlap
ethr = 9.69E-07, avg # of iterations = 1.0
total cpu time spent up to now is 26.20 secs
total cpu time spent up to now is 25.62 secs
total energy = -29.22327846 ryd
estimated scf accuracy < 0.00002168 ryd
@ -1412,7 +1412,7 @@ Al 0.500000000 0.500000000 2.062161863
Davidson diagonalization with overlap
ethr = 1.03E-07, avg # of iterations = 3.0
total cpu time spent up to now is 26.56 secs
total cpu time spent up to now is 26.00 secs
total energy = -29.22325636 ryd
estimated scf accuracy < 0.00079065 ryd
@ -1421,7 +1421,7 @@ Al 0.500000000 0.500000000 2.062161863
Davidson diagonalization with overlap
ethr = 1.03E-07, avg # of iterations = 2.7
total cpu time spent up to now is 26.92 secs
total cpu time spent up to now is 26.35 secs
total energy = -29.22328810 ryd
estimated scf accuracy < 0.00000024 ryd
@ -1430,7 +1430,7 @@ Al 0.500000000 0.500000000 2.062161863
Davidson diagonalization with overlap
ethr = 1.12E-09, avg # of iterations = 2.7
total cpu time spent up to now is 27.29 secs
total cpu time spent up to now is 26.71 secs
End of self-consistent calculation
@ -1455,10 +1455,10 @@ Al 0.500000000 0.500000000 2.062161863
estimated scf accuracy < 0.00000007 ryd
band energy sum = -1.32760729 ryd
one-electron contribution = -199.20084639 ryd
hartree contribution = 106.29276798 ryd
one-electron contribution = -199.20084644 ryd
hartree contribution = 106.29276802 ryd
xc contribution = -11.29041663 ryd
ewald contribution = 74.97893452 ryd
ewald contribution = 74.97893454 ryd
correction for metals = -0.00372760 ryd
convergence has been achieved
@ -1502,42 +1502,42 @@ Al 0.500000000 0.500000000 2.062161863
Writing output data file pwscf.save
PWSCF : 27.35s CPU time
PWSCF : 26.77s CPU time
init_run : 0.56s CPU
electrons : 25.79s CPU ( 10 calls, 2.579 s avg)
forces : 0.50s CPU ( 10 calls, 0.050 s avg)
init_run : 0.54s CPU
electrons : 25.19s CPU ( 10 calls, 2.519 s avg)
forces : 0.49s CPU ( 10 calls, 0.049 s avg)
electrons : 25.79s CPU ( 10 calls, 2.579 s avg)
c_bands : 21.06s CPU ( 67 calls, 0.314 s avg)
sum_band : 3.58s CPU ( 67 calls, 0.053 s avg)
v_of_rho : 0.64s CPU ( 75 calls, 0.009 s avg)
mix_rho : 0.19s CPU ( 67 calls, 0.003 s avg)
electrons : 25.19s CPU ( 10 calls, 2.519 s avg)
c_bands : 20.53s CPU ( 67 calls, 0.306 s avg)
sum_band : 3.46s CPU ( 67 calls, 0.052 s avg)
v_of_rho : 0.55s CPU ( 75 calls, 0.007 s avg)
mix_rho : 0.23s CPU ( 67 calls, 0.003 s avg)
c_bands : 21.06s CPU ( 67 calls, 0.314 s avg)
c_bands : 20.53s CPU ( 67 calls, 0.306 s avg)
init_us_2 : 0.36s CPU ( 435 calls, 0.001 s avg)
cegterg : 20.51s CPU ( 201 calls, 0.102 s avg)
cegterg : 20.04s CPU ( 201 calls, 0.100 s avg)
sum_band : 3.58s CPU ( 67 calls, 0.053 s avg)
sum_band : 3.46s CPU ( 67 calls, 0.052 s avg)
wfcrot : 0.47s CPU ( 3 calls, 0.157 s avg)
cegterg : 20.51s CPU ( 201 calls, 0.102 s avg)
h_psi : 16.20s CPU ( 726 calls, 0.022 s avg)
g_psi : 0.22s CPU ( 522 calls, 0.000 s avg)
overlap : 0.95s CPU ( 522 calls, 0.002 s avg)
cdiaghg : 1.18s CPU ( 723 calls, 0.002 s avg)
update : 0.83s CPU ( 522 calls, 0.002 s avg)
last : 0.40s CPU ( 207 calls, 0.002 s avg)
wfcrot : 0.46s CPU ( 3 calls, 0.153 s avg)
cegterg : 20.04s CPU ( 201 calls, 0.100 s avg)
h_psi : 15.57s CPU ( 726 calls, 0.021 s avg)
g_psi : 0.26s CPU ( 522 calls, 0.000 s avg)
overlap : 0.90s CPU ( 522 calls, 0.002 s avg)
cdiaghg : 1.09s CPU ( 723 calls, 0.002 s avg)
update : 0.96s CPU ( 522 calls, 0.002 s avg)
last : 0.43s CPU ( 207 calls, 0.002 s avg)
h_psi : 16.20s CPU ( 726 calls, 0.022 s avg)
init : 0.14s CPU ( 726 calls, 0.000 s avg)
firstfft : 7.10s CPU ( 7570 calls, 0.001 s avg)
secondfft : 6.55s CPU ( 7570 calls, 0.001 s avg)
add_vuspsi : 0.93s CPU ( 726 calls, 0.001 s avg)
h_psi : 15.57s CPU ( 726 calls, 0.021 s avg)
init : 0.13s CPU ( 726 calls, 0.000 s avg)
firstfft : 6.81s CPU ( 7570 calls, 0.001 s avg)
secondfft : 6.30s CPU ( 7570 calls, 0.001 s avg)
add_vuspsi : 0.92s CPU ( 726 calls, 0.001 s avg)
General routines
ccalbec : 0.64s CPU ( 756 calls, 0.001 s avg)
ccalbec : 0.84s CPU ( 756 calls, 0.001 s avg)
cft3 : 0.60s CPU ( 331 calls, 0.002 s avg)
cft3s : 15.24s CPU ( 18155 calls, 0.001 s avg)
davcio : 0.47s CPU ( 879 calls, 0.001 s avg)
cft3s : 14.86s CPU ( 18155 calls, 0.001 s avg)
davcio : 0.29s CPU ( 879 calls, 0.000 s avg)

166
examples/example03/reference/co.rx.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:35:45
Today is 10Nov2005 at 2:41:10
Ultrasoft (Vanderbilt) Pseudopotentials
@ -93,7 +93,7 @@
negative rho (up, down): 0.399E-02 0.000E+00
Starting wfc are atomic
total cpu time spent up to now is 2.57 secs
total cpu time spent up to now is 2.56 secs
Self-consistent Calculation
@ -103,7 +103,7 @@
negative rho (up, down): 0.600E-02 0.000E+00
total cpu time spent up to now is 3.50 secs
total cpu time spent up to now is 3.49 secs
total energy = -43.00811269 ryd
estimated scf accuracy < 0.20026243 ryd
@ -114,7 +114,7 @@
negative rho (up, down): 0.523E-02 0.000E+00
total cpu time spent up to now is 4.45 secs
total cpu time spent up to now is 4.42 secs
total energy = -42.97511590 ryd
estimated scf accuracy < 0.66789848 ryd
@ -125,7 +125,7 @@
negative rho (up, down): 0.503E-02 0.000E+00
total cpu time spent up to now is 5.38 secs
total cpu time spent up to now is 5.33 secs
total energy = -43.09487034 ryd
estimated scf accuracy < 0.00903049 ryd
@ -136,7 +136,7 @@
negative rho (up, down): 0.498E-02 0.000E+00
total cpu time spent up to now is 6.27 secs
total cpu time spent up to now is 6.22 secs
total energy = -43.09564279 ryd
estimated scf accuracy < 0.00127450 ryd
@ -147,7 +147,7 @@
negative rho (up, down): 0.501E-02 0.000E+00
total cpu time spent up to now is 7.20 secs
total cpu time spent up to now is 7.17 secs
total energy = -43.09623470 ryd
estimated scf accuracy < 0.00077530 ryd
@ -158,7 +158,7 @@
negative rho (up, down): 0.502E-02 0.000E+00
total cpu time spent up to now is 8.06 secs
total cpu time spent up to now is 8.03 secs
total energy = -43.09621708 ryd
estimated scf accuracy < 0.00018449 ryd
@ -169,7 +169,7 @@
negative rho (up, down): 0.503E-02 0.000E+00
total cpu time spent up to now is 9.01 secs
total cpu time spent up to now is 8.94 secs
total energy = -43.09627391 ryd
estimated scf accuracy < 0.00000672 ryd
@ -180,7 +180,7 @@
negative rho (up, down): 0.502E-02 0.000E+00
total cpu time spent up to now is 9.95 secs
total cpu time spent up to now is 9.88 secs
total energy = -43.09627626 ryd
estimated scf accuracy < 0.00000492 ryd
@ -191,7 +191,7 @@
negative rho (up, down): 0.502E-02 0.000E+00
total cpu time spent up to now is 10.82 secs
total cpu time spent up to now is 10.75 secs
total energy = -43.09627584 ryd
estimated scf accuracy < 0.00000153 ryd
@ -202,7 +202,7 @@
negative rho (up, down): 0.502E-02 0.000E+00
total cpu time spent up to now is 11.75 secs
total cpu time spent up to now is 11.68 secs
total energy = -43.09627642 ryd
estimated scf accuracy < 0.00000055 ryd
@ -213,7 +213,7 @@
negative rho (up, down): 0.502E-02 0.000E+00
total cpu time spent up to now is 12.58 secs
total cpu time spent up to now is 12.51 secs
End of self-consistent calculation
@ -262,7 +262,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.524E-02 0.000E+00
total cpu time spent up to now is 13.75 secs
total cpu time spent up to now is 13.64 secs
Self-consistent Calculation
@ -272,7 +272,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.716E-02 0.000E+00
total cpu time spent up to now is 14.83 secs
total cpu time spent up to now is 14.72 secs
total energy = -42.78485278 ryd
estimated scf accuracy < 0.17117520 ryd
@ -283,7 +283,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.636E-02 0.000E+00
total cpu time spent up to now is 15.73 secs
total cpu time spent up to now is 15.62 secs
total energy = -42.81868589 ryd
estimated scf accuracy < 0.01230691 ryd
@ -294,7 +294,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.620E-02 0.000E+00
total cpu time spent up to now is 16.62 secs
total cpu time spent up to now is 16.52 secs
total energy = -42.82123441 ryd
estimated scf accuracy < 0.00185249 ryd
@ -305,7 +305,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.607E-02 0.000E+00
total cpu time spent up to now is 17.52 secs
total cpu time spent up to now is 17.41 secs
total energy = -42.82168944 ryd
estimated scf accuracy < 0.00023780 ryd
@ -316,7 +316,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.608E-02 0.000E+00
total cpu time spent up to now is 18.41 secs
total cpu time spent up to now is 18.31 secs
total energy = -42.82172988 ryd
estimated scf accuracy < 0.00001195 ryd
@ -327,7 +327,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.607E-02 0.000E+00
total cpu time spent up to now is 19.32 secs
total cpu time spent up to now is 19.22 secs
total energy = -42.82173565 ryd
estimated scf accuracy < 0.00000599 ryd
@ -338,7 +338,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.607E-02 0.000E+00
total cpu time spent up to now is 20.17 secs
total cpu time spent up to now is 20.07 secs
End of self-consistent calculation
@ -392,7 +392,7 @@ O 0.000000000 0.000000000 0.000000000
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 1 zero eigenvalues
total cpu time spent up to now is 21.33 secs
total cpu time spent up to now is 21.20 secs
Self-consistent Calculation
@ -402,7 +402,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.260E-02 0.000E+00
total cpu time spent up to now is 22.46 secs
total cpu time spent up to now is 22.34 secs
total energy = -42.93706052 ryd
estimated scf accuracy < 0.64196258 ryd
@ -413,7 +413,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.408E-02 0.000E+00
total cpu time spent up to now is 23.36 secs
total cpu time spent up to now is 23.24 secs
total energy = -43.08399897 ryd
estimated scf accuracy < 0.10510116 ryd
@ -424,7 +424,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.461E-02 0.000E+00
total cpu time spent up to now is 24.26 secs
total cpu time spent up to now is 24.15 secs
total energy = -43.10666729 ryd
estimated scf accuracy < 0.01215251 ryd
@ -435,7 +435,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.505E-02 0.000E+00
total cpu time spent up to now is 25.14 secs
total cpu time spent up to now is 25.06 secs
total energy = -43.10950797 ryd
estimated scf accuracy < 0.00028604 ryd
@ -446,7 +446,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.510E-02 0.000E+00
total cpu time spent up to now is 26.07 secs
total cpu time spent up to now is 25.99 secs
total energy = -43.10951713 ryd
estimated scf accuracy < 0.00041644 ryd
@ -457,7 +457,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.510E-02 0.000E+00
total cpu time spent up to now is 26.97 secs
total cpu time spent up to now is 26.90 secs
total energy = -43.10960409 ryd
estimated scf accuracy < 0.00001037 ryd
@ -468,7 +468,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 27.91 secs
total cpu time spent up to now is 27.83 secs
total energy = -43.10960615 ryd
estimated scf accuracy < 0.00000244 ryd
@ -479,7 +479,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 28.77 secs
total cpu time spent up to now is 28.70 secs
End of self-consistent calculation
@ -535,7 +535,7 @@ O 0.000000000 0.000000000 0.000000000
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 1 zero eigenvalues
total cpu time spent up to now is 29.93 secs
total cpu time spent up to now is 29.83 secs
Self-consistent Calculation
@ -551,7 +551,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 31.36 secs
total cpu time spent up to now is 31.31 secs
total energy = -43.10962706 ryd
estimated scf accuracy < 0.00002611 ryd
@ -562,7 +562,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.512E-02 0.000E+00
total cpu time spent up to now is 32.32 secs
total cpu time spent up to now is 32.24 secs
total energy = -43.10963127 ryd
estimated scf accuracy < 0.00011129 ryd
@ -573,7 +573,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 33.25 secs
total cpu time spent up to now is 33.16 secs
total energy = -43.10964516 ryd
estimated scf accuracy < 0.00000150 ryd
@ -584,7 +584,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 34.17 secs
total cpu time spent up to now is 34.08 secs
total energy = -43.10964566 ryd
estimated scf accuracy < 0.00000022 ryd
@ -595,7 +595,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 35.05 secs
total cpu time spent up to now is 34.96 secs
total energy = -43.10964563 ryd
estimated scf accuracy < 0.00000010 ryd
@ -606,7 +606,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.512E-02 0.000E+00
total cpu time spent up to now is 35.90 secs
total cpu time spent up to now is 35.80 secs
End of self-consistent calculation
@ -662,7 +662,7 @@ O 0.000000000 0.000000000 0.000000000
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 1 zero eigenvalues
total cpu time spent up to now is 37.07 secs
total cpu time spent up to now is 36.94 secs
Self-consistent Calculation
@ -678,7 +678,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 38.49 secs
total cpu time spent up to now is 38.38 secs
total energy = -43.10964008 ryd
estimated scf accuracy < 0.00000642 ryd
@ -689,7 +689,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 39.44 secs
total cpu time spent up to now is 39.34 secs
total energy = -43.10964371 ryd
estimated scf accuracy < 0.00004417 ryd
@ -700,7 +700,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 40.36 secs
total cpu time spent up to now is 40.26 secs
total energy = -43.10964761 ryd
estimated scf accuracy < 0.00000238 ryd
@ -711,7 +711,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 41.22 secs
total cpu time spent up to now is 41.12 secs
total energy = -43.10964751 ryd
estimated scf accuracy < 0.00000141 ryd
@ -722,7 +722,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 42.09 secs
total cpu time spent up to now is 41.98 secs
total energy = -43.10964752 ryd
estimated scf accuracy < 0.00000075 ryd
@ -733,7 +733,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 42.96 secs
total cpu time spent up to now is 42.84 secs
total energy = -43.10964749 ryd
estimated scf accuracy < 0.00000051 ryd
@ -744,7 +744,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 43.83 secs
total cpu time spent up to now is 43.71 secs
total energy = -43.10964750 ryd
estimated scf accuracy < 0.00000028 ryd
@ -755,7 +755,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 44.70 secs
total cpu time spent up to now is 44.58 secs
total energy = -43.10964751 ryd
estimated scf accuracy < 0.00000021 ryd
@ -766,7 +766,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 45.58 secs
total cpu time spent up to now is 45.46 secs
total energy = -43.10964752 ryd
estimated scf accuracy < 0.00000017 ryd
@ -777,7 +777,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 46.46 secs
total cpu time spent up to now is 46.35 secs
total energy = -43.10964743 ryd
estimated scf accuracy < 0.00000015 ryd
@ -788,7 +788,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 47.40 secs
total cpu time spent up to now is 47.30 secs
total energy = -43.10964752 ryd
estimated scf accuracy < 0.00000016 ryd
@ -799,7 +799,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 48.29 secs
total cpu time spent up to now is 48.18 secs
total energy = -43.10964754 ryd
estimated scf accuracy < 0.00000012 ryd
@ -810,7 +810,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 49.17 secs
total cpu time spent up to now is 49.07 secs
total energy = -43.10964758 ryd
estimated scf accuracy < 0.00000015 ryd
@ -821,7 +821,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 50.07 secs
total cpu time spent up to now is 49.96 secs
total energy = -43.10964756 ryd
estimated scf accuracy < 0.00000041 ryd
@ -832,7 +832,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 50.95 secs
total cpu time spent up to now is 50.84 secs
total energy = -43.10964743 ryd
estimated scf accuracy < 0.00000034 ryd
@ -843,7 +843,7 @@ O 0.000000000 0.000000000 0.000000000
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 51.83 secs
total cpu time spent up to now is 51.73 secs
End of self-consistent calculation
@ -891,44 +891,44 @@ O 0.000000000 0.000000000 0.000000000
Writing output data file CO.save
PWSCF : 52.37s CPU time
PWSCF : 52.26s CPU time
init_run : 2.45s CPU
electrons : 44.60s CPU ( 5 calls, 8.920 s avg)
forces : 2.61s CPU ( 5 calls, 0.522 s avg)
init_run : 2.44s CPU
electrons : 44.65s CPU ( 5 calls, 8.930 s avg)
forces : 2.58s CPU ( 5 calls, 0.516 s avg)
electrons : 44.60s CPU ( 5 calls, 8.920 s avg)
c_bands : 7.52s CPU ( 50 calls, 0.150 s avg)
sum_band : 15.87s CPU ( 50 calls, 0.317 s avg)
v_of_rho : 4.45s CPU ( 53 calls, 0.084 s avg)
newd : 12.17s CPU ( 53 calls, 0.230 s avg)
mix_rho : 0.86s CPU ( 50 calls, 0.017 s avg)
electrons : 44.65s CPU ( 5 calls, 8.930 s avg)
c_bands : 7.59s CPU ( 50 calls, 0.152 s avg)
sum_band : 15.76s CPU ( 50 calls, 0.315 s avg)
v_of_rho : 4.50s CPU ( 53 calls, 0.085 s avg)
newd : 11.99s CPU ( 53 calls, 0.226 s avg)
mix_rho : 0.89s CPU ( 50 calls, 0.018 s avg)
c_bands : 7.52s CPU ( 50 calls, 0.150 s avg)
init_us_2 : 0.31s CPU ( 101 calls, 0.003 s avg)
cegterg : 7.32s CPU ( 50 calls, 0.146 s avg)
c_bands : 7.59s CPU ( 50 calls, 0.152 s avg)
init_us_2 : 0.40s CPU ( 101 calls, 0.004 s avg)
cegterg : 7.38s CPU ( 50 calls, 0.148 s avg)
sum_band : 15.87s CPU ( 50 calls, 0.317 s avg)
sum_band : 15.76s CPU ( 50 calls, 0.315 s avg)
becsum : 0.00s CPU ( 50 calls, 0.000 s avg)
addusdens : 10.12s CPU ( 50 calls, 0.202 s avg)
addusdens : 10.06s CPU ( 50 calls, 0.201 s avg)
cegterg : 7.32s CPU ( 50 calls, 0.146 s avg)
h_psi : 6.81s CPU ( 174 calls, 0.039 s avg)
g_psi : 0.02s CPU ( 123 calls, 0.000 s avg)
overlap : 0.14s CPU ( 123 calls, 0.001 s avg)
cdiaghg : 0.07s CPU ( 173 calls, 0.000 s avg)
update : 0.02s CPU ( 123 calls, 0.000 s avg)
cegterg : 7.38s CPU ( 50 calls, 0.148 s avg)
h_psi : 6.92s CPU ( 174 calls, 0.040 s avg)
g_psi : 0.03s CPU ( 123 calls, 0.000 s avg)
overlap : 0.08s CPU ( 123 calls, 0.001 s avg)
cdiaghg : 0.02s CPU ( 173 calls, 0.000 s avg)
update : 0.03s CPU ( 123 calls, 0.000 s avg)
last : 0.01s CPU ( 52 calls, 0.000 s avg)
h_psi : 6.81s CPU ( 174 calls, 0.039 s avg)
init : 0.02s CPU ( 174 calls, 0.000 s avg)
add_vuspsi : 0.15s CPU ( 174 calls, 0.001 s avg)
s_psi : 0.07s CPU ( 174 calls, 0.000 s avg)
h_psi : 6.92s CPU ( 174 calls, 0.040 s avg)
init : 0.03s CPU ( 174 calls, 0.000 s avg)
add_vuspsi : 0.12s CPU ( 174 calls, 0.001 s avg)
s_psi : 0.12s CPU ( 174 calls, 0.001 s avg)
General routines
ccalbec : 0.04s CPU ( 50 calls, 0.001 s avg)
cft3 : 10.67s CPU ( 439 calls, 0.024 s avg)
cft3s : 7.02s CPU ( 1137 calls, 0.006 s avg)
ccalbec : 0.01s CPU ( 50 calls, 0.000 s avg)
cft3 : 10.52s CPU ( 439 calls, 0.024 s avg)
cft3s : 7.21s CPU ( 1137 calls, 0.006 s avg)
interpolate : 4.93s CPU ( 103 calls, 0.048 s avg)
davcio : 0.00s CPU ( 80 calls, 0.000 s avg)
davcio : 0.05s CPU ( 80 calls, 0.001 s avg)

760
examples/example04/reference/si.md2.out
View File

File diff suppressed because it is too large Load Diff

736
examples/example04/reference/si.md2_G3X.out
View File

File diff suppressed because it is too large Load Diff

812
examples/example04/reference/si.md8.out
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File diff suppressed because it is too large Load Diff

46
examples/example05/reference/si.band.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:38:41
Today is 10Nov2005 at 2:44: 0
Ultrasoft (Vanderbilt) Pseudopotentials
@ -103,7 +103,7 @@
Davidson diagonalization with overlap
ethr = 1.25E-08, avg # of iterations = 11.3
total cpu time spent up to now is 3.84 secs
total cpu time spent up to now is 3.91 secs
End of band structure calculation
@ -255,40 +255,40 @@
Writing output data file si.save
PWSCF : 4.05s CPU time
PWSCF : 4.10s CPU time
init_run : 0.44s CPU
electrons : 3.40s CPU
electrons : 3.46s CPU
electrons : 3.40s CPU
c_bands : 3.39s CPU
sum_band : 0.18s CPU
electrons : 3.46s CPU
c_bands : 3.46s CPU
sum_band : 0.17s CPU
v_of_rho : 0.01s CPU
c_bands : 3.39s CPU
init_us_2 : 0.04s CPU ( 108 calls, 0.000 s avg)
cegterg : 3.37s CPU ( 36 calls, 0.094 s avg)
c_bands : 3.46s CPU
init_us_2 : 0.01s CPU ( 108 calls, 0.000 s avg)
cegterg : 3.46s CPU ( 36 calls, 0.096 s avg)
sum_band : 0.18s CPU
sum_band : 0.17s CPU
wfcrot : 0.35s CPU ( 36 calls, 0.010 s avg)
cegterg : 3.37s CPU ( 36 calls, 0.094 s avg)
h_psi : 2.81s CPU ( 478 calls, 0.006 s avg)
g_psi : 0.02s CPU ( 406 calls, 0.000 s avg)
cegterg : 3.46s CPU ( 36 calls, 0.096 s avg)
h_psi : 3.26s CPU ( 478 calls, 0.007 s avg)
g_psi : 0.05s CPU ( 406 calls, 0.000 s avg)
overlap : 0.12s CPU ( 406 calls, 0.000 s avg)
cdiaghg : 0.39s CPU ( 442 calls, 0.001 s avg)
update : 0.22s CPU ( 406 calls, 0.001 s avg)
last : 0.10s CPU ( 106 calls, 0.001 s avg)
cdiaghg : 0.16s CPU ( 442 calls, 0.000 s avg)
update : 0.10s CPU ( 406 calls, 0.000 s avg)
last : 0.08s CPU ( 106 calls, 0.001 s avg)
h_psi : 2.81s CPU ( 478 calls, 0.006 s avg)
h_psi : 3.26s CPU ( 478 calls, 0.007 s avg)
init : 0.00s CPU ( 478 calls, 0.000 s avg)
firstfft : 1.38s CPU ( 2764 calls, 0.000 s avg)
secondfft : 1.20s CPU ( 2764 calls, 0.000 s avg)
add_vuspsi : 0.01s CPU ( 478 calls, 0.000 s avg)
firstfft : 1.58s CPU ( 2764 calls, 0.001 s avg)
secondfft : 1.46s CPU ( 2764 calls, 0.001 s avg)
add_vuspsi : 0.03s CPU ( 478 calls, 0.000 s avg)
General routines
ccalbec : 0.04s CPU ( 478 calls, 0.000 s avg)
ccalbec : 0.06s CPU ( 478 calls, 0.000 s avg)
cft3 : 0.00s CPU ( 3 calls, 0.000 s avg)
cft3s : 2.63s CPU ( 5816 calls, 0.000 s avg)
cft3s : 3.07s CPU ( 5816 calls, 0.001 s avg)
davcio : 0.00s CPU ( 144 calls, 0.000 s avg)

2
examples/example05/reference/si.pp_rho.out
View File

@ -1,6 +1,6 @@
Program POST-PROC v.3.0 starts ...
Today is 17Oct2005 at 2:38:40
Today is 10Nov2005 at 2:44: 0
Reading file si.save ... only dimensions
read complete

62
examples/example05/reference/si.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:38:39
Today is 10Nov2005 at 2:43:59
Ultrasoft (Vanderbilt) Pseudopotentials
@ -87,7 +87,7 @@
Davidson diagonalization with overlap
ethr = 7.75E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.51 secs
total cpu time spent up to now is 0.52 secs
total energy = -15.84097415 ryd
estimated scf accuracy < 0.06141563 ryd
@ -96,7 +96,7 @@
Davidson diagonalization with overlap
ethr = 7.68E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.65 secs
total cpu time spent up to now is 0.66 secs
total energy = -15.84406636 ryd
estimated scf accuracy < 0.00214295 ryd
@ -105,7 +105,7 @@
Davidson diagonalization with overlap
ethr = 2.68E-05, avg # of iterations = 2.3
total cpu time spent up to now is 0.81 secs
total cpu time spent up to now is 0.83 secs
total energy = -15.84450811 ryd
estimated scf accuracy < 0.00006907 ryd
@ -114,7 +114,7 @@
Davidson diagonalization with overlap
ethr = 8.63E-07, avg # of iterations = 1.9
total cpu time spent up to now is 0.99 secs
total cpu time spent up to now is 1.01 secs
total energy = -15.84452508 ryd
estimated scf accuracy < 0.00000615 ryd
@ -123,7 +123,7 @@
Davidson diagonalization with overlap
ethr = 7.69E-08, avg # of iterations = 1.8
total cpu time spent up to now is 1.16 secs
total cpu time spent up to now is 1.18 secs
total energy = -15.84452668 ryd
estimated scf accuracy < 0.00000006 ryd
@ -132,7 +132,7 @@
Davidson diagonalization with overlap
ethr = 7.38E-10, avg # of iterations = 2.1
total cpu time spent up to now is 1.35 secs
total cpu time spent up to now is 1.37 secs
End of self-consistent calculation
@ -189,41 +189,41 @@
Writing output data file si.save
PWSCF : 1.36s CPU time
PWSCF : 1.37s CPU time
init_run : 0.17s CPU
electrons : 1.17s CPU
init_run : 0.18s CPU
electrons : 1.18s CPU
electrons : 1.17s CPU
c_bands : 0.91s CPU ( 7 calls, 0.130 s avg)
sum_band : 0.20s CPU ( 7 calls, 0.029 s avg)
v_of_rho : 0.05s CPU ( 7 calls, 0.007 s avg)
mix_rho : 0.01s CPU ( 7 calls, 0.001 s avg)
electrons : 1.18s CPU
c_bands : 0.93s CPU ( 7 calls, 0.133 s avg)
sum_band : 0.18s CPU ( 7 calls, 0.026 s avg)
v_of_rho : 0.04s CPU ( 7 calls, 0.006 s avg)
mix_rho : 0.00s CPU ( 7 calls, 0.000 s avg)
c_bands : 0.91s CPU ( 7 calls, 0.130 s avg)
init_us_2 : 0.02s CPU ( 150 calls, 0.000 s avg)
c_bands : 0.93s CPU ( 7 calls, 0.133 s avg)
init_us_2 : 0.03s CPU ( 150 calls, 0.000 s avg)
cegterg : 0.89s CPU ( 70 calls, 0.013 s avg)
sum_band : 0.20s CPU ( 7 calls, 0.029 s avg)
sum_band : 0.18s CPU ( 7 calls, 0.026 s avg)
wfcrot : 0.08s CPU ( 10 calls, 0.008 s avg)
cegterg : 0.89s CPU ( 70 calls, 0.013 s avg)
h_psi : 0.83s CPU ( 201 calls, 0.004 s avg)
h_psi : 0.80s CPU ( 201 calls, 0.004 s avg)
g_psi : 0.01s CPU ( 121 calls, 0.000 s avg)
overlap : 0.01s CPU ( 121 calls, 0.000 s avg)
cdiaghg : 0.03s CPU ( 191 calls, 0.000 s avg)
update : 0.02s CPU ( 121 calls, 0.000 s avg)
last : 0.01s CPU ( 70 calls, 0.000 s avg)
overlap : 0.03s CPU ( 121 calls, 0.000 s avg)
cdiaghg : 0.05s CPU ( 191 calls, 0.000 s avg)
update : 0.00s CPU ( 121 calls, 0.000 s avg)
last : 0.02s CPU ( 70 calls, 0.000 s avg)
h_psi : 0.83s CPU ( 201 calls, 0.004 s avg)
init : 0.03s CPU ( 201 calls, 0.000 s avg)
firstfft : 0.35s CPU ( 799 calls, 0.000 s avg)
secondfft : 0.39s CPU ( 799 calls, 0.000 s avg)
add_vuspsi : 0.01s CPU ( 201 calls, 0.000 s avg)
h_psi : 0.80s CPU ( 201 calls, 0.004 s avg)
init : 0.01s CPU ( 201 calls, 0.000 s avg)
firstfft : 0.36s CPU ( 799 calls, 0.000 s avg)
secondfft : 0.36s CPU ( 799 calls, 0.000 s avg)
add_vuspsi : 0.00s CPU ( 201 calls, 0.000 s avg)
General routines
ccalbec : 0.02s CPU ( 201 calls, 0.000 s avg)
cft3 : 0.04s CPU ( 29 calls, 0.001 s avg)
cft3s : 0.85s CPU ( 1878 calls, 0.000 s avg)
davcio : 0.00s CPU ( 220 calls, 0.000 s avg)
cft3 : 0.05s CPU ( 29 calls, 0.002 s avg)
cft3s : 0.81s CPU ( 1878 calls, 0.000 s avg)
davcio : 0.03s CPU ( 220 calls, 0.000 s avg)

18
examples/example06/reference/alas.freq
View File

@ -1,19 +1,19 @@
&plot nbnd= 6, nks= 9 /
0.000000 0.000000 0.000000
0.0000 0.0000 0.0000 375.5366 375.5366 410.5758
0.0000 0.0000 0.0000 375.5362 375.5362 410.5755
0.125000 0.000000 0.000000
23.8810 23.8810 43.6118 374.1821 374.1821 411.2409
23.8413 23.8413 43.6327 374.1815 374.1815 411.2397
0.250000 0.000000 0.000000
46.4769 46.4769 84.7644 369.9318 369.9318 412.5538
46.4149 46.4149 84.7880 369.9308 369.9308 412.5514
0.375000 0.000000 0.000000
66.1845 66.1845 121.8227 363.0390 363.0390 413.1947
66.1342 66.1342 121.8313 363.0380 363.0380 413.1927
0.500000 0.000000 0.000000
81.2671 81.2671 153.9656 355.3341 355.3341 412.5096
81.2608 81.2608 153.9589 355.3331 355.3331 412.5101
0.625000 0.000000 0.000000
90.6214 90.6214 180.6874 349.6034 349.6034 410.8871
90.6598 90.6598 180.6778 349.6024 349.6024 410.8903
0.750000 0.000000 0.000000
94.7086 94.7086 201.3158 347.3399 347.3399 409.0858
94.7536 94.7536 201.3107 347.3390 347.3390 409.0898
0.875000 0.000000 0.000000
95.6248 95.6248 214.7005 347.4954 347.4954 407.6876
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0.3830E+03 0.3251E-01
0.3840E+03 0.3100E-01
0.3850E+03 0.2968E-01
0.3860E+03 0.2850E-01
0.3870E+03 0.2739E-01
0.3880E+03 0.2634E-01
0.3890E+03 0.2537E-01
0.3900E+03 0.2447E-01
0.3880E+03 0.2635E-01
0.3890E+03 0.2538E-01
0.3900E+03 0.2448E-01
0.3910E+03 0.2364E-01
0.3920E+03 0.2287E-01
0.3920E+03 0.2288E-01
0.3930E+03 0.2218E-01
0.3940E+03 0.2123E-01
0.3950E+03 0.2025E-01
0.3960E+03 0.2014E-01
0.3940E+03 0.2124E-01
0.3950E+03 0.2026E-01
0.3960E+03 0.2013E-01
0.3970E+03 0.2178E-01
0.3980E+03 0.2229E-01
0.3990E+03 0.2061E-01
0.4000E+03 0.1753E-01
0.4010E+03 0.1606E-01
0.3990E+03 0.2062E-01
0.4000E+03 0.1754E-01
0.4010E+03 0.1607E-01
0.4020E+03 0.1467E-01
0.4030E+03 0.1334E-01
0.4040E+03 0.1207E-01
0.4050E+03 0.1088E-01
0.4060E+03 0.9756E-02
0.4070E+03 0.8700E-02
0.4080E+03 0.7727E-02
0.4090E+03 0.6862E-02
0.4100E+03 0.7476E-02
0.4110E+03 0.5681E-02
0.4120E+03 0.3166E-02
0.4130E+03 0.3572E-03
0.4040E+03 0.1208E-01
0.4050E+03 0.1089E-01
0.4060E+03 0.9762E-02
0.4070E+03 0.8704E-02
0.4080E+03 0.7731E-02
0.4090E+03 0.6865E-02
0.4100E+03 0.7479E-02
0.4110E+03 0.5682E-02
0.4120E+03 0.3163E-02
0.4130E+03 0.3504E-03

54
examples/example06/reference/alas.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:38:46
Today is 10Nov2005 at 2:44: 5
Ultrasoft (Vanderbilt) Pseudopotentials
@ -69,7 +69,7 @@
starting charge 7.99774, renormalised to 8.00000
Starting wfc are atomic
total cpu time spent up to now is 0.16 secs
total cpu time spent up to now is 0.18 secs
Self-consistent Calculation
@ -83,7 +83,7 @@
Davidson diagonalization with overlap
ethr = 9.29E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.23 secs
total cpu time spent up to now is 0.25 secs
total energy = -16.97447610 ryd
estimated scf accuracy < 0.07451851 ryd
@ -92,7 +92,7 @@
Davidson diagonalization with overlap
ethr = 9.31E-04, avg # of iterations = 2.5
total cpu time spent up to now is 0.28 secs
total cpu time spent up to now is 0.30 secs
total energy = -16.98707449 ryd
estimated scf accuracy < 0.00662927 ryd
@ -101,7 +101,7 @@
Davidson diagonalization with overlap
ethr = 8.29E-05, avg # of iterations = 2.5
total cpu time spent up to now is 0.33 secs
total cpu time spent up to now is 0.35 secs
total energy = -16.98874611 ryd
estimated scf accuracy < 0.00032300 ryd
@ -110,7 +110,7 @@
Davidson diagonalization with overlap
ethr = 4.04E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.37 secs
total cpu time spent up to now is 0.39 secs
total energy = -16.98877154 ryd
estimated scf accuracy < 0.00001828 ryd
@ -119,7 +119,7 @@
Davidson diagonalization with overlap
ethr = 2.28E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.42 secs
total cpu time spent up to now is 0.43 secs
total energy = -16.98877651 ryd
estimated scf accuracy < 0.00000099 ryd
@ -178,43 +178,43 @@
Writing output data file alas.save
PWSCF : 0.56s CPU time
PWSCF : 0.57s CPU time
init_run : 0.14s CPU
electrons : 0.36s CPU
init_run : 0.16s CPU
electrons : 0.35s CPU
forces : 0.00s CPU
stress : 0.04s CPU
electrons : 0.36s CPU
c_bands : 0.21s CPU ( 8 calls, 0.026 s avg)
sum_band : 0.07s CPU ( 8 calls, 0.009 s avg)
electrons : 0.35s CPU
c_bands : 0.22s CPU ( 8 calls, 0.028 s avg)
sum_band : 0.04s CPU ( 8 calls, 0.005 s avg)
v_of_rho : 0.03s CPU ( 8 calls, 0.004 s avg)
mix_rho : 0.00s CPU ( 8 calls, 0.000 s avg)
c_bands : 0.21s CPU ( 8 calls, 0.026 s avg)
c_bands : 0.22s CPU ( 8 calls, 0.028 s avg)
init_us_2 : 0.02s CPU ( 38 calls, 0.001 s avg)
cegterg : 0.20s CPU ( 16 calls, 0.012 s avg)
cegterg : 0.20s CPU ( 16 calls, 0.013 s avg)
sum_band : 0.07s CPU ( 8 calls, 0.009 s avg)
sum_band : 0.04s CPU ( 8 calls, 0.005 s avg)
wfcrot : 0.03s CPU ( 2 calls, 0.015 s avg)
cegterg : 0.20s CPU ( 16 calls, 0.012 s avg)
h_psi : 0.19s CPU ( 49 calls, 0.004 s avg)
g_psi : 0.01s CPU ( 31 calls, 0.000 s avg)
cegterg : 0.20s CPU ( 16 calls, 0.013 s avg)
h_psi : 0.21s CPU ( 49 calls, 0.004 s avg)
g_psi : 0.00s CPU ( 31 calls, 0.000 s avg)
overlap : 0.00s CPU ( 31 calls, 0.000 s avg)
cdiaghg : 0.01s CPU ( 47 calls, 0.000 s avg)
cdiaghg : 0.02s CPU ( 47 calls, 0.000 s avg)
update : 0.00s CPU ( 31 calls, 0.000 s avg)
last : 0.00s CPU ( 16 calls, 0.000 s avg)
h_psi : 0.19s CPU ( 49 calls, 0.004 s avg)
h_psi : 0.21s CPU ( 49 calls, 0.004 s avg)
init : 0.00s CPU ( 49 calls, 0.000 s avg)
firstfft : 0.10s CPU ( 200 calls, 0.000 s avg)
secondfft : 0.08s CPU ( 200 calls, 0.000 s avg)
firstfft : 0.10s CPU ( 200 calls, 0.001 s avg)
secondfft : 0.10s CPU ( 200 calls, 0.000 s avg)
add_vuspsi : 0.00s CPU ( 49 calls, 0.000 s avg)
General routines
ccalbec : 0.00s CPU ( 53 calls, 0.000 s avg)
cft3 : 0.05s CPU ( 38 calls, 0.001 s avg)
cft3s : 0.19s CPU ( 464 calls, 0.000 s avg)
davcio : 0.01s CPU ( 54 calls, 0.000 s avg)
ccalbec : 0.01s CPU ( 53 calls, 0.000 s avg)
cft3 : 0.07s CPU ( 38 calls, 0.002 s avg)
cft3s : 0.24s CPU ( 464 calls, 0.001 s avg)
davcio : 0.00s CPU ( 54 calls, 0.000 s avg)

560
examples/example06/reference/matdyn.modes
View File

@ -2,22 +2,22 @@
q = 0.0000 0.0000 0.0000
**************************************************************************
omega( 1) = 0.000000 [THz] = 0.000005 [cm-1]
( -0.683954 0.000000 0.177769 0.000000 -0.024606 0.000000 )
( -0.683954 0.000000 0.177769 0.000000 -0.024606 0.000000 )
omega( 2) = 0.000000 [THz] = 0.000007 [cm-1]
( -0.179454 0.000000 -0.676420 0.000000 0.101251 0.000000 )
( -0.179454 0.000000 -0.676420 0.000000 0.101251 0.000000 )
omega( 1) = 0.000000 [THz] = 0.000007 [cm-1]
( -0.691847 0.000000 -0.117831 0.000000 0.086391 0.000000 )
( -0.691847 0.000000 -0.117831 0.000000 0.086391 0.000000 )
omega( 2) = 0.000000 [THz] = 0.000008 [cm-1]
( 0.104095 0.000000 -0.104126 0.000000 0.691608 0.000000 )
( 0.104095 0.000000 -0.104126 0.000000 0.691608 0.000000 )
omega( 3) = 0.000000 [THz] = 0.000010 [cm-1]
( -0.001917 0.000000 -0.104180 0.000000 -0.699387 0.000000 )
( -0.001917 0.000000 -0.104180 0.000000 -0.699387 0.000000 )
omega( 4) = 11.258230 [THz] = 375.536617 [cm-1]
( 0.157236 0.000000 -0.572582 0.000000 -0.729818 0.000000 )
( -0.056622 0.000000 0.206191 0.000000 0.262813 0.000000 )
omega( 5) = 11.258230 [THz] = 375.536617 [cm-1]
( -0.751941 0.000000 -0.512141 0.000000 0.239800 0.000000 )
( 0.270780 0.000000 0.184426 0.000000 -0.086354 0.000000 )
omega( 6) = 12.308672 [THz] = 410.575849 [cm-1]
( 0.102527 0.000000 -0.689401 0.000000 -0.119225 0.000000 )
( 0.102527 0.000000 -0.689401 0.000000 -0.119225 0.000000 )
omega( 4) = 11.258217 [THz] = 375.536209 [cm-1]
( -0.006118 0.000000 -0.668323 0.000000 -0.662205 0.000000 )
( 0.002203 0.000000 0.240668 0.000000 0.238465 0.000000 )
omega( 5) = 11.258217 [THz] = 375.536209 [cm-1]
( -0.768181 0.000000 -0.378792 0.000000 0.389388 0.000000 )
( 0.276628 0.000000 0.136406 0.000000 -0.140222 0.000000 )
omega( 6) = 12.308661 [THz] = 410.575478 [cm-1]
( -0.543203 0.000000 0.543203 0.000000 -0.543203 0.000000 )
( 0.195612 0.000000 -0.195612 0.000000 0.195612 0.000000 )
**************************************************************************
@ -25,68 +25,68 @@
q = -0.1667 0.1667 -0.1667
**************************************************************************
omega( 1) = 1.290746 [THz] = 43.054943 [cm-1]
( 0.479134 -0.087256 0.498963 -0.086059 0.019829 0.001197 )
( 0.478767 -0.117377 0.498874 -0.117377 0.020107 0.000000 )
omega( 2) = 1.290746 [THz] = 43.054943 [cm-1]
( 0.303170 0.014275 -0.269290 -0.020278 -0.572460 -0.034552 )
( 0.307175 -0.004066 -0.273311 -0.004066 -0.580486 0.000000 )
omega( 3) = 3.223901 [THz] = 107.538488 [cm-1]
( -0.317290 -0.219733 0.317290 0.219733 -0.317290 -0.219733 )
( -0.429392 0.000000 0.429392 0.000000 -0.429392 0.000000 )
omega( 4) = 11.119301 [THz] = 370.902426 [cm-1]
( 0.734780 -0.185288 0.370811 -0.207257 -0.363969 -0.021968 )
( -0.256970 0.081551 -0.127243 0.081551 0.129727 0.000000 )
omega( 5) = 11.119301 [THz] = 370.902426 [cm-1]
( 0.040482 0.126062 -0.635641 0.085252 -0.676123 -0.040809 )
( -0.017078 -0.043900 0.223907 -0.043900 0.240986 0.000000 )
omega( 6) = 12.264683 [THz] = 409.108520 [cm-1]
( -0.451578 -0.312731 0.451578 0.312731 -0.451578 -0.312731 )
( 0.177792 0.000000 -0.177792 0.000000 0.177792 0.000000 )
omega( 1) = 1.290477 [THz] = 43.045970 [cm-1]
( 0.050171 0.188721 0.476694 0.214461 0.426523 0.025739 )
( 0.062196 0.187614 0.494699 0.187614 0.432503 0.000000 )
omega( 2) = 1.290477 [THz] = 43.045970 [cm-1]
( -0.485045 -0.236425 -0.102708 -0.213352 0.382337 0.023073 )
( -0.504476 -0.209296 -0.116779 -0.209296 0.387698 0.000000 )
omega( 3) = 3.223410 [THz] = 107.522091 [cm-1]
( -0.317297 -0.219736 0.317297 0.219736 -0.317297 -0.219736 )
( -0.429385 0.000000 0.429385 0.000000 -0.429385 0.000000 )
omega( 4) = 11.119241 [THz] = 370.900435 [cm-1]
( -0.596809 -0.145986 -0.691481 -0.151699 -0.094672 -0.005713 )
( 0.215072 0.039054 0.248816 0.039054 0.033743 0.000000 )
omega( 5) = 11.119241 [THz] = 370.900435 [cm-1]
( 0.461032 0.041485 -0.300974 -0.004500 -0.762006 -0.045985 )
( -0.164615 -0.004852 0.106981 -0.004852 0.271596 0.000000 )
omega( 6) = 12.264668 [THz] = 409.108006 [cm-1]
( -0.451577 -0.312729 0.451577 0.312729 -0.451577 -0.312729 )
( 0.177797 0.000000 -0.177797 0.000000 0.177797 0.000000 )
**************************************************************************
diagonalizing the dynamical matrix ...
q = -0.3333 0.3333 -0.3333
**************************************************************************
omega( 1) = 2.000798 [THz] = 66.739884 [cm-1]
( -0.542681 -0.068632 -0.401832 -0.062118 0.140850 0.006514 )
( -0.562534 -0.044865 -0.417070 -0.044865 0.145464 0.000000 )
omega( 2) = 2.000798 [THz] = 66.739884 [cm-1]
( -0.154007 0.004028 0.395920 0.029461 0.549927 0.025433 )
( -0.158521 0.011491 0.409422 0.011491 0.567943 0.000000 )
omega( 3) = 5.559115 [THz] = 185.433344 [cm-1]
( -0.061098 -0.295494 0.061098 0.295494 -0.061098 -0.295494 )
( -0.492223 0.000000 0.492223 0.000000 -0.492223 0.000000 )
omega( 4) = 10.932523 [THz] = 364.672141 [cm-1]
( 0.464638 0.250466 0.699447 0.261325 0.234809 0.010859 )
( -0.166051 -0.079841 -0.248101 -0.079841 -0.082049 0.000000 )
omega( 5) = 10.932523 [THz] = 364.672141 [cm-1]
( -0.553046 -0.098889 0.180342 -0.064971 0.733388 0.033918 )
( 0.194434 0.025563 -0.061835 0.025563 -0.256268 0.000000 )
omega( 6) = 11.907694 [THz] = 397.200564 [cm-1]
( -0.114155 -0.552098 0.114155 0.552098 -0.114155 -0.552098 )
( 0.124456 0.000000 -0.124456 0.000000 0.124456 0.000000 )
omega( 1) = 2.000487 [THz] = 66.729495 [cm-1]
( 0.535742 0.159884 0.321404 0.149967 -0.214338 -0.009917 )
( 0.559745 0.139227 0.338381 0.139227 -0.221364 0.000000 )
omega( 2) = 2.000487 [THz] = 66.729495 [cm-1]
( 0.088073 -0.051012 -0.437580 -0.075332 -0.525653 -0.024320 )
( 0.088334 -0.056771 -0.454550 -0.056771 -0.542884 0.000000 )
omega( 3) = 5.559139 [THz] = 185.434159 [cm-1]
( -0.061105 -0.295484 0.061105 0.295484 -0.061105 -0.295484 )
( -0.492229 0.000000 0.492229 0.000000 -0.492229 0.000000 )
omega( 4) = 10.932534 [THz] = 364.672494 [cm-1]
( -0.184051 0.191168 0.521522 0.223812 0.705573 0.032644 )
( 0.061091 -0.069625 -0.185454 -0.069625 -0.246545 0.000000 )
omega( 5) = 10.932534 [THz] = 364.672494 [cm-1]
( 0.540179 0.481716 0.231697 0.467443 -0.308482 -0.014272 )
( -0.196120 -0.159250 -0.088329 -0.159250 0.107791 0.000000 )
omega( 6) = 11.907597 [THz] = 397.197312 [cm-1]
( -0.114171 -0.552096 0.114171 0.552096 -0.114171 -0.552096 )
( 0.124452 0.000000 -0.124452 0.000000 0.124452 0.000000 )
**************************************************************************
diagonalizing the dynamical matrix ...
q = 0.5000 -0.5000 0.5000
**************************************************************************
omega( 1) = 2.044017 [THz] = 68.181526 [cm-1]
( -0.565604 0.000000 -0.320876 0.000000 0.244728 0.000000 )
( -0.585453 0.000000 -0.332137 0.000000 0.253316 0.000000 )
omega( 2) = 2.044017 [THz] = 68.181526 [cm-1]
( -0.043964 0.000000 0.467845 0.000000 0.511809 0.000000 )
( -0.045507 0.000000 0.484264 0.000000 0.529771 0.000000 )
omega( 3) = 6.507361 [THz] = 217.063646 [cm-1]
( -0.142401 0.000000 0.142401 0.000000 -0.142401 0.000000 )
omega( 1) = 2.043639 [THz] = 68.168903 [cm-1]
( -0.241901 0.000000 0.323446 0.000000 0.565346 0.000000 )
( -0.250396 0.000000 0.334804 0.000000 0.585200 0.000000 )
omega( 2) = 2.043639 [THz] = 68.168903 [cm-1]
( -0.513144 0.000000 -0.466064 0.000000 0.047080 0.000000 )
( -0.531164 0.000000 -0.482431 0.000000 0.048733 0.000000 )
omega( 3) = 6.507263 [THz] = 217.060381 [cm-1]
( -0.142399 0.000000 0.142399 0.000000 -0.142399 0.000000 )
( 0.559514 0.000000 -0.559514 0.000000 0.559514 0.000000 )
omega( 4) = 10.926517 [THz] = 364.471796 [cm-1]
( 0.121176 0.000000 -0.598960 0.000000 -0.720137 0.000000 )
( -0.042157 0.000000 0.208378 0.000000 0.250535 0.000000 )
omega( 5) = 10.926517 [THz] = 364.471796 [cm-1]
( -0.761581 0.000000 -0.485732 0.000000 0.275849 0.000000 )
( 0.264953 0.000000 0.168986 0.000000 -0.095967 0.000000 )
omega( 6) = 11.545649 [THz] = 385.123942 [cm-1]
omega( 4) = 10.926467 [THz] = 364.470125 [cm-1]
( 0.672843 0.000000 0.010106 0.000000 -0.662736 0.000000 )
( -0.234076 0.000000 -0.003516 0.000000 0.230560 0.000000 )
omega( 5) = 10.926467 [THz] = 364.470125 [cm-1]
( 0.376796 0.000000 0.771097 0.000000 0.394301 0.000000 )
( -0.131084 0.000000 -0.268258 0.000000 -0.137174 0.000000 )
omega( 6) = 11.545632 [THz] = 385.123386 [cm-1]
( -0.574941 0.000000 0.574941 0.000000 -0.574941 0.000000 )
( -0.052693 0.000000 0.052693 0.000000 -0.052693 0.000000 )
**************************************************************************
@ -94,275 +94,275 @@
q = 0.0000 0.3333 0.0000
**************************************************************************
omega( 1) = 1.800158 [THz] = 60.047220 [cm-1]
( -0.418094 0.459541 0.000000 0.000000 0.066349 -0.327337 )
( -0.645785 0.088306 0.000000 0.000000 0.278626 0.000000 )
omega( 2) = 1.800158 [THz] = 60.047220 [cm-1]
( 0.328126 0.062328 0.000000 0.000000 0.583498 -0.213330 )
( 0.276057 -0.037749 0.000000 0.000000 0.651795 0.000000 )
omega( 3) = 3.297316 [THz] = 109.987367 [cm-1]
( 0.000000 0.000000 -0.659363 0.032269 0.000000 0.000000 )
( 0.000000 0.000000 -0.668080 -0.343320 0.000000 0.000000 )
omega( 4) = 10.958933 [THz] = 365.553081 [cm-1]
( -0.808237 0.249407 0.000000 0.000000 -0.366318 -0.191228 )
( 0.320844 0.031153 0.000000 0.000000 0.099402 0.000000 )
omega( 5) = 10.958933 [THz] = 365.553081 [cm-1]
( 0.057369 -0.409226 0.000000 0.000000 -0.672802 0.512628 )
( -0.098937 -0.009607 0.000000 0.000000 0.322353 0.000000 )
omega( 6) = 12.384947 [THz] = 413.120101 [cm-1]
( 0.000000 0.000000 0.843955 -0.443502 0.000000 0.000000 )
( 0.000000 0.000000 -0.301500 -0.011993 0.000000 0.000000 )
omega( 1) = 1.798404 [THz] = 59.988713 [cm-1]
( -0.131762 -0.252060 0.000000 0.000000 -0.556449 0.327087 )
( 0.013007 -0.010372 0.000000 0.000000 -0.708665 0.000000 )
omega( 2) = 1.798404 [THz] = 59.988713 [cm-1]
( -0.240524 0.598974 0.000000 0.000000 -0.268879 -0.092734 )
( -0.554075 0.441823 0.000000 0.000000 -0.016637 0.000000 )
omega( 3) = 3.297755 [THz] = 110.001987 [cm-1]
( 0.000000 0.000000 0.619061 -0.229278 0.000000 0.000000 )
( 0.000000 0.000000 0.740441 0.126262 0.000000 0.000000 )
omega( 4) = 10.958902 [THz] = 365.552064 [cm-1]
( -0.183341 -0.317556 0.000000 0.000000 -0.750879 0.433520 )
( 0.000000 0.000000 0.000000 0.000000 0.337322 0.000000 )
omega( 5) = 10.958902 [THz] = 365.552064 [cm-1]
( 0.785586 -0.366896 0.000000 0.000000 0.155165 0.332234 )
( -0.336056 -0.029199 0.000000 0.000000 0.000000 0.000000 )
omega( 6) = 12.384874 [THz] = 413.117677 [cm-1]
( 0.000000 0.000000 -0.894042 0.331121 0.000000 0.000000 )
( 0.000000 0.000000 0.297448 0.050722 0.000000 0.000000 )
**************************************************************************
diagonalizing the dynamical matrix ...
q = -0.1667 0.5000 -0.1667
**************************************************************************
omega( 1) = 2.326526 [THz] = 77.605054 [cm-1]
( 0.296111 -0.399724 0.000000 0.000000 -0.296111 0.399724 )
( 0.502532 0.000000 0.000000 0.000000 -0.502532 0.000000 )
omega( 2) = 2.849496 [THz] = 95.049600 [cm-1]
( 0.410448 0.068167 0.352269 -0.086712 0.410448 0.068167 )
( 0.425705 0.000000 0.361764 0.169818 0.425705 0.000000 )
omega( 3) = 4.925833 [THz] = 164.309191 [cm-1]
( -0.135203 -0.208392 0.426904 0.162356 -0.135203 -0.208392 )
( -0.318047 0.000000 0.593517 0.336764 -0.318047 0.000000 )
omega( 4) = 10.704384 [THz] = 357.062203 [cm-1]
( -0.396471 0.535200 0.000000 0.000000 0.396471 -0.535200 )
( 0.237428 0.000000 0.000000 0.000000 -0.237428 0.000000 )
omega( 5) = 10.860070 [THz] = 362.255355 [cm-1]
( -0.601992 -0.208507 -0.258634 0.123177 -0.601992 -0.208507 )
( 0.212593 0.000000 0.073226 0.102188 0.212593 0.000000 )
omega( 6) = 11.983963 [THz] = 399.744620 [cm-1]
( -0.065763 -0.201444 0.762804 0.517558 -0.065763 -0.201444 )
( 0.044355 0.000000 -0.166430 -0.169768 0.044355 0.000000 )
omega( 1) = 2.326036 [THz] = 77.588740 [cm-1]
( 0.296123 -0.399706 0.000000 0.000000 -0.296123 0.399706 )
( 0.502540 0.000000 0.000000 0.000000 -0.502540 0.000000 )
omega( 2) = 2.850577 [THz] = 95.085632 [cm-1]
( 0.410425 0.068166 0.352529 -0.086244 0.410425 0.068166 )
( 0.425482 0.000000 0.361875 0.170502 0.425482 0.000000 )
omega( 3) = 4.925746 [THz] = 164.306293 [cm-1]
( -0.135457 -0.208301 0.426515 0.162980 -0.135457 -0.208301 )
( -0.318344 0.000000 0.592919 0.337354 -0.318344 0.000000 )
omega( 4) = 10.704523 [THz] = 357.066838 [cm-1]
( -0.396493 0.535186 0.000000 0.000000 0.396493 -0.535186 )
( 0.237421 0.000000 0.000000 0.000000 -0.237421 0.000000 )
omega( 5) = 10.859857 [THz] = 362.248245 [cm-1]
( -0.602008 -0.208491 -0.258719 0.122808 -0.602008 -0.208491 )
( 0.212612 0.000000 0.073193 0.102239 0.212612 0.000000 )
omega( 6) = 11.984113 [THz] = 399.749634 [cm-1]
( -0.065662 -0.201455 0.762029 0.518730 -0.065662 -0.201455 )
( 0.044390 0.000000 -0.166129 -0.169999 0.044390 0.000000 )
**************************************************************************
diagonalizing the dynamical matrix ...
q = 0.6667 -0.3333 0.6667
**************************************************************************
omega( 1) = 2.362408 [THz] = 78.801985 [cm-1]
( 0.277648 -0.406538 0.000000 0.000000 -0.277648 0.406538 )
( 0.507581 0.000000 0.000000 0.000000 -0.507581 0.000000 )
omega( 2) = 3.292232 [THz] = 109.817754 [cm-1]
( -0.323734 -0.066002 -0.478027 0.150567 -0.323734 -0.066002 )
( -0.335737 0.000000 -0.505144 -0.223364 -0.335737 0.000000 )
omega( 3) = 6.100700 [THz] = 203.498790 [cm-1]
( 0.087224 -0.224680 -0.008072 0.129402 0.087224 -0.224680 )
( -0.498939 0.000000 0.527283 0.301836 -0.498939 0.000000 )
omega( 4) = 10.715619 [THz] = 357.436948 [cm-1]
( -0.376490 0.551264 0.000000 0.000000 0.376490 -0.551264 )
( 0.233158 0.000000 0.000000 0.000000 -0.233158 0.000000 )
omega( 5) = 10.827781 [THz] = 361.178304 [cm-1]
( -0.451935 -0.459611 -0.274016 0.061494 -0.451935 -0.459611 )
( 0.146793 0.000000 0.065212 0.206905 0.146793 0.000000 )
omega( 6) = 11.302718 [THz] = 377.020592 [cm-1]
( 0.254598 0.036347 -0.686783 0.605303 0.254598 0.036347 )
( 0.075918 0.000000 0.110912 -0.076332 0.075918 0.000000 )
omega( 1) = 2.362288 [THz] = 78.797963 [cm-1]
( 0.277688 -0.406509 0.000000 0.000000 -0.277688 0.406509 )
( 0.507582 0.000000 0.000000 0.000000 -0.507582 0.000000 )
omega( 2) = 3.291867 [THz] = 109.805602 [cm-1]
( -0.323700 -0.066123 -0.478148 0.150182 -0.323700 -0.066123 )
( -0.335547 0.000000 -0.505102 -0.224055 -0.335547 0.000000 )
omega( 3) = 6.102784 [THz] = 203.568304 [cm-1]
( 0.087108 -0.224604 -0.008397 0.129834 0.087108 -0.224604 )
( -0.499087 0.000000 0.526788 0.302195 -0.499087 0.000000 )
omega( 4) = 10.715759 [THz] = 357.441617 [cm-1]
( -0.376545 0.551227 0.000000 0.000000 0.376545 -0.551227 )
( 0.233157 0.000000 0.000000 0.000000 -0.233157 0.000000 )
omega( 5) = 10.827291 [THz] = 361.161940 [cm-1]
( -0.452216 -0.459428 -0.273924 0.060601 -0.452216 -0.459428 )
( 0.146737 0.000000 0.065134 0.206979 0.146737 0.000000 )
omega( 6) = 11.303064 [THz] = 377.032152 [cm-1]
( 0.254606 0.035492 -0.686328 0.605907 0.254606 0.035492 )
( 0.076064 0.000000 0.110763 -0.076306 0.076064 0.000000 )
**************************************************************************
diagonalizing the dynamical matrix ...
q = 0.5000 -0.1667 0.5000
**************************************************************************
omega( 1) = 2.405647 [THz] = 80.244285 [cm-1]
( -0.255941 0.415925 0.000000 0.000000 0.255941 -0.415925 )
( -0.511371 0.000000 0.000000 0.000000 0.511371 0.000000 )
omega( 2) = 3.301988 [THz] = 110.143206 [cm-1]
( 0.254851 0.080323 0.553798 -0.180721 0.254851 0.080323 )
( 0.272892 0.000000 0.534034 0.289331 0.272892 0.000000 )
omega( 3) = 5.816072 [THz] = 194.004554 [cm-1]
( 0.141230 0.181238 -0.246849 -0.175651 0.141230 0.181238 )
( -0.533342 0.000000 0.403009 0.267027 -0.533342 0.000000 )
omega( 4) = 10.779078 [THz] = 359.553737 [cm-1]
( -0.350435 0.569485 0.000000 0.000000 0.350435 -0.569485 )
( 0.229960 0.000000 0.000000 0.000000 -0.229960 0.000000 )
omega( 5) = 10.796334 [THz] = 360.129335 [cm-1]
( -0.559221 -0.238421 -0.383820 0.167790 -0.559221 -0.238421 )
( 0.064937 0.000000 0.241568 0.136359 0.064937 0.000000 )
omega( 6) = 11.334638 [THz] = 378.085345 [cm-1]
( 0.192648 0.306016 -0.813697 -0.163643 0.192648 0.306016 )
( 0.148875 0.000000 -0.006762 0.072297 0.148875 0.000000 )
omega( 1) = 2.405686 [THz] = 80.245580 [cm-1]
( -0.255960 0.415917 0.000000 0.000000 0.255960 -0.415917 )
( -0.511368 0.000000 0.000000 0.000000 0.511368 0.000000 )
omega( 2) = 3.302024 [THz] = 110.144412 [cm-1]
( 0.254624 0.080177 0.554102 -0.180421 0.254624 0.080177 )
( 0.273409 0.000000 0.533534 0.289366 0.273409 0.000000 )
omega( 3) = 5.816685 [THz] = 194.025018 [cm-1]
( 0.141569 0.181403 -0.246064 -0.175805 0.141569 0.181403 )
( -0.533029 0.000000 0.403523 0.267539 -0.533029 0.000000 )
omega( 4) = 10.779051 [THz] = 359.552816 [cm-1]
( -0.350458 0.569471 0.000000 0.000000 0.350458 -0.569471 )
( 0.229962 0.000000 0.000000 0.000000 -0.229962 0.000000 )
omega( 5) = 10.796681 [THz] = 360.140898 [cm-1]
( -0.559178 -0.238281 -0.384128 0.167776 -0.559178 -0.238281 )
( 0.064942 0.000000 0.241537 0.136410 0.064942 0.000000 )
omega( 6) = 11.334654 [THz] = 378.085879 [cm-1]
( 0.192828 0.306094 -0.813553 -0.163707 0.192828 0.306094 )
( 0.148849 0.000000 -0.006824 0.072255 0.148849 0.000000 )
**************************************************************************
diagonalizing the dynamical matrix ...
q = 0.3333 0.0000 0.3333
**************************************************************************
omega( 1) = 1.881785 [THz] = 62.770024 [cm-1]
( -0.246453 0.426869 0.000000 0.000000 0.246453 -0.426869 )
( -0.506995 0.000000 0.000000 0.000000 0.506995 0.000000 )
omega( 2) = 2.899181 [THz] = 96.706898 [cm-1]
( 0.062298 -0.107903 -0.582075 -0.336061 0.062298 -0.107903 )
( -0.136327 0.000000 0.000000 -0.692844 -0.136327 0.000000 )
omega( 3) = 4.321745 [THz] = 144.158844 [cm-1]
( -0.204442 0.354104 -0.189408 -0.109355 -0.204442 0.354104 )
( -0.530938 0.000000 0.000000 0.232385 -0.530938 0.000000 )
omega( 4) = 10.962795 [THz] = 365.681919 [cm-1]
( -0.333694 0.577975 0.000000 0.000000 0.333694 -0.577975 )
( 0.233653 0.000000 0.000000 0.000000 -0.233653 0.000000 )
omega( 5) = 11.033598 [THz] = 368.043660 [cm-1]
( 0.125894 -0.218056 -0.758371 -0.437845 0.125894 -0.218056 )
( 0.063719 0.000000 0.000000 0.313448 0.063719 0.000000 )
omega( 6) = 11.863275 [THz] = 395.718891 [cm-1]
( -0.319057 0.552622 -0.287091 -0.165752 -0.319057 0.552622 )
( 0.192252 0.000000 0.000000 -0.042497 0.192252 0.000000 )
omega( 1) = 1.882591 [THz] = 62.796901 [cm-1]
( -0.246456 0.426875 0.000000 0.000000 0.246456 -0.426875 )
( -0.506988 0.000000 0.000000 0.000000 0.506988 0.000000 )
omega( 2) = 2.900299 [THz] = 96.744201 [cm-1]
( 0.062051 -0.107476 -0.582295 -0.336188 0.062051 -0.107476 )
( -0.136918 0.000000 0.000000 -0.692541 -0.136918 0.000000 )
omega( 3) = 4.319733 [THz] = 144.091738 [cm-1]
( -0.204507 0.354216 -0.188655 -0.108920 -0.204507 0.354216 )
( -0.530824 0.000000 0.000000 0.233266 -0.530824 0.000000 )
omega( 4) = 10.962686 [THz] = 365.678262 [cm-1]
( -0.333693 0.577973 0.000000 0.000000 0.333693 -0.577973 )
( 0.233659 0.000000 0.000000 0.000000 -0.233659 0.000000 )
omega( 5) = 11.033778 [THz] = 368.049667 [cm-1]
( 0.125816 -0.217920 -0.758441 -0.437886 0.125816 -0.217920 )
( 0.063762 0.000000 0.000000 0.313454 0.063762 0.000000 )
omega( 6) = 11.863364 [THz] = 395.721871 [cm-1]
( -0.319090 0.552680 -0.286906 -0.165645 -0.319090 0.552680 )
( 0.192210 0.000000 0.000000 -0.042540 0.192210 0.000000 )
**************************************************************************
diagonalizing the dynamical matrix ...
q = 0.0000 0.6667 0.0000
**************************************************************************
omega( 1) = 2.772777 [THz] = 92.490502 [cm-1]
( 0.524619 -0.072088 0.000000 0.000000 0.430669 0.184762 )
( 0.567418 0.193992 0.000000 0.000000 0.374660 0.000000 )
omega( 2) = 2.772777 [THz] = 92.490502 [cm-1]
( -0.264389 -0.386925 0.000000 0.000000 0.030494 0.528670 )
( 0.354513 0.121203 0.000000 0.000000 -0.599663 0.000000 )
omega( 3) = 5.644635 [THz] = 188.285997 [cm-1]
( 0.000000 0.000000 0.241258 -0.413910 0.000000 0.000000 )
( 0.000000 0.000000 0.877759 0.003629 0.000000 0.000000 )
omega( 4) = 10.446685 [THz] = 348.466204 [cm-1]
( -0.183311 -0.532485 0.000000 0.000000 0.726732 -0.199780 )
( -0.232522 0.245999 0.000000 0.000000 0.014970 0.000000 )
omega( 5) = 10.446685 [THz] = 348.466204 [cm-1]
( 0.660733 0.362606 0.000000 0.000000 0.301612 -0.475576 )
( -0.010283 0.010879 0.000000 0.000000 -0.338499 0.000000 )
omega( 6) = 12.299598 [THz] = 410.273144 [cm-1]
( 0.000000 0.000000 -0.363192 -0.911536 0.000000 0.000000 )
( 0.000000 0.000000 -0.119466 0.151402 0.000000 0.000000 )
omega( 1) = 2.774157 [THz] = 92.536530 [cm-1]
( 0.143429 -0.381230 0.000000 0.000000 0.474348 0.330380 )
( 0.702234 0.002145 0.000000 0.000000 -0.082452 0.000000 )
omega( 2) = 2.774157 [THz] = 92.536530 [cm-1]
( 0.522539 0.247204 0.000000 0.000000 0.259400 -0.314037 )
( 0.082451 0.000252 0.000000 0.000000 0.702237 0.000000 )
omega( 3) = 5.644386 [THz] = 188.277697 [cm-1]
( 0.000000 0.000000 0.473410 -0.073463 0.000000 0.000000 )
( 0.000000 0.000000 0.550263 0.683883 0.000000 0.000000 )
omega( 4) = 10.446656 [THz] = 348.465241 [cm-1]
( 0.698713 0.043303 0.000000 0.000000 0.608066 -0.159256 )
( -0.196289 0.001377 0.000000 0.000000 -0.276201 0.000000 )
omega( 5) = 10.446656 [THz] = 348.465241 [cm-1]
( -0.170363 -0.605048 0.000000 0.000000 0.390942 0.580723 )
( -0.276194 0.001938 0.000000 0.000000 0.196293 0.000000 )
omega( 6) = 12.299707 [THz] = 410.276788 [cm-1]
( 0.000000 0.000000 0.977985 -0.079711 0.000000 0.000000 )
( 0.000000 0.000000 -0.109675 -0.158630 0.000000 0.000000 )
**************************************************************************
diagonalizing the dynamical matrix ...
q = 0.8333 -0.1667 0.8333
**************************************************************************
omega( 1) = 2.809943 [THz] = 93.730230 [cm-1]
( -0.229067 -0.440158 0.000000 0.000000 0.229067 0.440158 )
( 0.503775 0.000000 0.000000 0.000000 -0.503775 0.000000 )
omega( 2) = 3.594106 [THz] = 119.887285 [cm-1]
( 0.432713 0.201069 0.139440 -0.132196 0.432713 0.201069 )
( 0.483791 0.000000 0.078037 0.183150 0.483791 0.000000 )
omega( 3) = 6.131743 [THz] = 204.534288 [cm-1]
( 0.096732 -0.069803 0.220998 0.110234 0.096732 -0.069803 )
( -0.212028 0.000000 0.261906 0.867204 -0.212028 0.000000 )
omega( 4) = 10.441099 [THz] = 348.279880 [cm-1]
( -0.580545 -0.327962 0.060966 0.022971 -0.580545 -0.327962 )
( 0.211032 0.000000 -0.021245 0.130589 0.211032 0.000000 )
omega( 5) = 10.460120 [THz] = 348.914369 [cm-1]
( -0.307655 -0.591164 0.000000 0.000000 0.307655 0.591164 )
( -0.236375 0.000000 0.000000 0.000000 0.236375 0.000000 )
omega( 6) = 11.786101 [THz] = 393.144622 [cm-1]
( 0.016357 0.029001 -0.588121 0.797212 0.016357 0.029001 )
( 0.049662 0.000000 0.106380 0.010003 0.049662 0.000000 )
omega( 1) = 2.810111 [THz] = 93.735853 [cm-1]
( -0.229078 -0.440149 0.000000 0.000000 0.229078 0.440149 )
( 0.503778 0.000000 0.000000 0.000000 -0.503778 0.000000 )
omega( 2) = 3.595412 [THz] = 119.930821 [cm-1]
( 0.432729 0.201118 0.139648 -0.132189 0.432729 0.201118 )
( 0.483614 0.000000 0.078253 0.183661 0.483614 0.000000 )
omega( 3) = 6.132415 [THz] = 204.556691 [cm-1]
( 0.096188 -0.070177 0.220883 0.110353 0.096188 -0.070177 )
( -0.212378 0.000000 0.261966 0.867089 -0.212378 0.000000 )
omega( 4) = 10.440907 [THz] = 348.273470 [cm-1]
( -0.580496 -0.328065 0.060770 0.022627 -0.580496 -0.328065 )
( 0.211078 0.000000 -0.021334 0.130489 0.211078 0.000000 )
omega( 5) = 10.460112 [THz] = 348.914100 [cm-1]
( -0.307671 -0.591157 0.000000 0.000000 0.307671 0.591157 )
( -0.236373 0.000000 0.000000 0.000000 0.236373 0.000000 )
omega( 6) = 11.786286 [THz] = 393.150782 [cm-1]
( 0.016409 0.028781 -0.587299 0.797830 0.016409 0.028781 )
( 0.049718 0.000000 0.106352 0.009901 0.049718 0.000000 )
**************************************************************************
diagonalizing the dynamical matrix ...
q = 0.6667 0.0000 0.6667
**************************************************************************
omega( 1) = 2.818874 [THz] = 94.028133 [cm-1]
( 0.243866 0.422388 0.000000 0.000000 -0.243866 -0.422388 )
( -0.511974 0.000000 0.000000 0.000000 0.511974 0.000000 )
omega( 2) = 4.195771 [THz] = 139.956789 [cm-1]
( -0.196566 -0.340462 -0.383377 0.221343 -0.196566 -0.340462 )
( -0.373888 0.000000 0.000000 -0.464048 -0.373888 0.000000 )
omega( 3) = 5.992013 [THz] = 199.873366 [cm-1]
( -0.057140 -0.098970 0.107430 -0.062025 -0.057140 -0.098970 )
( 0.466067 0.000000 0.000000 -0.723916 0.466067 0.000000 )
omega( 4) = 10.305978 [THz] = 343.772723 [cm-1]
( 0.338648 0.586556 -0.122857 0.070932 0.338648 0.586556 )
( -0.096155 0.000000 0.000000 -0.209573 -0.096155 0.000000 )
omega( 5) = 10.544305 [THz] = 351.722492 [cm-1]
( 0.334422 0.579236 0.000000 0.000000 -0.334422 -0.579236 )
( 0.229451 0.000000 0.000000 0.000000 -0.229451 0.000000 )
omega( 6) = 11.252824 [THz] = 375.356305 [cm-1]
( -0.000482 -0.000835 0.843990 -0.487278 -0.000482 -0.000835 )
( -0.136062 0.000000 0.000000 -0.114949 -0.136062 0.000000 )
omega( 1) = 2.817856 [THz] = 93.994197 [cm-1]
( -0.243854 -0.422368 0.000000 0.000000 0.243854 0.422368 )
( 0.511996 0.000000 0.000000 0.000000 -0.511996 0.000000 )
omega( 2) = 4.195590 [THz] = 139.950741 [cm-1]
( 0.196516 0.340375 0.383459 -0.221390 0.196516 0.340375 )
( 0.373926 0.000000 0.000000 0.464066 0.373926 0.000000 )
omega( 3) = 5.994428 [THz] = 199.953939 [cm-1]
( 0.057088 0.098879 -0.107525 0.062080 0.057088 0.098879 )
( -0.466011 0.000000 0.000000 0.724003 -0.466011 0.000000 )
omega( 4) = 10.305685 [THz] = 343.762934 [cm-1]
( -0.338653 -0.586565 0.122980 -0.071003 -0.338653 -0.586565 )
( 0.096125 0.000000 0.000000 0.209440 0.096125 0.000000 )
omega( 5) = 10.544237 [THz] = 351.720242 [cm-1]
( -0.334425 -0.579241 0.000000 0.000000 0.334425 0.579241 )
( -0.229433 0.000000 0.000000 0.000000 0.229433 0.000000 )
omega( 6) = 11.253172 [THz] = 375.367913 [cm-1]
( 0.000422 0.000731 -0.843974 0.487269 0.000422 0.000731 )
( 0.136125 0.000000 0.000000 0.114958 0.136125 0.000000 )
**************************************************************************
diagonalizing the dynamical matrix ...
q = 0.0000 -1.0000 0.0000
**************************************************************************
omega( 1) = 2.866888 [THz] = 95.629740 [cm-1]
( -0.705959 0.000000 0.000000 0.000000 -0.070585 -0.000008 )
( -0.070113 -0.000008 0.000000 0.000000 -0.701230 0.000000 )
omega( 2) = 2.866888 [THz] = 95.629740 [cm-1]
( -0.070585 0.000000 0.000000 0.000000 0.705959 0.000080 )
( 0.701230 0.000080 0.000000 0.000000 -0.070113 0.000000 )
omega( 3) = 6.577464 [THz] = 219.402044 [cm-1]
omega( 1) = 2.866702 [THz] = 95.623535 [cm-1]
( 0.390016 0.000000 0.000000 0.000000 -0.592657 0.000010 )
( -0.588694 0.000010 0.000000 0.000000 0.387408 0.000000 )
omega( 2) = 2.866702 [THz] = 95.623535 [cm-1]
( 0.592657 0.000000 0.000000 0.000000 0.390016 -0.000007 )
( 0.387408 -0.000007 0.000000 0.000000 0.588694 0.000000 )
omega( 3) = 6.577351 [THz] = 219.398279 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 1.000000 0.000416 0.000000 0.000000 )
omega( 4) = 10.429504 [THz] = 347.893123 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 0.940125 -0.000525 )
( -0.340830 0.000190 0.000000 0.000000 0.000000 0.000000 )
omega( 5) = 10.429504 [THz] = 347.893123 [cm-1]
( 0.940125 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 -0.340830 0.000000 )
omega( 6) = 12.205853 [THz] = 407.146146 [cm-1]
( 0.000000 0.000000 1.000000 -0.000010 0.000000 0.000000 )
( 0.000000 0.000000 -1.000000 -0.000049 0.000000 0.000000 )
omega( 4) = 10.429480 [THz] = 347.892327 [cm-1]
( 0.936142 0.000000 0.000000 0.000000 0.086462 0.000002 )
( -0.031345 -0.000001 0.000000 0.000000 -0.339382 0.000000 )
omega( 5) = 10.429480 [THz] = 347.892327 [cm-1]
( -0.086462 0.000000 0.000000 0.000000 0.936142 0.000016 )
( -0.339382 -0.000006 0.000000 0.000000 0.031345 0.000000 )
omega( 6) = 12.205974 [THz] = 407.150169 [cm-1]
( 0.000000 0.000000 -1.000000 0.000146 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
**************************************************************************
diagonalizing the dynamical matrix ...
q = 0.6667 -0.3333 1.0000
**************************************************************************
omega( 1) = 3.053757 [THz] = 101.863055 [cm-1]
( -0.316124 -0.547542 -0.137307 -0.237823 0.082712 -0.047754 )
( 0.000000 -0.541797 0.000000 -0.352754 -0.312649 0.000000 )
omega( 2) = 3.551517 [THz] = 118.466635 [cm-1]
( 0.129196 0.223774 -0.093452 -0.161863 0.535806 -0.309348 )
( 0.000000 -0.421881 0.000000 0.084461 0.574803 0.000000 )
omega( 3) = 5.577592 [THz] = 186.049672 [cm-1]
( 0.048762 0.084459 -0.176505 -0.305715 -0.224425 0.129572 )
( 0.000000 0.290081 0.000000 -0.760993 0.368050 0.000000 )
omega( 4) = 10.461025 [THz] = 348.944552 [cm-1]
( -0.471648 -0.816918 0.035473 0.061441 0.043861 -0.025323 )
( 0.000000 0.166318 0.000000 0.120645 0.245720 0.000000 )
omega( 5) = 10.799986 [THz] = 360.251144 [cm-1]
( -0.001602 -0.002775 -0.136415 -0.236278 0.785204 -0.453338 )
( 0.000000 0.255027 0.000000 -0.058992 -0.187014 0.000000 )
omega( 6) = 11.424939 [THz] = 381.097465 [cm-1]
( -0.002682 -0.004646 -0.469875 -0.813847 -0.239210 0.138108 )
( 0.000000 0.031568 0.000000 0.198705 -0.008135 0.000000 )
omega( 1) = 3.053969 [THz] = 101.870124 [cm-1]
( -0.315936 -0.547218 -0.137545 -0.238234 0.083305 -0.048096 )
( 0.000000 -0.542175 0.000000 -0.353018 -0.311825 0.000000 )
omega( 2) = 3.553410 [THz] = 118.529771 [cm-1]
( 0.129540 0.224369 -0.093136 -0.161316 0.535857 -0.309377 )
( 0.000000 -0.421418 0.000000 0.085468 0.574826 0.000000 )
omega( 3) = 5.577734 [THz] = 186.054419 [cm-1]
( 0.049169 0.085164 -0.176504 -0.305713 -0.223913 0.129276 )
( 0.000000 0.289972 0.000000 -0.760783 0.368771 0.000000 )
omega( 4) = 10.461013 [THz] = 348.944146 [cm-1]
( -0.471656 -0.816931 0.035194 0.060959 0.044181 -0.025508 )
( 0.000000 0.166474 0.000000 0.120613 0.245654 0.000000 )
omega( 5) = 10.800106 [THz] = 360.255167 [cm-1]
( -0.001334 -0.002311 -0.136193 -0.235893 0.785308 -0.453398 )
( 0.000000 0.254955 0.000000 -0.059125 -0.187146 0.000000 )
omega( 6) = 11.425105 [THz] = 381.102999 [cm-1]
( -0.002504 -0.004336 -0.469940 -0.813960 -0.238873 0.137914 )
( 0.000000 0.031644 0.000000 0.198618 -0.008278 0.000000 )
**************************************************************************
diagonalizing the dynamical matrix ...
q = 0.5000 -0.1667 0.8333
**************************************************************************
omega( 1) = 3.223631 [THz] = 107.529482 [cm-1]
( 0.015579 0.609611 -0.058974 0.231537 -0.070723 -0.228223 )
( -0.436046 0.266832 -0.161748 0.316462 0.355402 0.000000 )
omega( 2) = 3.960575 [THz] = 132.111428 [cm-1]
( 0.240433 0.234121 0.139979 -0.404584 0.400718 -0.150690 )
( 0.110173 -0.434189 0.351693 0.190762 0.400098 0.000000 )
omega( 3) = 5.966841 [THz] = 199.033707 [cm-1]
( -0.133731 0.059793 0.111808 -0.088816 -0.140742 0.024104 )
( 0.292559 0.211853 -0.198231 -0.603614 0.635331 0.000000 )
omega( 4) = 10.425209 [THz] = 347.749854 [cm-1]
( -0.042090 -0.894308 0.166152 0.173068 0.149163 -0.187908 )
( -0.053639 0.034428 -0.082905 0.180991 0.199075 0.000000 )
omega( 5) = 10.810351 [THz] = 360.596901 [cm-1]
( 0.042078 0.020948 0.268706 0.618298 -0.655318 0.158283 )
( -0.017093 -0.276763 0.076582 -0.009496 0.077169 0.000000 )
omega( 6) = 10.891690 [THz] = 363.310077 [cm-1]
( -0.121338 -0.165193 -0.673016 -0.066183 -0.138149 0.662001 )
( -0.008567 0.019515 0.099096 0.107781 0.146413 0.000000 )
omega( 1) = 3.223391 [THz] = 107.521473 [cm-1]
( 0.015285 0.609486 -0.059173 0.231615 -0.070708 -0.228358 )
( -0.436240 0.266664 -0.162038 0.316284 0.355376 0.000000 )
omega( 2) = 3.960087 [THz] = 132.095178 [cm-1]
( 0.240539 0.234169 0.140002 -0.404493 0.400590 -0.150805 )
( 0.110073 -0.434010 0.351869 0.190750 0.400247 0.000000 )
omega( 3) = 5.968795 [THz] = 199.098909 [cm-1]
( -0.133818 0.059833 0.112093 -0.088732 -0.140870 0.024372 )
( 0.292702 0.211956 -0.198200 -0.603519 0.635231 0.000000 )
omega( 4) = 10.424993 [THz] = 347.742637 [cm-1]
( -0.041672 -0.894369 0.166338 0.172808 0.149549 -0.187526 )
( -0.053768 0.034475 -0.083056 0.180872 0.199030 0.000000 )
omega( 5) = 10.810482 [THz] = 360.601253 [cm-1]
( 0.040934 0.020600 0.264353 0.620180 -0.655579 0.157233 )
( -0.015894 -0.276777 0.077049 -0.008878 0.077559 0.000000 )
omega( 6) = 10.891756 [THz] = 363.312287 [cm-1]
( -0.121293 -0.165387 -0.672793 -0.068477 -0.136869 0.662274 )
( -0.008892 0.020215 0.098814 0.107793 0.146231 0.000000 )
**************************************************************************
diagonalizing the dynamical matrix ...
q = -0.3333 -1.0000 0.0000
**************************************************************************
omega( 1) = 3.492532 [THz] = 116.499091 [cm-1]
( 0.629138 0.363233 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.258661 0.636665 0.000000 )
omega( 2) = 3.732470 [THz] = 124.502631 [cm-1]
( 0.000000 0.000000 0.240616 -0.094318 0.225080 0.574204 )
( 0.581120 0.463828 0.000000 0.000000 0.000000 0.000000 )
omega( 3) = 6.162706 [THz] = 205.567123 [cm-1]
( 0.118868 0.068629 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.896745 -0.420725 0.000000 )
omega( 4) = 10.417086 [THz] = 347.478898 [cm-1]
( 0.000000 0.000000 -0.056846 -0.069633 -0.741582 0.605405 )
( 0.097426 -0.256844 0.000000 0.000000 0.000000 0.000000 )
omega( 5) = 10.504018 [THz] = 350.378661 [cm-1]
( 0.807632 0.466287 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 -0.194174 -0.304307 0.000000 )
omega( 6) = 11.307681 [THz] = 377.186162 [cm-1]
( 0.000000 0.000000 0.935768 -0.330500 -0.001560 -0.004416 )
( -0.093328 -0.079843 0.000000 0.000000 0.000000 0.000000 )
omega( 1) = 3.492667 [THz] = 116.503594 [cm-1]
( 0.629164 0.363248 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.258844 0.636556 0.000000 )
omega( 2) = 3.732541 [THz] = 124.505007 [cm-1]
( 0.000000 0.000000 -0.257955 0.016663 -0.039755 -0.615444 )
( -0.412497 -0.618608 0.000000 0.000000 0.000000 0.000000 )
omega( 3) = 6.162700 [THz] = 205.566923 [cm-1]
( -0.118493 -0.068412 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 -0.896740 0.420876 0.000000 )
omega( 4) = 10.416882 [THz] = 347.472107 [cm-1]
( 0.000000 0.000000 -0.027039 -0.085754 -0.913010 0.287879 )
( 0.185577 -0.202524 0.000000 0.000000 0.000000 0.000000 )
omega( 5) = 10.503972 [THz] = 350.377117 [cm-1]
( -0.807634 -0.466288 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.194087 0.304356 0.000000 )
omega( 6) = 11.307829 [THz] = 377.191072 [cm-1]
( 0.000000 0.000000 -0.986365 -0.109411 -0.000515 0.004647 )
( 0.049321 0.112513 0.000000 0.000000 0.000000 0.000000 )
**************************************************************************

276
examples/example07/reference/al.elph.out
View File

@ -1,6 +1,6 @@
Program PHONON v.3.0 starts ...
Today is 17Oct2005 at 2:42:16
Today is 10Nov2005 at 2:47:35
Ultrasoft (Vanderbilt) Pseudopotentials
@ -60,19 +60,19 @@
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0004883
k( 2) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0000000
k( 3) = ( -0.0625000 0.0625000 -0.0625000), wk = 0.0039062
k( 3) = ( -0.0625000 0.0625000 -0.0625000), wk = 0.0039063
k( 4) = ( -0.0625000 0.0625000 0.9375000), wk = 0.0000000
k( 5) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0039062
k( 5) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0039063
k( 6) = ( -0.1250000 0.1250000 0.8750000), wk = 0.0000000
k( 7) = ( -0.1875000 0.1875000 -0.1875000), wk = 0.0039062
k( 7) = ( -0.1875000 0.1875000 -0.1875000), wk = 0.0039063
k( 8) = ( -0.1875000 0.1875000 0.8125000), wk = 0.0000000
k( 9) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0039062
k( 9) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0039063
k( 10) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0000000
k( 11) = ( -0.3125000 0.3125000 -0.3125000), wk = 0.0039062
k( 11) = ( -0.3125000 0.3125000 -0.3125000), wk = 0.0039063
k( 12) = ( -0.3125000 0.3125000 0.6875000), wk = 0.0000000
k( 13) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0039062
k( 13) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0039063
k( 14) = ( -0.3750000 0.3750000 0.6250000), wk = 0.0000000
k( 15) = ( -0.4375000 0.4375000 -0.4375000), wk = 0.0039062
k( 15) = ( -0.4375000 0.4375000 -0.4375000), wk = 0.0039063
k( 16) = ( -0.4375000 0.4375000 0.5625000), wk = 0.0000000
k( 17) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0019531
k( 18) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000
@ -104,7 +104,7 @@
k( 44) = ( 0.2500000 -0.1250000 1.2500000), wk = 0.0000000
k( 45) = ( 0.1875000 -0.0625000 0.1875000), wk = 0.0078125
k( 46) = ( 0.1875000 -0.0625000 1.1875000), wk = 0.0000000
k( 47) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0039062
k( 47) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0039063
k( 48) = ( 0.1250000 0.0000000 1.1250000), wk = 0.0000000
k( 49) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0019531
k( 50) = ( 0.0000000 0.2500000 1.0000000), wk = 0.0000000
@ -130,7 +130,7 @@
k( 70) = ( 0.3750000 -0.1250000 1.3750000), wk = 0.0000000
k( 71) = ( 0.3125000 -0.0625000 0.3125000), wk = 0.0078125
k( 72) = ( 0.3125000 -0.0625000 1.3125000), wk = 0.0000000
k( 73) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0039062
k( 73) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0039063
k( 74) = ( 0.2500000 0.0000000 1.2500000), wk = 0.0000000
k( 75) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0019531
k( 76) = ( 0.0000000 0.3750000 1.0000000), wk = 0.0000000
@ -152,7 +152,7 @@
k( 92) = ( 0.5000000 -0.1250000 1.5000000), wk = 0.0000000
k( 93) = ( 0.4375000 -0.0625000 0.4375000), wk = 0.0078125
k( 94) = ( 0.4375000 -0.0625000 1.4375000), wk = 0.0000000
k( 95) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0039062
k( 95) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0039063
k( 96) = ( 0.3750000 0.0000000 1.3750000), wk = 0.0000000
k( 97) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0019531
k( 98) = ( 0.0000000 0.5000000 1.0000000), wk = 0.0000000
@ -170,7 +170,7 @@
k( 110) = ( 0.6250000 -0.1250000 1.6250000), wk = 0.0000000
k( 111) = ( 0.5625000 -0.0625000 0.5625000), wk = 0.0078125
k( 112) = ( 0.5625000 -0.0625000 1.5625000), wk = 0.0000000
k( 113) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0039062
k( 113) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0039063
k( 114) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000
k( 115) = ( 0.0000000 0.6250000 0.0000000), wk = 0.0019531
k( 116) = ( 0.0000000 0.6250000 1.0000000), wk = 0.0000000
@ -184,7 +184,7 @@
k( 124) = ( 0.7500000 -0.1250000 1.7500000), wk = 0.0000000
k( 125) = ( 0.6875000 -0.0625000 0.6875000), wk = 0.0078125
k( 126) = ( 0.6875000 -0.0625000 1.6875000), wk = 0.0000000
k( 127) = ( 0.6250000 0.0000000 0.6250000), wk = 0.0039062
k( 127) = ( 0.6250000 0.0000000 0.6250000), wk = 0.0039063
k( 128) = ( 0.6250000 0.0000000 1.6250000), wk = 0.0000000
k( 129) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0019531
k( 130) = ( 0.0000000 0.7500000 1.0000000), wk = 0.0000000
@ -194,17 +194,17 @@
k( 134) = ( 0.8750000 -0.1250000 1.8750000), wk = 0.0000000
k( 135) = ( 0.8125000 -0.0625000 0.8125000), wk = 0.0078125
k( 136) = ( 0.8125000 -0.0625000 1.8125000), wk = 0.0000000
k( 137) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0039062
k( 137) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0039063
k( 138) = ( 0.7500000 0.0000000 1.7500000), wk = 0.0000000
k( 139) = ( 0.0000000 0.8750000 0.0000000), wk = 0.0019531
k( 140) = ( 0.0000000 0.8750000 1.0000000), wk = 0.0000000
k( 141) = ( 0.9375000 -0.0625000 0.9375000), wk = 0.0078125
k( 142) = ( 0.9375000 -0.0625000 1.9375000), wk = 0.0000000
k( 143) = ( 0.8750000 0.0000000 0.8750000), wk = 0.0039062
k( 143) = ( 0.8750000 0.0000000 0.8750000), wk = 0.0039063
k( 144) = ( 0.8750000 0.0000000 1.8750000), wk = 0.0000000
k( 145) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0009766
k( 146) = ( 0.0000000 -1.0000000 1.0000000), wk = 0.0000000
k( 147) = ( -0.1250000 0.2500000 0.0000000), wk = 0.0039062
k( 147) = ( -0.1250000 0.2500000 0.0000000), wk = 0.0039063
k( 148) = ( -0.1250000 0.2500000 1.0000000), wk = 0.0000000
k( 149) = ( -0.1875000 0.3125000 -0.0625000), wk = 0.0078125
k( 150) = ( -0.1875000 0.3125000 0.9375000), wk = 0.0000000
@ -218,7 +218,7 @@
k( 158) = ( 0.5625000 -0.4375000 1.6875000), wk = 0.0000000
k( 159) = ( 0.5000000 -0.3750000 0.6250000), wk = 0.0078125
k( 160) = ( 0.5000000 -0.3750000 1.6250000), wk = 0.0000000
k( 161) = ( -0.1250000 0.3750000 0.0000000), wk = 0.0039062
k( 161) = ( -0.1250000 0.3750000 0.0000000), wk = 0.0039063
k( 162) = ( -0.1250000 0.3750000 1.0000000), wk = 0.0000000
k( 163) = ( -0.1875000 0.4375000 -0.0625000), wk = 0.0078125
k( 164) = ( -0.1875000 0.4375000 0.9375000), wk = 0.0000000
@ -238,9 +238,9 @@
k( 178) = ( 0.3750000 -0.1250000 1.5000000), wk = 0.0000000
k( 179) = ( 0.3125000 -0.0625000 0.4375000), wk = 0.0078125
k( 180) = ( 0.3125000 -0.0625000 1.4375000), wk = 0.0000000
k( 181) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0039062
k( 181) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0039063
k( 182) = ( 0.2500000 0.0000000 1.3750000), wk = 0.0000000
k( 183) = ( -0.1250000 0.5000000 0.0000000), wk = 0.0039062
k( 183) = ( -0.1250000 0.5000000 0.0000000), wk = 0.0039063
k( 184) = ( -0.1250000 0.5000000 1.0000000), wk = 0.0000000
k( 185) = ( -0.1875000 0.5625000 -0.0625000), wk = 0.0078125
k( 186) = ( -0.1875000 0.5625000 0.9375000), wk = 0.0000000
@ -256,9 +256,9 @@
k( 196) = ( 0.5000000 -0.1250000 1.6250000), wk = 0.0000000
k( 197) = ( 0.4375000 -0.0625000 0.5625000), wk = 0.0078125
k( 198) = ( 0.4375000 -0.0625000 1.5625000), wk = 0.0000000
k( 199) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0039062
k( 199) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0039063
k( 200) = ( 0.3750000 0.0000000 1.5000000), wk = 0.0000000
k( 201) = ( -0.1250000 0.6250000 0.0000000), wk = 0.0039062
k( 201) = ( -0.1250000 0.6250000 0.0000000), wk = 0.0039063
k( 202) = ( -0.1250000 0.6250000 1.0000000), wk = 0.0000000
k( 203) = ( -0.1875000 0.6875000 -0.0625000), wk = 0.0078125
k( 204) = ( -0.1875000 0.6875000 0.9375000), wk = 0.0000000
@ -270,9 +270,9 @@
k( 210) = ( 0.6250000 -0.1250000 1.7500000), wk = 0.0000000
k( 211) = ( 0.5625000 -0.0625000 0.6875000), wk = 0.0078125
k( 212) = ( 0.5625000 -0.0625000 1.6875000), wk = 0.0000000
k( 213) = ( 0.5000000 0.0000000 0.6250000), wk = 0.0039062
k( 213) = ( 0.5000000 0.0000000 0.6250000), wk = 0.0039063
k( 214) = ( 0.5000000 0.0000000 1.6250000), wk = 0.0000000
k( 215) = ( -0.1250000 0.7500000 0.0000000), wk = 0.0039062
k( 215) = ( -0.1250000 0.7500000 0.0000000), wk = 0.0039063
k( 216) = ( -0.1250000 0.7500000 1.0000000), wk = 0.0000000
k( 217) = ( 0.8125000 -0.1875000 0.9375000), wk = 0.0078125
k( 218) = ( 0.8125000 -0.1875000 1.9375000), wk = 0.0000000
@ -280,17 +280,17 @@
k( 220) = ( 0.7500000 -0.1250000 1.8750000), wk = 0.0000000
k( 221) = ( 0.6875000 -0.0625000 0.8125000), wk = 0.0078125
k( 222) = ( 0.6875000 -0.0625000 1.8125000), wk = 0.0000000
k( 223) = ( 0.6250000 0.0000000 0.7500000), wk = 0.0039062
k( 223) = ( 0.6250000 0.0000000 0.7500000), wk = 0.0039063
k( 224) = ( 0.6250000 0.0000000 1.7500000), wk = 0.0000000
k( 225) = ( 0.8750000 -0.1250000 1.0000000), wk = 0.0039062
k( 225) = ( 0.8750000 -0.1250000 1.0000000), wk = 0.0039063
k( 226) = ( 0.8750000 -0.1250000 2.0000000), wk = 0.0000000
k( 227) = ( 0.8125000 -0.0625000 0.9375000), wk = 0.0078125
k( 228) = ( 0.8125000 -0.0625000 1.9375000), wk = 0.0000000
k( 229) = ( 0.7500000 0.0000000 0.8750000), wk = 0.0039062
k( 229) = ( 0.7500000 0.0000000 0.8750000), wk = 0.0039063
k( 230) = ( 0.7500000 0.0000000 1.8750000), wk = 0.0000000
k( 231) = ( -0.1250000 -1.0000000 0.0000000), wk = 0.0019531
k( 232) = ( -0.1250000 -1.0000000 1.0000000), wk = 0.0000000
k( 233) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0039062
k( 233) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0039063
k( 234) = ( -0.2500000 0.5000000 1.0000000), wk = 0.0000000
k( 235) = ( -0.3125000 0.5625000 -0.0625000), wk = 0.0078125
k( 236) = ( -0.3125000 0.5625000 0.9375000), wk = 0.0000000
@ -300,7 +300,7 @@
k( 240) = ( 0.5625000 -0.3125000 1.8125000), wk = 0.0000000
k( 241) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0078125
k( 242) = ( 0.5000000 -0.2500000 1.7500000), wk = 0.0000000
k( 243) = ( -0.2500000 0.6250000 0.0000000), wk = 0.0039062
k( 243) = ( -0.2500000 0.6250000 0.0000000), wk = 0.0039063
k( 244) = ( -0.2500000 0.6250000 1.0000000), wk = 0.0000000
k( 245) = ( 0.6875000 -0.3125000 0.9375000), wk = 0.0078125
k( 246) = ( 0.6875000 -0.3125000 1.9375000), wk = 0.0000000
@ -312,9 +312,9 @@
k( 252) = ( 0.5000000 -0.1250000 1.7500000), wk = 0.0000000
k( 253) = ( 0.4375000 -0.0625000 0.6875000), wk = 0.0078125
k( 254) = ( 0.4375000 -0.0625000 1.6875000), wk = 0.0000000
k( 255) = ( 0.3750000 0.0000000 0.6250000), wk = 0.0039062
k( 255) = ( 0.3750000 0.0000000 0.6250000), wk = 0.0039063
k( 256) = ( 0.3750000 0.0000000 1.6250000), wk = 0.0000000
k( 257) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0039062
k( 257) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0039063
k( 258) = ( 0.7500000 -0.2500000 2.0000000), wk = 0.0000000
k( 259) = ( 0.6875000 -0.1875000 0.9375000), wk = 0.0078125
k( 260) = ( 0.6875000 -0.1875000 1.9375000), wk = 0.0000000
@ -322,27 +322,27 @@
k( 262) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000
k( 263) = ( 0.5625000 -0.0625000 0.8125000), wk = 0.0078125
k( 264) = ( 0.5625000 -0.0625000 1.8125000), wk = 0.0000000
k( 265) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0039062
k( 265) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0039063
k( 266) = ( 0.5000000 0.0000000 1.7500000), wk = 0.0000000
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@ -606,13 +606,13 @@
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@ -626,29 +626,29 @@
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k( 567) = ( -0.6875000 0.8125000 -0.0625000), wk = 0.0078125
k( 568) = ( -0.6875000 0.8125000 0.9375000), wk = 0.0000000
k( 569) = ( 0.7500000 0.0000000 0.6250000), wk = 0.0039062
k( 569) = ( 0.7500000 0.0000000 0.6250000), wk = 0.0039063
k( 570) = ( 0.7500000 0.0000000 1.6250000), wk = 0.0000000
k( 571) = ( -0.6250000 0.7500000 0.0000000), wk = 0.0039062
k( 571) = ( -0.6250000 0.7500000 0.0000000), wk = 0.0039063
k( 572) = ( -0.6250000 0.7500000 1.0000000), wk = 0.0000000
k( 573) = ( 1.0000000 0.1250000 0.8750000), wk = 0.0039062
k( 573) = ( 1.0000000 0.1250000 0.8750000), wk = 0.0039063
k( 574) = ( 1.0000000 0.1250000 1.8750000), wk = 0.0000000
k( 575) = ( -0.8750000 1.0000000 -0.1250000), wk = 0.0039062
k( 575) = ( -0.8750000 1.0000000 -0.1250000), wk = 0.0039063
k( 576) = ( -0.8750000 1.0000000 0.8750000), wk = 0.0000000
k( 577) = ( 0.9375000 0.0625000 0.8125000), wk = 0.0078125
k( 578) = ( 0.9375000 0.0625000 1.8125000), wk = 0.0000000
k( 579) = ( -0.8125000 0.9375000 -0.0625000), wk = 0.0078125
k( 580) = ( -0.8125000 0.9375000 0.9375000), wk = 0.0000000
k( 581) = ( 0.8750000 0.0000000 0.7500000), wk = 0.0039062
k( 581) = ( 0.8750000 0.0000000 0.7500000), wk = 0.0039063
k( 582) = ( 0.8750000 0.0000000 1.7500000), wk = 0.0000000
k( 583) = ( -0.7500000 0.8750000 0.0000000), wk = 0.0039062
k( 583) = ( -0.7500000 0.8750000 0.0000000), wk = 0.0039063
k( 584) = ( -0.7500000 0.8750000 1.0000000), wk = 0.0000000
k( 585) = ( 0.0000000 1.0000000 -0.1250000), wk = 0.0019531
k( 586) = ( 0.0000000 1.0000000 0.8750000), wk = 0.0000000
k( 587) = ( 0.1250000 0.0000000 -1.0000000), wk = 0.0019531
k( 588) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0000000
k( 589) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0039062
k( 589) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0039063
k( 590) = ( 0.0000000 -0.5000000 0.7500000), wk = 0.0000000
k( 591) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0039062
k( 591) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0039063
k( 592) = ( 0.2500000 0.0000000 1.5000000), wk = 0.0000000
k( 593) = ( -0.0625000 -0.5625000 -0.3125000), wk = 0.0078125
k( 594) = ( -0.0625000 -0.5625000 0.6875000), wk = 0.0000000
@ -662,11 +662,11 @@
k( 602) = ( 0.8125000 0.3125000 1.5625000), wk = 0.0000000
k( 603) = ( -0.5625000 0.8125000 -0.3125000), wk = 0.0078125
k( 604) = ( -0.5625000 0.8125000 0.6875000), wk = 0.0000000
k( 605) = ( 0.7500000 0.2500000 0.5000000), wk = 0.0039062
k( 605) = ( 0.7500000 0.2500000 0.5000000), wk = 0.0039063
k( 606) = ( 0.7500000 0.2500000 1.5000000), wk = 0.0000000
k( 607) = ( 0.0000000 -0.6250000 -0.2500000), wk = 0.0039062
k( 607) = ( 0.0000000 -0.6250000 -0.2500000), wk = 0.0039063
k( 608) = ( 0.0000000 -0.6250000 0.7500000), wk = 0.0000000
k( 609) = ( 0.2500000 0.0000000 0.6250000), wk = 0.0039062
k( 609) = ( 0.2500000 0.0000000 0.6250000), wk = 0.0039063
k( 610) = ( 0.2500000 0.0000000 1.6250000), wk = 0.0000000
k( 611) = ( 0.9375000 0.3125000 0.6875000), wk = 0.0078125
k( 612) = ( 0.9375000 0.3125000 1.6875000), wk = 0.0000000
@ -688,13 +688,13 @@
k( 628) = ( 0.6875000 0.0625000 1.4375000), wk = 0.0000000
k( 629) = ( -0.4375000 0.6875000 -0.0625000), wk = 0.0078125
k( 630) = ( -0.4375000 0.6875000 0.9375000), wk = 0.0000000
k( 631) = ( 0.6250000 0.0000000 0.3750000), wk = 0.0039062
k( 631) = ( 0.6250000 0.0000000 0.3750000), wk = 0.0039063
k( 632) = ( 0.6250000 0.0000000 1.3750000), wk = 0.0000000
k( 633) = ( -0.3750000 0.6250000 0.0000000), wk = 0.0039062
k( 633) = ( -0.3750000 0.6250000 0.0000000), wk = 0.0039063
k( 634) = ( -0.3750000 0.6250000 1.0000000), wk = 0.0000000
k( 635) = ( 1.0000000 0.2500000 0.7500000), wk = 0.0039062
k( 635) = ( 1.0000000 0.2500000 0.7500000), wk = 0.0039063
k( 636) = ( 1.0000000 0.2500000 1.7500000), wk = 0.0000000
k( 637) = ( -0.7500000 1.0000000 -0.2500000), wk = 0.0039062
k( 637) = ( -0.7500000 1.0000000 -0.2500000), wk = 0.0039063
k( 638) = ( -0.7500000 1.0000000 0.7500000), wk = 0.0000000
k( 639) = ( 0.9375000 0.1875000 0.6875000), wk = 0.0078125
k( 640) = ( 0.9375000 0.1875000 1.6875000), wk = 0.0000000
@ -708,47 +708,47 @@
k( 648) = ( 0.8125000 0.0625000 1.5625000), wk = 0.0000000
k( 649) = ( -0.5625000 0.8125000 -0.0625000), wk = 0.0078125
k( 650) = ( -0.5625000 0.8125000 0.9375000), wk = 0.0000000
k( 651) = ( 0.7500000 0.0000000 0.5000000), wk = 0.0039062
k( 651) = ( 0.7500000 0.0000000 0.5000000), wk = 0.0039063
k( 652) = ( 0.7500000 0.0000000 1.5000000), wk = 0.0000000
k( 653) = ( -0.5000000 0.7500000 0.0000000), wk = 0.0039062
k( 653) = ( -0.5000000 0.7500000 0.0000000), wk = 0.0039063
k( 654) = ( -0.5000000 0.7500000 1.0000000), wk = 0.0000000
k( 655) = ( 1.0000000 0.1250000 0.7500000), wk = 0.0039062
k( 655) = ( 1.0000000 0.1250000 0.7500000), wk = 0.0039063
k( 656) = ( 1.0000000 0.1250000 1.7500000), wk = 0.0000000
k( 657) = ( -0.7500000 1.0000000 -0.1250000), wk = 0.0039062
k( 657) = ( -0.7500000 1.0000000 -0.1250000), wk = 0.0039063
k( 658) = ( -0.7500000 1.0000000 0.8750000), wk = 0.0000000
k( 659) = ( 0.9375000 0.0625000 0.6875000), wk = 0.0078125
k( 660) = ( 0.9375000 0.0625000 1.6875000), wk = 0.0000000
k( 661) = ( -0.6875000 0.9375000 -0.0625000), wk = 0.0078125
k( 662) = ( -0.6875000 0.9375000 0.9375000), wk = 0.0000000
k( 663) = ( 0.8750000 0.0000000 0.6250000), wk = 0.0039062
k( 663) = ( 0.8750000 0.0000000 0.6250000), wk = 0.0039063
k( 664) = ( 0.8750000 0.0000000 1.6250000), wk = 0.0000000
k( 665) = ( -0.6250000 0.8750000 0.0000000), wk = 0.0039062
k( 665) = ( -0.6250000 0.8750000 0.0000000), wk = 0.0039063
k( 666) = ( -0.6250000 0.8750000 1.0000000), wk = 0.0000000
k( 667) = ( 0.0000000 1.0000000 -0.2500000), wk = 0.0019531
k( 668) = ( 0.0000000 1.0000000 0.7500000), wk = 0.0000000
k( 669) = ( 0.2500000 0.0000000 -1.0000000), wk = 0.0019531
k( 670) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0000000
k( 671) = ( 1.0000000 0.2500000 0.6250000), wk = 0.0039062
k( 671) = ( 1.0000000 0.2500000 0.6250000), wk = 0.0039063
k( 672) = ( 1.0000000 0.2500000 1.6250000), wk = 0.0000000
k( 673) = ( -0.6250000 1.0000000 -0.2500000), wk = 0.0039062
k( 673) = ( -0.6250000 1.0000000 -0.2500000), wk = 0.0039063
k( 674) = ( -0.6250000 1.0000000 0.7500000), wk = 0.0000000
k( 675) = ( 0.9375000 0.1875000 0.5625000), wk = 0.0078125
k( 676) = ( 0.9375000 0.1875000 1.5625000), wk = 0.0000000
k( 677) = ( -0.5625000 0.9375000 -0.1875000), wk = 0.0078125
k( 678) = ( -0.5625000 0.9375000 0.8125000), wk = 0.0000000
k( 679) = ( 0.8750000 0.1250000 0.5000000), wk = 0.0039062
k( 679) = ( 0.8750000 0.1250000 0.5000000), wk = 0.0039063
k( 680) = ( 0.8750000 0.1250000 1.5000000), wk = 0.0000000
k( 681) = ( 1.0000000 0.1250000 0.6250000), wk = 0.0039062
k( 681) = ( 1.0000000 0.1250000 0.6250000), wk = 0.0039063
k( 682) = ( 1.0000000 0.1250000 1.6250000), wk = 0.0000000
k( 683) = ( -0.6250000 1.0000000 -0.1250000), wk = 0.0039062
k( 683) = ( -0.6250000 1.0000000 -0.1250000), wk = 0.0039063
k( 684) = ( -0.6250000 1.0000000 0.8750000), wk = 0.0000000
k( 685) = ( 0.9375000 0.0625000 0.5625000), wk = 0.0078125
k( 686) = ( 0.9375000 0.0625000 1.5625000), wk = 0.0000000
k( 687) = ( -0.5625000 0.9375000 -0.0625000), wk = 0.0078125
k( 688) = ( -0.5625000 0.9375000 0.9375000), wk = 0.0000000
k( 689) = ( 0.8750000 0.0000000 0.5000000), wk = 0.0039062
k( 689) = ( 0.8750000 0.0000000 0.5000000), wk = 0.0039063
k( 690) = ( 0.8750000 0.0000000 1.5000000), wk = 0.0000000
k( 691) = ( -0.5000000 0.8750000 0.0000000), wk = 0.0039062
k( 691) = ( -0.5000000 0.8750000 0.0000000), wk = 0.0039063
k( 692) = ( -0.5000000 0.8750000 1.0000000), wk = 0.0000000
k( 693) = ( 0.0000000 1.0000000 -0.3750000), wk = 0.0019531
k( 694) = ( 0.0000000 1.0000000 0.6250000), wk = 0.0000000
@ -767,7 +767,7 @@
Representation 1 1 modes - To be done
Representation 2 2 modes - To be done
PHONON : 0.16s CPU time
PHONON : 0.17s CPU time
electron-phonon interaction ...
@ -832,13 +832,13 @@
lambda( 2)= 0.1130 gamma= 10.41 GHz
lambda( 3)= 0.1343 gamma= 36.79 GHz
PHONON : 4.74s CPU time
PHONON : 4.72s CPU time
INITIALIZATION:
phq_setup : 0.01s CPU
phq_init : 0.12s CPU
phq_init : 0.13s CPU
phq_init : 0.12s CPU
phq_init : 0.13s CPU
init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg)
init_us_1 : 0.01s CPU
@ -848,7 +848,7 @@
dvqpsi_us : 2.34s CPU ( 1047 calls, 0.002 s avg)
dvqpsi_us : 2.34s CPU ( 1047 calls, 0.002 s avg)
dvqpsi_us_on : 0.17s CPU ( 1047 calls, 0.000 s avg)
dvqpsi_us_on : 0.08s CPU ( 1047 calls, 0.000 s avg)
@ -856,8 +856,8 @@
General routines
ccalbec : 0.03s CPU ( 1396 calls, 0.000 s avg)
ccalbec : 0.01s CPU ( 1396 calls, 0.000 s avg)
cft3 : 0.00s CPU
cft3s : 3.41s CPU ( 26175 calls, 0.000 s avg)
davcio : 0.03s CPU ( 1748 calls, 0.000 s avg)
cft3s : 3.67s CPU ( 26175 calls, 0.000 s avg)
davcio : 0.02s CPU ( 1748 calls, 0.000 s avg)

42
examples/example07/reference/al.nscf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:41:52
Today is 10Nov2005 at 2:47: 9
Ultrasoft (Vanderbilt) Pseudopotentials
@ -184,7 +184,7 @@
Davidson diagonalization with overlap
ethr = 3.33E-08, avg # of iterations = 7.6
total cpu time spent up to now is 2.50 secs
total cpu time spent up to now is 2.51 secs
End of band structure calculation
@ -664,40 +664,40 @@
Writing output data file al.save
PWSCF : 2.68s CPU time
PWSCF : 2.69s CPU time
init_run : 0.46s CPU
electrons : 2.05s CPU
init_run : 0.45s CPU
electrons : 2.06s CPU
electrons : 2.05s CPU
c_bands : 2.04s CPU
electrons : 2.06s CPU
c_bands : 2.05s CPU
sum_band : 0.12s CPU
v_of_rho : 0.00s CPU
c_bands : 2.04s CPU
c_bands : 2.05s CPU
init_us_2 : 0.03s CPU ( 354 calls, 0.000 s avg)
cegterg : 2.02s CPU ( 118 calls, 0.017 s avg)
sum_band : 0.12s CPU
wfcrot : 0.36s CPU ( 118 calls, 0.003 s avg)
wfcrot : 0.35s CPU ( 118 calls, 0.003 s avg)
cegterg : 2.02s CPU ( 118 calls, 0.017 s avg)
h_psi : 1.70s CPU ( 1134 calls, 0.001 s avg)
h_psi : 1.67s CPU ( 1134 calls, 0.001 s avg)
g_psi : 0.04s CPU ( 898 calls, 0.000 s avg)
overlap : 0.10s CPU ( 898 calls, 0.000 s avg)
cdiaghg : 0.35s CPU ( 1016 calls, 0.000 s avg)
update : 0.10s CPU ( 898 calls, 0.000 s avg)
last : 0.06s CPU ( 276 calls, 0.000 s avg)
overlap : 0.08s CPU ( 898 calls, 0.000 s avg)
cdiaghg : 0.45s CPU ( 1016 calls, 0.000 s avg)
update : 0.05s CPU ( 898 calls, 0.000 s avg)
last : 0.03s CPU ( 276 calls, 0.000 s avg)
h_psi : 1.70s CPU ( 1134 calls, 0.001 s avg)
init : 0.00s CPU ( 1134 calls, 0.000 s avg)
firstfft : 0.72s CPU ( 5694 calls, 0.000 s avg)
h_psi : 1.67s CPU ( 1134 calls, 0.001 s avg)
init : 0.01s CPU ( 1134 calls, 0.000 s avg)
firstfft : 0.77s CPU ( 5694 calls, 0.000 s avg)
secondfft : 0.70s CPU ( 5694 calls, 0.000 s avg)
add_vuspsi : 0.04s CPU ( 1134 calls, 0.000 s avg)
add_vuspsi : 0.06s CPU ( 1134 calls, 0.000 s avg)
General routines
ccalbec : 0.05s CPU ( 1134 calls, 0.000 s avg)
ccalbec : 0.00s CPU ( 1134 calls, 0.000 s avg)
cft3 : 0.00s CPU ( 3 calls, 0.000 s avg)
cft3s : 1.42s CPU ( 12096 calls, 0.000 s avg)
davcio : 0.02s CPU ( 472 calls, 0.000 s avg)
cft3s : 1.43s CPU ( 12096 calls, 0.000 s avg)
davcio : 0.03s CPU ( 472 calls, 0.000 s avg)

58
examples/example07/reference/al.nscf2.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:41:59
Today is 10Nov2005 at 2:47:18
Ultrasoft (Vanderbilt) Pseudopotentials
@ -758,13 +758,13 @@
The potential is recalculated from file al.rho
Starting wfc are atomic
total cpu time spent up to now is 2.45 secs
total cpu time spent up to now is 2.52 secs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 3.33E-08, avg # of iterations = 8.8
total cpu time spent up to now is 15.41 secs
total cpu time spent up to now is 15.36 secs
End of band structure calculation
@ -3564,40 +3564,40 @@
Writing output data file al.save
PWSCF : 16.45s CPU time
PWSCF : 16.41s CPU time
init_run : 2.44s CPU
electrons : 13.02s CPU
init_run : 2.52s CPU
electrons : 12.91s CPU
electrons : 13.02s CPU
c_bands : 12.96s CPU
sum_band : 0.68s CPU
electrons : 12.91s CPU
c_bands : 12.84s CPU
sum_band : 0.69s CPU
v_of_rho : 0.00s CPU
c_bands : 12.96s CPU
init_us_2 : 0.12s CPU ( 2094 calls, 0.000 s avg)
cegterg : 12.82s CPU ( 698 calls, 0.018 s avg)
c_bands : 12.84s CPU
init_us_2 : 0.11s CPU ( 2094 calls, 0.000 s avg)
cegterg : 12.66s CPU ( 698 calls, 0.018 s avg)
sum_band : 0.68s CPU
sum_band : 0.69s CPU
wfcrot : 2.11s CPU ( 698 calls, 0.003 s avg)
cegterg : 12.82s CPU ( 698 calls, 0.018 s avg)
h_psi : 10.63s CPU ( 7552 calls, 0.001 s avg)
g_psi : 0.21s CPU ( 6156 calls, 0.000 s avg)
overlap : 0.49s CPU ( 6156 calls, 0.000 s avg)
cdiaghg : 2.45s CPU ( 6854 calls, 0.000 s avg)
update : 0.53s CPU ( 6156 calls, 0.000 s avg)
last : 0.27s CPU ( 1722 calls, 0.000 s avg)
wfcrot : 2.22s CPU ( 698 calls, 0.003 s avg)
cegterg : 12.66s CPU ( 698 calls, 0.018 s avg)
h_psi : 10.60s CPU ( 7552 calls, 0.001 s avg)
g_psi : 0.20s CPU ( 6156 calls, 0.000 s avg)
overlap : 0.56s CPU ( 6156 calls, 0.000 s avg)
cdiaghg : 2.63s CPU ( 6854 calls, 0.000 s avg)
update : 0.31s CPU ( 6156 calls, 0.000 s avg)
last : 0.20s CPU ( 1722 calls, 0.000 s avg)
h_psi : 10.63s CPU ( 7552 calls, 0.001 s avg)
init : 0.05s CPU ( 7552 calls, 0.000 s avg)
firstfft : 4.49s CPU ( 35332 calls, 0.000 s avg)
secondfft : 4.89s CPU ( 35332 calls, 0.000 s avg)
add_vuspsi : 0.27s CPU ( 7552 calls, 0.000 s avg)
h_psi : 10.60s CPU ( 7552 calls, 0.001 s avg)
init : 0.03s CPU ( 7552 calls, 0.000 s avg)
firstfft : 4.70s CPU ( 35332 calls, 0.000 s avg)
secondfft : 5.01s CPU ( 35332 calls, 0.000 s avg)
add_vuspsi : 0.21s CPU ( 7552 calls, 0.000 s avg)
General routines
ccalbec : 0.18s CPU ( 7552 calls, 0.000 s avg)
ccalbec : 0.11s CPU ( 7552 calls, 0.000 s avg)
cft3 : 0.00s CPU ( 3 calls, 0.000 s avg)
cft3s : 9.17s CPU ( 74852 calls, 0.000 s avg)
davcio : 0.15s CPU ( 2792 calls, 0.000 s avg)
cft3s : 9.52s CPU ( 74852 calls, 0.000 s avg)
davcio : 0.19s CPU ( 2792 calls, 0.000 s avg)

84
examples/example07/reference/al.ph.out
View File

@ -1,6 +1,6 @@
Program PHONON v.3.0 starts ...
Today is 17Oct2005 at 2:41:54
Today is 10Nov2005 at 2:47:12
Ultrasoft (Vanderbilt) Pseudopotentials
@ -58,7 +58,7 @@
G cutoff = 91.1891 ( 941 G-vectors) FFT grid: ( 15, 15, 15)
number of k points= 118 gaussian broad. (ryd)= 0.0220 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039063
k( 2) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0000000
k( 3) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500
k( 4) = ( -0.1250000 0.1250000 0.8750000), wk = 0.0000000
@ -146,7 +146,7 @@
k( 86) = ( -0.8750000 0.8750000 0.8750000), wk = 0.0000000
k( 87) = ( -0.7500000 0.7500000 0.0000000), wk = 0.0156250
k( 88) = ( -0.7500000 0.7500000 1.0000000), wk = 0.0000000
k( 89) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0039062
k( 89) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0039063
k( 90) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 91) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0312500
k( 92) = ( 0.0000000 -0.5000000 0.7500000), wk = 0.0000000
@ -187,7 +187,7 @@
Representation 1 1 modes - To be done
Representation 2 2 modes - To be done
PHONON : 0.06s CPU time
PHONON : 0.07s CPU time
Alpha used in Ewald sum = 0.7000
@ -209,7 +209,7 @@
iter # 4 total cpu time : 1.3 secs av.it.: 5.2
thresh= 0.718E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.198E-10
iter # 5 total cpu time : 1.5 secs av.it.: 5.1
iter # 5 total cpu time : 1.6 secs av.it.: 5.1
thresh= 0.445E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.637E-14
End of self-consistent calculation
@ -230,8 +230,8 @@
iter # 3 total cpu time : 3.4 secs av.it.: 5.7
thresh= 0.680E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.436E-09
iter # 4 total cpu time : 3.9 secs av.it.: 5.5
thresh= 0.209E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.265E-13
iter # 4 total cpu time : 4.0 secs av.it.: 5.5
thresh= 0.209E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.267E-13
End of self-consistent calculation
@ -248,28 +248,28 @@
q = ( 0.000000000 0.000000000 1.000000000 )
**************************************************************************
omega( 1) = 6.007536 [THz] = 200.391155 [cm-1]
omega( 2) = 6.007536 [THz] = 200.391155 [cm-1]
omega( 3) = 10.356698 [THz] = 345.464545 [cm-1]
omega( 1) = 6.007540 [THz] = 200.391301 [cm-1]
omega( 2) = 6.007540 [THz] = 200.391301 [cm-1]
omega( 3) = 10.356698 [THz] = 345.464562 [cm-1]
**************************************************************************
PHONON : 3.98s CPU time
PHONON : 4.00s CPU time
INITIALIZATION:
phq_setup : 0.00s CPU
phq_init : 0.04s CPU
phq_init : 0.05s CPU
phq_init : 0.04s CPU
init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg)
phq_init : 0.05s CPU
init_vloc : 0.01s CPU ( 2 calls, 0.005 s avg)
init_us_1 : 0.02s CPU
DYNAMICAL MATRIX:
dynmat0 : 0.02s CPU
phqscf : 3.88s CPU
phqscf : 3.89s CPU
dynmatrix : 0.02s CPU
phqscf : 3.88s CPU
solve_linter : 3.85s CPU ( 2 calls, 1.925 s avg)
phqscf : 3.89s CPU
solve_linter : 3.86s CPU ( 2 calls, 1.930 s avg)
drhodv : 0.03s CPU ( 2 calls, 0.015 s avg)
dynmat0 : 0.02s CPU
@ -278,41 +278,41 @@
dynmat_us : 0.02s CPU
phqscf : 3.88s CPU
solve_linter : 3.85s CPU ( 2 calls, 1.925 s avg)
phqscf : 3.89s CPU
solve_linter : 3.86s CPU ( 2 calls, 1.930 s avg)
solve_linter : 3.85s CPU ( 2 calls, 1.925 s avg)
dvqpsi_us : 0.41s CPU ( 177 calls, 0.002 s avg)
ortho : 0.03s CPU ( 767 calls, 0.000 s avg)
cgsolve : 2.36s CPU ( 767 calls, 0.003 s avg)
incdrhoscf : 0.49s CPU ( 767 calls, 0.001 s avg)
vpsifft : 0.23s CPU ( 590 calls, 0.000 s avg)
dv_of_drho : 0.03s CPU ( 13 calls, 0.002 s avg)
solve_linter : 3.86s CPU ( 2 calls, 1.930 s avg)
dvqpsi_us : 0.35s CPU ( 177 calls, 0.002 s avg)
ortho : 0.06s CPU ( 767 calls, 0.000 s avg)
cgsolve : 2.39s CPU ( 767 calls, 0.003 s avg)
incdrhoscf : 0.42s CPU ( 767 calls, 0.001 s avg)
vpsifft : 0.26s CPU ( 590 calls, 0.000 s avg)
dv_of_drho : 0.01s CPU ( 13 calls, 0.001 s avg)
mix_pot : 0.03s CPU ( 9 calls, 0.003 s avg)
symdvscf : 0.09s CPU ( 9 calls, 0.010 s avg)
dvqpsi_us : 0.41s CPU ( 177 calls, 0.002 s avg)
dvqpsi_us_on : 0.02s CPU ( 177 calls, 0.000 s avg)
dvqpsi_us : 0.35s CPU ( 177 calls, 0.002 s avg)
dvqpsi_us_on : 0.08s CPU ( 177 calls, 0.000 s avg)
cgsolve : 2.36s CPU ( 767 calls, 0.003 s avg)
ch_psi : 2.34s CPU ( 4299 calls, 0.001 s avg)
cgsolve : 2.39s CPU ( 767 calls, 0.003 s avg)
ch_psi : 2.28s CPU ( 4299 calls, 0.001 s avg)
ch_psi : 2.34s CPU ( 4299 calls, 0.001 s avg)
h_psiq : 2.23s CPU ( 4299 calls, 0.001 s avg)
ch_psi : 2.28s CPU ( 4299 calls, 0.001 s avg)
h_psiq : 2.18s CPU ( 4299 calls, 0.001 s avg)
last : 0.08s CPU ( 4299 calls, 0.000 s avg)
h_psiq : 2.23s CPU ( 4299 calls, 0.001 s avg)
firstfft : 1.06s CPU ( 6753 calls, 0.000 s avg)
secondfft : 0.93s CPU ( 6753 calls, 0.000 s avg)
add_vuspsi : 0.06s CPU ( 4299 calls, 0.000 s avg)
h_psiq : 2.18s CPU ( 4299 calls, 0.001 s avg)
firstfft : 1.07s CPU ( 6746 calls, 0.000 s avg)
secondfft : 0.92s CPU ( 6746 calls, 0.000 s avg)
add_vuspsi : 0.03s CPU ( 4299 calls, 0.000 s avg)
incdrhoscf : 0.49s CPU ( 767 calls, 0.001 s avg)
incdrhoscf : 0.42s CPU ( 767 calls, 0.001 s avg)
General routines
ccalbec : 0.09s CPU ( 10663 calls, 0.000 s avg)
cft3 : 0.03s CPU ( 41 calls, 0.001 s avg)
cft3s : 2.63s CPU ( 20275 calls, 0.000 s avg)
davcio : 0.15s CPU ( 3526 calls, 0.000 s avg)
write_rec : 0.00s CPU ( 9 calls, 0.000 s avg)
ccalbec : 0.10s CPU ( 10663 calls, 0.000 s avg)
cft3 : 0.01s CPU ( 41 calls, 0.000 s avg)
cft3s : 2.60s CPU ( 20261 calls, 0.000 s avg)
davcio : 0.17s CPU ( 3526 calls, 0.000 s avg)
write_rec : 0.02s CPU ( 9 calls, 0.002 s avg)

54
examples/example07/reference/al.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:41:50
Today is 10Nov2005 at 2:47: 8
Ultrasoft (Vanderbilt) Pseudopotentials
@ -91,7 +91,7 @@
starting charge 2.99794, renormalised to 3.00000
Starting wfc are atomic
total cpu time spent up to now is 0.15 secs
total cpu time spent up to now is 0.16 secs
Self-consistent Calculation
@ -105,7 +105,7 @@
Davidson diagonalization with overlap
ethr = 1.97E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.55 secs
total cpu time spent up to now is 0.56 secs
total energy = -4.18724871 ryd
estimated scf accuracy < 0.00584250 ryd
@ -114,7 +114,7 @@
Davidson diagonalization with overlap
ethr = 1.95E-04, avg # of iterations = 1.1
total cpu time spent up to now is 0.71 secs
total cpu time spent up to now is 0.72 secs
total energy = -4.18725321 ryd
estimated scf accuracy < 0.00045831 ryd
@ -123,7 +123,7 @@
Davidson diagonalization with overlap
ethr = 1.53E-05, avg # of iterations = 1.3
total cpu time spent up to now is 0.88 secs
total cpu time spent up to now is 0.89 secs
total energy = -4.18725619 ryd
estimated scf accuracy < 0.00000030 ryd
@ -270,39 +270,39 @@
PWSCF : 1.07s CPU time
init_run : 0.14s CPU
init_run : 0.15s CPU
electrons : 0.90s CPU
electrons : 0.90s CPU
c_bands : 0.74s CPU ( 5 calls, 0.148 s avg)
sum_band : 0.16s CPU ( 5 calls, 0.032 s avg)
c_bands : 0.72s CPU ( 5 calls, 0.144 s avg)
sum_band : 0.15s CPU ( 5 calls, 0.030 s avg)
v_of_rho : 0.00s CPU ( 5 calls, 0.000 s avg)
mix_rho : 0.00s CPU ( 5 calls, 0.000 s avg)
mix_rho : 0.01s CPU ( 5 calls, 0.002 s avg)
c_bands : 0.74s CPU ( 5 calls, 0.148 s avg)
init_us_2 : 0.01s CPU ( 319 calls, 0.000 s avg)
cegterg : 0.70s CPU ( 145 calls, 0.005 s avg)
c_bands : 0.72s CPU ( 5 calls, 0.144 s avg)
init_us_2 : 0.04s CPU ( 319 calls, 0.000 s avg)
cegterg : 0.69s CPU ( 145 calls, 0.005 s avg)
sum_band : 0.16s CPU ( 5 calls, 0.032 s avg)
sum_band : 0.15s CPU ( 5 calls, 0.030 s avg)
wfcrot : 0.09s CPU ( 29 calls, 0.003 s avg)
cegterg : 0.70s CPU ( 145 calls, 0.005 s avg)
h_psi : 0.58s CPU ( 384 calls, 0.002 s avg)
wfcrot : 0.10s CPU ( 29 calls, 0.003 s avg)
cegterg : 0.69s CPU ( 145 calls, 0.005 s avg)
h_psi : 0.63s CPU ( 384 calls, 0.002 s avg)
g_psi : 0.00s CPU ( 210 calls, 0.000 s avg)
overlap : 0.02s CPU ( 210 calls, 0.000 s avg)
cdiaghg : 0.08s CPU ( 355 calls, 0.000 s avg)
update : 0.03s CPU ( 210 calls, 0.000 s avg)
last : 0.02s CPU ( 145 calls, 0.000 s avg)
overlap : 0.03s CPU ( 210 calls, 0.000 s avg)
cdiaghg : 0.09s CPU ( 355 calls, 0.000 s avg)
update : 0.00s CPU ( 210 calls, 0.000 s avg)
last : 0.00s CPU ( 145 calls, 0.000 s avg)
h_psi : 0.58s CPU ( 384 calls, 0.002 s avg)
h_psi : 0.63s CPU ( 384 calls, 0.002 s avg)
init : 0.00s CPU ( 384 calls, 0.000 s avg)
firstfft : 0.24s CPU ( 2177 calls, 0.000 s avg)
secondfft : 0.26s CPU ( 2177 calls, 0.000 s avg)
add_vuspsi : 0.04s CPU ( 384 calls, 0.000 s avg)
firstfft : 0.25s CPU ( 2177 calls, 0.000 s avg)
secondfft : 0.32s CPU ( 2177 calls, 0.000 s avg)
add_vuspsi : 0.02s CPU ( 384 calls, 0.000 s avg)
General routines
ccalbec : 0.00s CPU ( 384 calls, 0.000 s avg)
cft3 : 0.00s CPU ( 21 calls, 0.000 s avg)
cft3s : 0.56s CPU ( 5224 calls, 0.000 s avg)
davcio : 0.02s CPU ( 464 calls, 0.000 s avg)
cft3 : 0.01s CPU ( 21 calls, 0.000 s avg)
cft3s : 0.59s CPU ( 5224 calls, 0.000 s avg)
davcio : 0.00s CPU ( 464 calls, 0.000 s avg)

76
examples/example08/reference/ni.dos.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:42:40
Today is 10Nov2005 at 2:47:59
Ultrasoft (Vanderbilt) Pseudopotentials
@ -221,7 +221,7 @@
The potential is recalculated from file ni.rho
Starting wfc are atomic + 2 random wfc
total cpu time spent up to now is 2.85 secs
total cpu time spent up to now is 2.94 secs
Band Structure Calculation
Davidson diagonalization with overlap
@ -234,9 +234,11 @@
WARNING: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged
ethr = 1.00E-10, avg # of iterations = 14.8
WARNING: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged
ethr = 1.00E-10, avg # of iterations = 14.7
total cpu time spent up to now is 8.88 secs
total cpu time spent up to now is 8.93 secs
End of band structure calculation
@ -385,7 +387,7 @@
k =-0.0833 0.7500-0.0833 band energies (ev):
10.2847 11.0218 13.8709 14.3112 14.7629 15.7954 29.6133 30.4522
10.2847 11.0218 13.8710 14.3112 14.7629 15.7954 29.6133 30.4522
k = 0.8333-0.1667 0.8333 band energies (ev):
@ -525,7 +527,7 @@
k =-0.3333-1.0000 0.0000 band energies (ev):
10.8517 11.2569 12.9664 14.1856 14.9211 21.0573 25.6200 26.3225
10.8517 11.2569 12.9664 14.1856 14.9212 21.0573 25.6200 26.3225
k =-0.5000-1.0000 0.0000 band energies (ev):
@ -576,7 +578,7 @@
k =-0.2500 0.4167-0.2500 band energies (ev):
9.2780 12.7782 13.4113 13.6166 14.9335 15.1165 28.2251 38.5885
9.2780 12.7782 13.4113 13.6166 14.9335 15.1165 28.2252 38.5885
k =-0.3333 0.5000-0.3333 band energies (ev):
@ -776,7 +778,7 @@
k = 0.8333-0.1667 1.0000 band energies (ev):
10.7671 11.4924 14.3871 15.2204 15.4589 17.6361 27.9030 29.7933
10.7671 11.4924 14.3871 15.2204 15.4589 17.6362 27.9030 29.7933
k = 0.7500-0.0833 0.9167 band energies (ev):
@ -826,45 +828,45 @@
Writing output data file ni.save
PWSCF : 10.87s CPU time
PWSCF : 10.84s CPU time
init_run : 2.75s CPU
electrons : 6.74s CPU
init_run : 2.84s CPU
electrons : 6.69s CPU
electrons : 6.74s CPU
c_bands : 6.03s CPU
sum_band : 1.21s CPU
electrons : 6.69s CPU
c_bands : 5.99s CPU
sum_band : 1.12s CPU
v_of_rho : 0.02s CPU
newd : 0.09s CPU
newd : 0.08s CPU
c_bands : 6.03s CPU
init_us_2 : 0.06s CPU ( 432 calls, 0.000 s avg)
cegterg : 5.99s CPU ( 153 calls, 0.039 s avg)
c_bands : 5.99s CPU
init_us_2 : 0.09s CPU ( 432 calls, 0.000 s avg)
cegterg : 5.91s CPU ( 155 calls, 0.038 s avg)
sum_band : 1.21s CPU
becsum : 0.00s CPU ( 144 calls, 0.000 s avg)
sum_band : 1.12s CPU
becsum : 0.01s CPU ( 144 calls, 0.000 s avg)
addusdens : 0.11s CPU
wfcrot : 0.43s CPU ( 144 calls, 0.003 s avg)
cegterg : 5.99s CPU ( 153 calls, 0.039 s avg)
h_psi : 3.94s CPU ( 2428 calls, 0.002 s avg)
g_psi : 0.07s CPU ( 2131 calls, 0.000 s avg)
overlap : 0.22s CPU ( 2131 calls, 0.000 s avg)
cdiaghg : 1.51s CPU ( 2275 calls, 0.001 s avg)
update : 0.26s CPU ( 2131 calls, 0.000 s avg)
last : 0.17s CPU ( 448 calls, 0.000 s avg)
cegterg : 5.91s CPU ( 155 calls, 0.038 s avg)
h_psi : 3.76s CPU ( 2416 calls, 0.002 s avg)
g_psi : 0.18s CPU ( 2117 calls, 0.000 s avg)
overlap : 0.22s CPU ( 2117 calls, 0.000 s avg)
cdiaghg : 1.25s CPU ( 2261 calls, 0.001 s avg)
update : 0.25s CPU ( 2117 calls, 0.000 s avg)
last : 0.21s CPU ( 450 calls, 0.000 s avg)
h_psi : 3.94s CPU ( 2428 calls, 0.002 s avg)
init : 0.02s CPU ( 2428 calls, 0.000 s avg)
firstfft : 1.74s CPU ( 11920 calls, 0.000 s avg)
secondfft : 1.60s CPU ( 11920 calls, 0.000 s avg)
add_vuspsi : 0.22s CPU ( 2428 calls, 0.000 s avg)
s_psi : 0.11s CPU ( 2428 calls, 0.000 s avg)
h_psi : 3.76s CPU ( 2416 calls, 0.002 s avg)
init : 0.02s CPU ( 2416 calls, 0.000 s avg)
firstfft : 1.51s CPU ( 11950 calls, 0.000 s avg)
secondfft : 1.65s CPU ( 11950 calls, 0.000 s avg)
add_vuspsi : 0.21s CPU ( 2416 calls, 0.000 s avg)
s_psi : 0.25s CPU ( 2416 calls, 0.000 s avg)
General routines
ccalbec : 0.17s CPU ( 2572 calls, 0.000 s avg)
cft3 : 0.02s CPU ( 12 calls, 0.002 s avg)
cft3s : 3.28s CPU ( 24996 calls, 0.000 s avg)
ccalbec : 0.18s CPU ( 2560 calls, 0.000 s avg)
cft3 : 0.03s CPU ( 12 calls, 0.003 s avg)
cft3s : 3.07s CPU ( 25056 calls, 0.000 s avg)
interpolate : 0.02s CPU ( 4 calls, 0.005 s avg)
davcio : 0.03s CPU ( 585 calls, 0.000 s avg)
davcio : 0.03s CPU ( 587 calls, 0.000 s avg)

1492
examples/example08/reference/ni.fs.bxsf Normal file
View File

File diff suppressed because it is too large Load Diff

2354
examples/example08/reference/ni.pdos.out
View File

File diff suppressed because it is too large Load Diff

224
examples/example08/reference/ni.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:42:22
Today is 10Nov2005 at 2:47:40
Ultrasoft (Vanderbilt) Pseudopotentials
@ -65,7 +65,7 @@
number of k points= 120 gaussian broad. (ryd)= 0.0200 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0039062
k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0039063
k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0117188
k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0117188
k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0117188
@ -97,7 +97,7 @@
k( 30) = ( 0.0625000 0.6875000 0.6875000), wk = 0.0117188
k( 31) = ( 0.0625000 0.6875000 0.8125000), wk = 0.0234375
k( 32) = ( 0.0625000 0.8125000 0.8125000), wk = 0.0117188
k( 33) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0039062
k( 33) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0039063
k( 34) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0117188
k( 35) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0117188
k( 36) = ( 0.1875000 0.1875000 0.5625000), wk = 0.0117188
@ -115,7 +115,7 @@
k( 48) = ( 0.1875000 0.5625000 0.5625000), wk = 0.0117188
k( 49) = ( 0.1875000 0.5625000 0.6875000), wk = 0.0234375
k( 50) = ( 0.1875000 0.6875000 0.6875000), wk = 0.0117188
k( 51) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0039062
k( 51) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0039063
k( 52) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0117188
k( 53) = ( 0.3125000 0.3125000 0.5625000), wk = 0.0117188
k( 54) = ( 0.3125000 0.3125000 0.6875000), wk = 0.0117188
@ -123,9 +123,9 @@
k( 56) = ( 0.3125000 0.4375000 0.5625000), wk = 0.0234375
k( 57) = ( 0.3125000 0.4375000 0.6875000), wk = 0.0234375
k( 58) = ( 0.3125000 0.5625000 0.5625000), wk = 0.0117188
k( 59) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0039062
k( 59) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0039063
k( 60) = ( 0.4375000 0.4375000 0.5625000), wk = 0.0117188
k( 61) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0039062
k( 61) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0039063
k( 62) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0117188
k( 63) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0117188
k( 64) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0117188
@ -157,7 +157,7 @@
k( 90) = ( 0.0625000 0.6875000 0.6875000), wk = 0.0117188
k( 91) = ( 0.0625000 0.6875000 0.8125000), wk = 0.0234375
k( 92) = ( 0.0625000 0.8125000 0.8125000), wk = 0.0117188
k( 93) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0039062
k( 93) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0039063
k( 94) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0117188
k( 95) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0117188
k( 96) = ( 0.1875000 0.1875000 0.5625000), wk = 0.0117188
@ -175,7 +175,7 @@
k( 108) = ( 0.1875000 0.5625000 0.5625000), wk = 0.0117188
k( 109) = ( 0.1875000 0.5625000 0.6875000), wk = 0.0234375
k( 110) = ( 0.1875000 0.6875000 0.6875000), wk = 0.0117188
k( 111) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0039062
k( 111) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0039063
k( 112) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0117188
k( 113) = ( 0.3125000 0.3125000 0.5625000), wk = 0.0117188
k( 114) = ( 0.3125000 0.3125000 0.6875000), wk = 0.0117188
@ -183,7 +183,7 @@
k( 116) = ( 0.3125000 0.4375000 0.5625000), wk = 0.0234375
k( 117) = ( 0.3125000 0.4375000 0.6875000), wk = 0.0234375
k( 118) = ( 0.3125000 0.5625000 0.5625000), wk = 0.0117188
k( 119) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0039062
k( 119) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0039063
k( 120) = ( 0.4375000 0.4375000 0.5625000), wk = 0.0117188
G cutoff = 306.3252 ( 5601 G-vectors) FFT grid: ( 25, 25, 25)
@ -199,7 +199,7 @@
starting charge 9.99966, renormalised to 10.00000
Starting wfc are atomic + 3 random wfc
total cpu time spent up to now is 2.16 secs
total cpu time spent up to now is 2.15 secs
Self-consistent Calculation
@ -207,10 +207,10 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
total cpu time spent up to now is 4.69 secs
total cpu time spent up to now is 4.73 secs
total energy = -85.35017170 ryd
estimated scf accuracy < 0.91631934 ryd
total energy = -85.35016075 ryd
estimated scf accuracy < 0.91633388 ryd
total magnetization = 1.85 Bohr mag/cell
absolute magnetization = 1.87 Bohr mag/cell
@ -219,10 +219,10 @@
Davidson diagonalization with overlap
ethr = 9.16E-03, avg # of iterations = 1.0
total cpu time spent up to now is 6.23 secs
total cpu time spent up to now is 6.34 secs
total energy = -85.53049253 ryd
estimated scf accuracy < 0.92737930 ryd
total energy = -85.53048401 ryd
estimated scf accuracy < 0.92743026 ryd
total magnetization = 0.67 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
@ -231,79 +231,79 @@
Davidson diagonalization with overlap
ethr = 9.16E-03, avg # of iterations = 1.0
total cpu time spent up to now is 7.79 secs
total cpu time spent up to now is 7.93 secs
total energy = -85.71084167 ryd
estimated scf accuracy < 0.04318106 ryd
total energy = -85.71084235 ryd
estimated scf accuracy < 0.04318003 ryd
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.10 Bohr mag/cell
iteration # 4 ecut= 24.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 4.32E-04, avg # of iterations = 1.0
ethr = 4.32E-04, avg # of iterations = 1.1
total cpu time spent up to now is 9.35 secs
total cpu time spent up to now is 9.54 secs
total energy = -85.72197394 ryd
estimated scf accuracy < 0.00122624 ryd
total energy = -85.72197389 ryd
estimated scf accuracy < 0.00122678 ryd
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.74 Bohr mag/cell
iteration # 5 ecut= 24.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.23E-05, avg # of iterations = 1.4
ethr = 1.23E-05, avg # of iterations = 1.3
total cpu time spent up to now is 10.96 secs
total cpu time spent up to now is 11.20 secs
total energy = -85.72231484 ryd
estimated scf accuracy < 0.00034535 ryd
total energy = -85.72231522 ryd
estimated scf accuracy < 0.00034526 ryd
total magnetization = 0.59 Bohr mag/cell
absolute magnetization = 0.69 Bohr mag/cell
iteration # 6 ecut= 24.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 3.45E-06, avg # of iterations = 1.3
ethr = 3.45E-06, avg # of iterations = 1.4
total cpu time spent up to now is 12.56 secs
total cpu time spent up to now is 12.85 secs
total energy = -85.72248622 ryd
estimated scf accuracy < 0.00003699 ryd
total energy = -85.72248635 ryd
estimated scf accuracy < 0.00003630 ryd
total magnetization = 0.58 Bohr mag/cell
absolute magnetization = 0.65 Bohr mag/cell
iteration # 7 ecut= 24.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 3.70E-07, avg # of iterations = 1.0
ethr = 3.63E-07, avg # of iterations = 1.0
total cpu time spent up to now is 14.16 secs
total cpu time spent up to now is 14.45 secs
total energy = -85.72248992 ryd
estimated scf accuracy < 0.00000333 ryd
total energy = -85.72248994 ryd
estimated scf accuracy < 0.00000329 ryd
total magnetization = 0.58 Bohr mag/cell
absolute magnetization = 0.65 Bohr mag/cell
iteration # 8 ecut= 24.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 3.33E-08, avg # of iterations = 1.0
ethr = 3.29E-08, avg # of iterations = 1.0
total cpu time spent up to now is 15.73 secs
total cpu time spent up to now is 16.05 secs
total energy = -85.72249123 ryd
estimated scf accuracy < 0.00000097 ryd
total energy = -85.72249124 ryd
estimated scf accuracy < 0.00000096 ryd
total magnetization = 0.58 Bohr mag/cell
absolute magnetization = 0.65 Bohr mag/cell
iteration # 9 ecut= 24.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 9.66E-09, avg # of iterations = 1.0
ethr = 9.55E-09, avg # of iterations = 1.0
total cpu time spent up to now is 17.27 secs
total cpu time spent up to now is 17.69 secs
End of self-consistent calculation
@ -318,7 +318,7 @@
k = 0.0625 0.0625 0.1875 ( 137 PWs) bands (ev):
6.3391 12.4941 12.8363 12.8412 13.8267 14.0340 38.2936 40.8117
41.8236
41.8235
k = 0.0625 0.0625 0.3125 ( 136 PWs) bands (ev):
@ -337,12 +337,12 @@
k = 0.0625 0.0625 0.6875 ( 131 PWs) bands (ev):
10.1167 11.1348 13.7247 14.1931 14.6630 14.9103 31.2036 31.8426
10.1167 11.1348 13.7247 14.1931 14.6630 14.9104 31.2036 31.8426
33.0620
k = 0.0625 0.0625 0.8125 ( 131 PWs) bands (ev):
10.2638 10.8828 14.3319 14.5328 14.7988 16.3748 28.0534 30.5461
10.2638 10.8828 14.3319 14.5329 14.7988 16.3748 28.0534 30.5461
31.8087
k = 0.0625 0.0625 0.9375 ( 131 PWs) bands (ev):
@ -387,7 +387,7 @@
k = 0.0625 0.3125 0.3125 ( 140 PWs) bands (ev):
8.2768 12.1321 12.9066 13.1710 13.6343 14.4854 32.1374 35.0426
8.2768 12.1321 12.9067 13.1710 13.6343 14.4854 32.1374 35.0426
43.2098
k = 0.0625 0.3125 0.4375 ( 140 PWs) bands (ev):
@ -397,7 +397,7 @@
k = 0.0625 0.3125 0.5625 ( 138 PWs) bands (ev):
10.2214 11.7375 12.4840 13.6348 14.0805 15.5990 28.6803 31.6641
10.2214 11.7375 12.4840 13.6349 14.0805 15.5990 28.6803 31.6641
36.3667
k = 0.0625 0.3125 0.6875 ( 133 PWs) bands (ev):
@ -422,12 +422,12 @@
k = 0.0625 0.4375 0.5625 ( 137 PWs) bands (ev):
10.7530 11.9717 12.2594 13.5025 14.0304 16.4892 26.8152 30.0156
10.7530 11.9717 12.2595 13.5025 14.0304 16.4892 26.8153 30.0156
37.3168
k = 0.0625 0.4375 0.6875 ( 133 PWs) bands (ev):
11.2449 11.7948 12.0503 13.7586 14.3643 17.9339 25.5048 28.9113
11.2449 11.7949 12.0503 13.7586 14.3643 17.9339 25.5048 28.9113
33.4082
k = 0.0625 0.4375 0.8125 ( 134 PWs) bands (ev):
@ -457,7 +457,7 @@
k = 0.0625 0.6875 0.6875 ( 133 PWs) bands (ev):
11.1871 11.4834 12.6291 13.8743 14.5154 20.9386 22.5124 26.9686
11.1872 11.4834 12.6291 13.8743 14.5154 20.9386 22.5124 26.9686
34.7732
k = 0.0625 0.6875 0.8125 ( 133 PWs) bands (ev):
@ -502,7 +502,7 @@
k = 0.1875 0.3125 0.3125 ( 141 PWs) bands (ev):
8.5586 12.2712 12.9020 12.9801 13.9475 14.3827 29.6695 37.9514
8.5586 12.2712 12.9020 12.9802 13.9475 14.3827 29.6695 37.9514
41.7136
k = 0.1875 0.3125 0.4375 ( 140 PWs) bands (ev):
@ -592,40 +592,40 @@
k = 0.3125 0.4375 0.6875 ( 134 PWs) bands (ev):
10.6207 12.1884 12.9091 13.1235 14.7087 17.7232 21.8910 34.0193
10.6207 12.1884 12.9091 13.1235 14.7088 17.7232 21.8910 34.0193
35.8121
k = 0.3125 0.5625 0.5625 ( 131 PWs) bands (ev):
10.3873 12.4130 12.9286 13.2781 14.6635 16.9660 21.7838 35.0552
10.3873 12.4131 12.9286 13.2781 14.6635 16.9660 21.7838 35.0552
39.0778
k = 0.4375 0.4375 0.4375 ( 135 PWs) bands (ev):
9.9678 12.7086 12.7086 14.3520 14.6901 14.6901 22.5010 38.4629
9.9678 12.7087 12.7087 14.3520 14.6902 14.6902 22.5010 38.4630
41.4623
k = 0.4375 0.4375 0.5625 ( 135 PWs) bands (ev):
10.1168 12.6121 12.7519 13.9394 14.7574 15.8141 21.6823 37.6854
40.1884
10.1168 12.6121 12.7519 13.9394 14.7575 15.8141 21.6823 37.6854
40.1839
------ SPIN DOWN ----------
k = 0.0625 0.0625 0.0625 ( 137 PWs) bands (ev):
5.9423 13.2921 13.3813 13.3813 14.5692 14.5692 39.4761 42.4459
5.9423 13.2921 13.3812 13.3812 14.5692 14.5692 39.4761 42.4459
44.0460
k = 0.0625 0.0625 0.1875 ( 137 PWs) bands (ev):
6.3697 13.1356 13.4961 13.5009 14.4211 14.6389 38.3638 40.8367
6.3697 13.1356 13.4961 13.5009 14.4211 14.6389 38.3638 40.8366
41.9155
k = 0.0625 0.0625 0.3125 ( 136 PWs) bands (ev):
7.1915 12.8348 13.7098 13.7344 14.1984 14.7682 36.7189 39.4226
7.1915 12.8348 13.7098 13.7344 14.1984 14.7681 36.7189 39.4226
39.4236
k = 0.0625 0.0625 0.4375 ( 135 PWs) bands (ev):
@ -640,7 +640,7 @@
k = 0.0625 0.0625 0.6875 ( 131 PWs) bands (ev):
10.3521 11.6974 14.1956 14.8776 15.3167 15.4386 31.3481 31.9674
10.3521 11.6974 14.1956 14.8775 15.3167 15.4386 31.3481 31.9674
33.1433
k = 0.0625 0.0625 0.8125 ( 131 PWs) bands (ev):
@ -660,7 +660,7 @@
k = 0.0625 0.1875 0.3125 ( 138 PWs) bands (ev):
7.5824 12.8181 13.6115 13.7457 14.2817 14.8370 34.3990 37.2091
7.5824 12.8180 13.6115 13.7457 14.2817 14.8370 34.3990 37.2091
41.9622
k = 0.0625 0.1875 0.4375 ( 138 PWs) bands (ev):
@ -680,7 +680,7 @@
k = 0.0625 0.1875 0.8125 ( 131 PWs) bands (ev):
10.8470 11.5708 14.1052 15.0472 15.4725 17.6744 28.2750 28.8399
10.8470 11.5708 14.1052 15.0471 15.4725 17.6744 28.2750 28.8399
31.2560
k = 0.0625 0.1875 0.9375 ( 129 PWs) bands (ev):
@ -691,7 +691,7 @@
k = 0.0625 0.3125 0.3125 ( 140 PWs) bands (ev):
8.3258 12.7276 13.5160 13.8281 14.2360 15.1256 32.2986 35.1572
43.2296
43.2295
k = 0.0625 0.3125 0.4375 ( 140 PWs) bands (ev):
@ -705,7 +705,7 @@
k = 0.0625 0.3125 0.6875 ( 133 PWs) bands (ev):
11.1006 12.0396 12.9849 14.5707 15.1200 17.2533 27.5554 30.5250
11.1006 12.0396 12.9849 14.5707 15.1199 17.2533 27.5554 30.5250
32.6756
k = 0.0625 0.3125 0.8125 ( 130 PWs) bands (ev):
@ -735,7 +735,7 @@
k = 0.0625 0.4375 0.8125 ( 134 PWs) bands (ev):
11.6824 12.1943 12.6586 14.4980 15.4020 20.2287 24.7451 28.2784
11.6824 12.1943 12.6585 14.4980 15.4020 20.2287 24.7451 28.2784
30.0315
k = 0.0625 0.4375 0.9375 ( 134 PWs) bands (ev):
@ -746,7 +746,7 @@
k = 0.0625 0.5625 0.5625 ( 135 PWs) bands (ev):
11.4810 12.4761 12.7212 14.0913 14.8614 18.1025 25.4359 28.8678
38.0323
38.0322
k = 0.0625 0.5625 0.6875 ( 132 PWs) bands (ev):
@ -770,7 +770,7 @@
k = 0.0625 0.8125 0.8125 ( 131 PWs) bands (ev):
11.0470 11.5630 14.0917 14.9630 15.5127 20.0408 25.4560 26.4957
11.0470 11.5630 14.0916 14.9630 15.5127 20.0408 25.4560 26.4957
32.4994
k = 0.1875 0.1875 0.1875 ( 138 PWs) bands (ev):
@ -800,7 +800,7 @@
k = 0.1875 0.1875 0.8125 ( 133 PWs) bands (ev):
11.0538 11.6848 13.7766 14.7126 15.5427 18.3300 26.2109 28.8325
11.0538 11.6848 13.7766 14.7126 15.5426 18.3300 26.2109 28.8325
33.1073
k = 0.1875 0.3125 0.3125 ( 141 PWs) bands (ev):
@ -835,7 +835,7 @@
k = 0.1875 0.4375 0.5625 ( 135 PWs) bands (ev):
10.8224 12.7641 13.0578 13.7686 15.0620 16.8857 24.7370 33.2046
10.8224 12.7641 13.0578 13.7686 15.0619 16.8857 24.7370 33.2046
37.6630
k = 0.1875 0.4375 0.6875 ( 135 PWs) bands (ev):
@ -870,12 +870,12 @@
k = 0.3125 0.3125 0.4375 ( 141 PWs) bands (ev):
9.8552 13.1174 13.3542 13.4866 15.2037 15.2453 25.9370 38.4694
9.8552 13.1174 13.3542 13.4865 15.2037 15.2453 25.9370 38.4694
39.7589
k = 0.3125 0.3125 0.5625 ( 140 PWs) bands (ev):
10.5226 12.8612 13.2889 13.6235 15.4373 16.1482 24.4684 36.5716
10.5226 12.8612 13.2889 13.6235 15.4373 16.1482 24.4684 36.5715
37.8452
k = 0.3125 0.3125 0.6875 ( 134 PWs) bands (ev):
@ -886,7 +886,7 @@
k = 0.3125 0.4375 0.4375 ( 140 PWs) bands (ev):
10.2350 13.2794 13.3998 13.5903 15.1562 15.6918 24.2582 37.5280
40.3445
40.3444
k = 0.3125 0.4375 0.5625 ( 136 PWs) bands (ev):
@ -910,20 +910,20 @@
k = 0.4375 0.4375 0.5625 ( 135 PWs) bands (ev):
10.5165 13.1824 13.3421 14.2984 15.4552 16.1783 22.0668 37.6875
40.2867
10.5165 13.1824 13.3421 14.2984 15.4552 16.1783 22.0668 37.6876
40.2851
the Fermi energy is 15.2876 ev
! total energy = -85.72249138 ryd
estimated scf accuracy < 2.9E-09 ryd
estimated scf accuracy < 2.7E-09 ryd
band energy sum = 9.39628851 ryd
one-electron contribution = 0.28989308 ryd
hartree contribution = 14.34995128 ryd
xc contribution = -29.60816998 ryd
band energy sum = 9.39628894 ryd
one-electron contribution = 0.28989305 ryd
hartree contribution = 14.34995131 ryd
xc contribution = -29.60817001 ryd
ewald contribution = -70.75404435 ryd
correction for metals = -0.00012140 ryd
correction for metals = -0.00012138 ryd
total magnetization = 0.58 Bohr mag/cell
absolute magnetization = 0.65 Bohr mag/cell
@ -932,46 +932,46 @@
Writing output data file ni.save
PWSCF : 17.35s CPU time
PWSCF : 17.77s CPU time
init_run : 2.06s CPU
electrons : 15.12s CPU
init_run : 2.05s CPU
electrons : 15.55s CPU
electrons : 15.12s CPU
c_bands : 10.29s CPU ( 9 calls, 1.143 s avg)
sum_band : 3.59s CPU ( 9 calls, 0.399 s avg)
v_of_rho : 0.19s CPU ( 10 calls, 0.019 s avg)
newd : 0.88s CPU ( 10 calls, 0.088 s avg)
electrons : 15.55s CPU
c_bands : 10.26s CPU ( 9 calls, 1.140 s avg)
sum_band : 3.94s CPU ( 9 calls, 0.438 s avg)
v_of_rho : 0.20s CPU ( 10 calls, 0.020 s avg)
newd : 0.93s CPU ( 10 calls, 0.093 s avg)
mix_rho : 0.05s CPU ( 9 calls, 0.006 s avg)
c_bands : 10.29s CPU ( 9 calls, 1.143 s avg)
init_us_2 : 0.41s CPU ( 2280 calls, 0.000 s avg)
cegterg : 9.74s CPU ( 1080 calls, 0.009 s avg)
c_bands : 10.26s CPU ( 9 calls, 1.140 s avg)
init_us_2 : 0.49s CPU ( 2280 calls, 0.000 s avg)
cegterg : 9.70s CPU ( 1080 calls, 0.009 s avg)
sum_band : 3.59s CPU ( 9 calls, 0.399 s avg)
becsum : 0.07s CPU ( 1080 calls, 0.000 s avg)
addusdens : 0.97s CPU ( 9 calls, 0.108 s avg)
sum_band : 3.94s CPU ( 9 calls, 0.438 s avg)
becsum : 0.01s CPU ( 1080 calls, 0.000 s avg)
addusdens : 1.00s CPU ( 9 calls, 0.111 s avg)
wfcrot : 0.42s CPU ( 120 calls, 0.004 s avg)
cegterg : 9.74s CPU ( 1080 calls, 0.009 s avg)
h_psi : 6.87s CPU ( 2741 calls, 0.003 s avg)
g_psi : 0.14s CPU ( 1541 calls, 0.000 s avg)
overlap : 0.24s CPU ( 1541 calls, 0.000 s avg)
cdiaghg : 1.37s CPU ( 2621 calls, 0.001 s avg)
update : 0.30s CPU ( 1541 calls, 0.000 s avg)
last : 0.14s CPU ( 1080 calls, 0.000 s avg)
wfcrot : 0.38s CPU ( 120 calls, 0.003 s avg)
cegterg : 9.70s CPU ( 1080 calls, 0.009 s avg)
h_psi : 6.97s CPU ( 2748 calls, 0.003 s avg)
g_psi : 0.10s CPU ( 1548 calls, 0.000 s avg)
overlap : 0.18s CPU ( 1548 calls, 0.000 s avg)
cdiaghg : 1.18s CPU ( 2628 calls, 0.000 s avg)
update : 0.24s CPU ( 1548 calls, 0.000 s avg)
last : 0.20s CPU ( 1080 calls, 0.000 s avg)
h_psi : 6.87s CPU ( 2741 calls, 0.003 s avg)
init : 0.02s CPU ( 2741 calls, 0.000 s avg)
firstfft : 2.88s CPU ( 21948 calls, 0.000 s avg)
secondfft : 2.96s CPU ( 21948 calls, 0.000 s avg)
add_vuspsi : 0.41s CPU ( 2741 calls, 0.000 s avg)
s_psi : 0.32s CPU ( 2741 calls, 0.000 s avg)
h_psi : 6.97s CPU ( 2748 calls, 0.003 s avg)
init : 0.04s CPU ( 2748 calls, 0.000 s avg)
firstfft : 3.04s CPU ( 21958 calls, 0.000 s avg)
secondfft : 2.97s CPU ( 21958 calls, 0.000 s avg)
add_vuspsi : 0.28s CPU ( 2748 calls, 0.000 s avg)
s_psi : 0.38s CPU ( 2748 calls, 0.000 s avg)
General routines
ccalbec : 0.44s CPU ( 3821 calls, 0.000 s avg)
cft3 : 0.44s CPU ( 136 calls, 0.003 s avg)
cft3s : 6.70s CPU ( 53654 calls, 0.000 s avg)
interpolate : 0.16s CPU ( 38 calls, 0.004 s avg)
davcio : 0.16s CPU ( 3360 calls, 0.000 s avg)
ccalbec : 0.31s CPU ( 3828 calls, 0.000 s avg)
cft3 : 0.56s CPU ( 136 calls, 0.004 s avg)
cft3s : 6.85s CPU ( 53674 calls, 0.000 s avg)
interpolate : 0.21s CPU ( 38 calls, 0.006 s avg)
davcio : 0.14s CPU ( 3360 calls, 0.000 s avg)

95
examples/example09/reference/dynmat.out Normal file
View File

@ -0,0 +1,95 @@
diagonalizing the dynamical matrix ...
q = 0.0000 0.0000 0.0000
**************************************************************************
omega( 1) = -0.000002 [THz] = -0.000052 [cm-1]
( -0.008259 0.000000 0.044550 0.000000 0.032339 0.000000 )
( 0.400791 0.000000 0.040964 0.000000 -0.373125 0.000000 )
( 0.254719 0.000000 0.187036 0.000000 0.437804 0.000000 )
( -0.271238 0.000000 0.048136 0.000000 0.298904 0.000000 )
( -0.417310 0.000000 -0.097936 0.000000 -0.234225 0.000000 )
omega( 2) = 0.000000 [THz] = -0.000009 [cm-1]
( -0.051043 0.000000 0.079714 0.000000 0.039435 0.000000 )
( 0.148315 0.000000 -0.303559 0.000000 0.223351 0.000000 )
( -0.484889 0.000000 0.329645 0.000000 -0.144481 0.000000 )
( 0.382804 0.000000 0.462987 0.000000 -0.011138 0.000000 )
( -0.250400 0.000000 -0.170217 0.000000 0.090008 0.000000 )
omega( 3) = 0.000000 [THz] = 0.000008 [cm-1]
( 0.135399 0.000000 0.066182 0.000000 -0.243757 0.000000 )
( 0.306708 0.000000 0.087880 0.000000 -0.436764 0.000000 )
( -0.054597 0.000000 0.449186 0.000000 -0.050750 0.000000 )
( 0.325396 0.000000 0.044484 0.000000 -0.455451 0.000000 )
( -0.035910 0.000000 -0.316822 0.000000 -0.032062 0.000000 )
omega( 4) = 0.000000 [THz] = 0.000013 [cm-1]
( -0.355032 0.000000 -0.091423 0.000000 -0.197856 0.000000 )
( -0.281472 0.000000 0.010351 0.000000 -0.373191 0.000000 )
( -0.299640 0.000000 0.028519 0.000000 -0.022521 0.000000 )
( -0.410425 0.000000 -0.193198 0.000000 -0.244238 0.000000 )
( -0.428592 0.000000 -0.211366 0.000000 -0.151474 0.000000 )
omega( 5) = 0.000001 [THz] = 0.000020 [cm-1]
( 0.050545 0.000000 -0.233102 0.000000 0.036199 0.000000 )
( 0.364881 0.000000 -0.419873 0.000000 -0.091365 0.000000 )
( -0.196159 0.000000 0.141167 0.000000 0.163764 0.000000 )
( 0.297250 0.000000 -0.046331 0.000000 -0.023734 0.000000 )
( -0.263790 0.000000 -0.607371 0.000000 0.096133 0.000000 )
omega( 6) = 0.000001 [THz] = 0.000040 [cm-1]
( -0.018788 0.000000 0.025063 0.000000 0.060451 0.000000 )
( -0.152476 0.000000 0.392195 0.000000 -0.172993 0.000000 )
( -0.084558 0.000000 0.324277 0.000000 0.293895 0.000000 )
( 0.046981 0.000000 -0.342068 0.000000 -0.372450 0.000000 )
( 0.114899 0.000000 -0.274150 0.000000 0.493352 0.000000 )
omega( 7) = 22.213851 [THz] = 740.979231 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.353553 0.000000 -0.353553 0.000000 0.000000 0.000000 )
( -0.353553 0.000000 0.353553 0.000000 0.000000 0.000000 )
( -0.353553 0.000000 -0.353553 0.000000 0.000000 0.000000 )
( 0.353553 0.000000 0.353553 0.000000 0.000000 0.000000 )
omega( 8) = 22.213851 [THz] = 740.979231 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.204124 0.000000 0.204124 0.000000 -0.408248 0.000000 )
( -0.204124 0.000000 -0.204124 0.000000 -0.408248 0.000000 )
( -0.204124 0.000000 0.204124 0.000000 0.408248 0.000000 )
( 0.204124 0.000000 -0.204124 0.000000 0.408248 0.000000 )
omega( 9) = 27.100876 [THz] = 903.993931 [cm-1]
( 0.054686 0.000000 -0.006545 0.000000 0.006340 0.000000 )
( -0.381755 0.000000 0.291846 0.000000 0.150097 0.000000 )
( -0.432923 0.000000 0.240678 0.000000 -0.238425 0.000000 )
( -0.328934 0.000000 -0.200665 0.000000 0.202918 0.000000 )
( -0.380102 0.000000 -0.149497 0.000000 -0.291246 0.000000 )
omega(10) = 27.100876 [THz] = 903.993931 [cm-1]
( 0.009071 0.000000 0.035452 0.000000 -0.041647 0.000000 )
( -0.088189 0.000000 -0.378398 0.000000 0.469765 0.000000 )
( 0.247923 0.000000 -0.042285 0.000000 0.110442 0.000000 )
( -0.374302 0.000000 -0.115496 0.000000 0.183652 0.000000 )
( -0.038189 0.000000 -0.451609 0.000000 0.396554 0.000000 )
omega(11) = 27.100876 [THz] = 903.993931 [cm-1]
( -0.000862 0.000000 -0.042118 0.000000 -0.036040 0.000000 )
( -0.309382 0.000000 0.144472 0.000000 0.077612 0.000000 )
( -0.018518 0.000000 0.435336 0.000000 0.424486 0.000000 )
( 0.030532 0.000000 0.442296 0.000000 0.417525 0.000000 )
( 0.321396 0.000000 0.151432 0.000000 0.084572 0.000000 )
omega(12) = 75.531637 [THz] = 2519.480963 [cm-1]
( -0.028493 0.000000 0.015466 0.000000 0.026332 0.000000 )
( -0.088896 0.000000 -0.092870 0.000000 -0.093852 0.000000 )
( 0.273187 0.000000 0.269213 0.000000 -0.272992 0.000000 )
( 0.123770 0.000000 -0.122592 0.000000 0.118813 0.000000 )
( 0.485852 0.000000 -0.484675 0.000000 -0.485657 0.000000 )
omega(13) = 75.531637 [THz] = 2519.480963 [cm-1]
( 0.014161 0.000000 0.038599 0.000000 -0.007348 0.000000 )
( -0.313510 0.000000 -0.315719 0.000000 -0.311565 0.000000 )
( -0.414544 0.000000 -0.416753 0.000000 0.413928 0.000000 )
( 0.217260 0.000000 -0.222030 0.000000 0.219204 0.000000 )
( 0.116226 0.000000 -0.120996 0.000000 -0.116842 0.000000 )
omega(14) = 75.531637 [THz] = 2519.480963 [cm-1]
( 0.027056 0.000000 -0.003915 0.000000 0.031577 0.000000 )
( -0.378646 0.000000 -0.375846 0.000000 -0.379055 0.000000 )
( 0.055553 0.000000 0.058354 0.000000 -0.060854 0.000000 )
( -0.432485 0.000000 0.430393 0.000000 -0.432894 0.000000 )
( 0.001715 0.000000 -0.003807 0.000000 -0.007016 0.000000 )
omega(15) = 82.476400 [THz] = 2751.134860 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( -0.288675 0.000000 -0.288675 0.000000 -0.288675 0.000000 )
( 0.288675 0.000000 0.288675 0.000000 -0.288675 0.000000 )
( 0.288675 0.000000 -0.288675 0.000000 0.288675 0.000000 )
( -0.288675 0.000000 0.288675 0.000000 0.288675 0.000000 )
**************************************************************************

44
examples/example09/reference/sih4.nm.out
View File

@ -1,6 +1,6 @@
Program PHCG v.3.0 starts ...
Today is 17Oct2005 at 2:44:55
Today is 10Nov2005 at 2:50:18
Reading file sih4.save ... only dimensions
read complete
@ -26,9 +26,9 @@ H 0.128530744 -0.128530744 -0.128530744
dielectric constant polarizability (A^3)
4.871117 0.000000 0.000000 0.197203E+02 0.694238E-12 -0.223400E-13
0.000000 4.871117 0.000000 0.686886E-12 0.197203E+02 0.289912E-11
0.000000 0.000000 4.871117 -0.240368E-13 0.290364E-11 0.197203E+02
4.871117 0.000000 0.000000 0.197203E+02 0.689148E-12 0.203605E-13
0.000000 4.871117 0.000000 0.680664E-12 0.197203E+02 0.296274E-11
0.000000 0.000000 4.871117 0.282785E-13 0.294097E-11 0.197203E+02
z*( 1) -0.4485 0.0000 0.0000
0.0000 -0.4485 0.0000
@ -76,9 +76,9 @@ H 0.128530744 -0.128530744 -0.128530744
omega( 1) =-15.334342 [THz] =-511.501959 [cm-1]
omega( 2) =-15.334342 [THz] =-511.501959 [cm-1]
omega( 3) =-15.334342 [THz] =-511.501959 [cm-1]
omega( 4) = -0.000001 [THz] = -0.000019 [cm-1]
omega( 5) = 0.000000 [THz] = -0.000012 [cm-1]
omega( 6) = 0.000000 [THz] = 0.000007 [cm-1]
omega( 4) = -0.000001 [THz] = -0.000037 [cm-1]
omega( 5) = -0.000001 [THz] = -0.000018 [cm-1]
omega( 6) = 0.000000 [THz] = 0.000008 [cm-1]
omega( 7) = 22.213340 [THz] = 740.962139 [cm-1]
omega( 8) = 22.213340 [THz] = 740.962139 [cm-1]
omega( 9) = 27.100889 [THz] = 903.994331 [cm-1]
@ -90,33 +90,33 @@ H 0.128530744 -0.128530744 -0.128530744
omega( 15) = 82.475347 [THz] =2751.099593 [cm-1]
**************************************************************************
phcg : 1.80s CPU time
phcg : 1.75s CPU time
cg_readin : 0.02s CPU
init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg)
cft3 : 0.38s CPU ( 230 calls, 0.002 s avg)
cft3 : 0.36s CPU ( 230 calls, 0.002 s avg)
cg_setup : 0.04s CPU
init_us_1 : 0.04s CPU
davcio : 0.00s CPU
init_us_2 : 0.00s CPU
dvpsi_e : 0.15s CPU ( 3 calls, 0.050 s avg)
stres_us31 : 0.00s CPU ( 3 calls, 0.000 s avg)
dvpsi_e : 0.16s CPU ( 3 calls, 0.053 s avg)
stres_us31 : 0.01s CPU ( 3 calls, 0.003 s avg)
stres_us32 : 0.00s CPU ( 3 calls, 0.000 s avg)
stres_us33 : 0.00s CPU ( 3 calls, 0.000 s avg)
stres_us34 : 0.00s CPU ( 3 calls, 0.000 s avg)
pw_gemm : 0.01s CPU ( 318 calls, 0.000 s avg)
cgsolve : 1.37s CPU ( 9 calls, 0.152 s avg)
h_h : 0.12s CPU ( 45 calls, 0.003 s avg)
vloc_psi : 0.60s CPU ( 186 calls, 0.003 s avg)
pw_gemm : 0.00s CPU ( 318 calls, 0.000 s avg)
cgsolve : 1.35s CPU ( 9 calls, 0.150 s avg)
h_h : 0.14s CPU ( 45 calls, 0.003 s avg)
vloc_psi : 0.59s CPU ( 186 calls, 0.003 s avg)
cft3s : 0.89s CPU ( 1266 calls, 0.001 s avg)
add_vuspsi : 0.00s CPU ( 132 calls, 0.000 s avg)
solve_e : 0.65s CPU
a_h : 1.22s CPU ( 87 calls, 0.014 s avg)
dgradcorr : 0.00s CPU ( 87 calls, 0.000 s avg)
dielec : 0.04s CPU
dvpsi_kb : 0.33s CPU ( 54 calls, 0.006 s avg)
solve_ph : 0.90s CPU
solve_e : 0.62s CPU
a_h : 1.19s CPU ( 87 calls, 0.014 s avg)
dgradcorr : 0.01s CPU ( 87 calls, 0.000 s avg)
dielec : 0.03s CPU
dvpsi_kb : 0.30s CPU ( 54 calls, 0.006 s avg)
solve_ph : 0.86s CPU
dynmat_init : 0.01s CPU
rhod2vkb : 0.00s CPU
drhodv : 0.27s CPU ( 3 calls, 0.090 s avg)
drhodv : 0.26s CPU ( 3 calls, 0.087 s avg)
cdiaghg : 0.00s CPU

46
examples/example09/reference/sih4.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:44:55
Today is 10Nov2005 at 2:50:18
Ultrasoft (Vanderbilt) Pseudopotentials
@ -85,7 +85,7 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 0.16 secs
total cpu time spent up to now is 0.15 secs
total energy = -11.96447953 ryd
estimated scf accuracy < 0.40362829 ryd
@ -94,7 +94,7 @@
Davidson diagonalization with overlap
ethr = 5.05E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.19 secs
total cpu time spent up to now is 0.18 secs
total energy = -11.99834192 ryd
estimated scf accuracy < 0.01536778 ryd
@ -103,7 +103,7 @@
Davidson diagonalization with overlap
ethr = 1.92E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.22 secs
total cpu time spent up to now is 0.21 secs
total energy = -11.99930785 ryd
estimated scf accuracy < 0.00052994 ryd
@ -130,7 +130,7 @@
Davidson diagonalization with overlap
ethr = 7.48E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.32 secs
total cpu time spent up to now is 0.31 secs
total energy = -11.99942065 ryd
estimated scf accuracy < 0.00000038 ryd
@ -157,7 +157,7 @@
Davidson diagonalization with overlap
ethr = 2.44E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.41 secs
total cpu time spent up to now is 0.40 secs
End of self-consistent calculation
@ -197,39 +197,39 @@
Writing output data file sih4.save
PWSCF : 0.45s CPU time
PWSCF : 0.44s CPU time
init_run : 0.11s CPU
electrons : 0.29s CPU
electrons : 0.28s CPU
forces : 0.01s CPU
stress : 0.02s CPU
stress : 0.03s CPU
electrons : 0.29s CPU
c_bands : 0.09s CPU ( 9 calls, 0.010 s avg)
sum_band : 0.08s CPU ( 9 calls, 0.009 s avg)
v_of_rho : 0.08s CPU ( 10 calls, 0.008 s avg)
mix_rho : 0.00s CPU ( 9 calls, 0.000 s avg)
electrons : 0.28s CPU
c_bands : 0.10s CPU ( 9 calls, 0.011 s avg)
sum_band : 0.06s CPU ( 9 calls, 0.007 s avg)
v_of_rho : 0.07s CPU ( 10 calls, 0.007 s avg)
mix_rho : 0.01s CPU ( 9 calls, 0.001 s avg)
c_bands : 0.09s CPU ( 9 calls, 0.010 s avg)
init_us_2 : 0.00s CPU ( 19 calls, 0.000 s avg)
c_bands : 0.10s CPU ( 9 calls, 0.011 s avg)
init_us_2 : 0.01s CPU ( 19 calls, 0.001 s avg)
cegterg : 0.09s CPU ( 9 calls, 0.010 s avg)
sum_band : 0.08s CPU ( 9 calls, 0.009 s avg)
sum_band : 0.06s CPU ( 9 calls, 0.007 s avg)
cegterg : 0.09s CPU ( 9 calls, 0.010 s avg)
h_psi : 0.09s CPU ( 27 calls, 0.003 s avg)
h_psi : 0.08s CPU ( 27 calls, 0.003 s avg)
g_psi : 0.00s CPU ( 17 calls, 0.000 s avg)
overlap : 0.00s CPU ( 17 calls, 0.000 s avg)
cdiaghg : 0.00s CPU ( 26 calls, 0.000 s avg)
update : 0.00s CPU ( 17 calls, 0.000 s avg)
cdiaghg : 0.01s CPU ( 26 calls, 0.000 s avg)
update : 0.01s CPU ( 17 calls, 0.001 s avg)
last : 0.00s CPU ( 9 calls, 0.000 s avg)
h_psi : 0.09s CPU ( 27 calls, 0.003 s avg)
h_psi : 0.08s CPU ( 27 calls, 0.003 s avg)
init : 0.00s CPU ( 27 calls, 0.000 s avg)
add_vuspsi : 0.00s CPU ( 27 calls, 0.000 s avg)
General routines
cft3 : 0.09s CPU ( 45 calls, 0.002 s avg)
cft3s : 0.08s CPU ( 126 calls, 0.001 s avg)
cft3 : 0.06s CPU ( 45 calls, 0.001 s avg)
cft3s : 0.10s CPU ( 126 calls, 0.001 s avg)
davcio : 0.00s CPU ( 10 calls, 0.000 s avg)

76
examples/example10/reference/BP.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:45:53
Today is 10Nov2005 at 2:51:16
Ultrasoft (Vanderbilt) Pseudopotentials
@ -120,13 +120,13 @@
The potential is recalculated from file pwscf.rho
Starting wfc are atomic
total cpu time spent up to now is 5.49 secs
total cpu time spent up to now is 5.55 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 23.72 secs
total cpu time spent up to now is 24.19 secs
End of band structure calculation
@ -234,7 +234,7 @@
k = 0.3750 0.3750 0.0000 band energies (ev):
-45.0389 -21.6794 -21.6784 -21.6125 -6.0639 -5.2667 -5.1937 -4.3407
-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
7.9842 8.0306 8.3888 9.1582 10.0287 10.4484
@ -304,11 +304,11 @@
Spin String Weight First k-point in string Phase
----------------------------------------------------------------------------
up 1 0.250000 0.1250 0.1250 -0.5000 -0.05417 (mod 1)
up 2 0.500000 0.1250 0.3750 -0.5000 -0.04860 (mod 1)
up 2 0.500000 0.1250 0.3750 -0.5000 -0.04861 (mod 1)
up 3 0.250000 0.3750 0.3750 -0.5000 -0.05033 (mod 1)
----------------------------------------------------------------------------
down 1 0.250000 0.1250 0.1250 -0.5000 -0.05417 (mod 1)
down 2 0.500000 0.1250 0.3750 -0.5000 -0.04860 (mod 1)
down 2 0.500000 0.1250 0.3750 -0.5000 -0.04861 (mod 1)
down 3 0.250000 0.3750 0.3750 -0.5000 -0.05033 (mod 1)
----------------------------------------------------------------------------
Average phase (up): -0.05043 (mod 1)
@ -333,11 +333,11 @@
the polarization vector (in different units, and being Omega
the volume of the unit cell):
P = 0.2884739 (mod 14.7398000) (e/Omega).bohr
P = 0.2884719 (mod 14.7398000) (e/Omega).bohr
P = 0.0007206 (mod 0.0368220) e/bohr^2
P = 0.0412005 (mod 2.1051744) C/m^2
P = 0.0412003 (mod 2.1051744) C/m^2
The polarization direction is: ( 0.00000 , 0.00000 , 1.00000 )
@ -348,44 +348,44 @@
Writing output data file pwscf.save
PWSCF : 26.73s CPU time
PWSCF : 27.25s CPU time
init_run : 5.32s CPU
electrons : 19.98s CPU
init_run : 5.38s CPU
electrons : 20.37s CPU
electrons : 19.98s CPU
c_bands : 18.23s CPU
sum_band : 1.23s CPU
v_of_rho : 0.02s CPU
newd : 0.28s CPU
electrons : 20.37s CPU
c_bands : 18.64s CPU
sum_band : 1.31s CPU
v_of_rho : 0.01s CPU
newd : 0.29s CPU
c_bands : 18.23s CPU
init_us_2 : 0.62s CPU ( 99 calls, 0.006 s avg)
cegterg : 18.02s CPU ( 21 calls, 0.858 s avg)
c_bands : 18.64s CPU
init_us_2 : 0.64s CPU ( 99 calls, 0.006 s avg)
cegterg : 18.42s CPU ( 21 calls, 0.877 s avg)
sum_band : 1.23s CPU
sum_band : 1.31s CPU
becsum : 0.00s CPU ( 21 calls, 0.000 s avg)
addusdens : 0.27s CPU
wfcrot : 2.68s CPU ( 21 calls, 0.128 s avg)
cegterg : 18.02s CPU ( 21 calls, 0.858 s avg)
h_psi : 14.19s CPU ( 235 calls, 0.060 s avg)
g_psi : 0.30s CPU ( 193 calls, 0.002 s avg)
overlap : 1.23s CPU ( 193 calls, 0.006 s avg)
cdiaghg : 1.33s CPU ( 214 calls, 0.006 s avg)
update : 1.09s CPU ( 193 calls, 0.006 s avg)
last : 0.89s CPU ( 59 calls, 0.015 s avg)
wfcrot : 2.73s CPU ( 21 calls, 0.130 s avg)
cegterg : 18.42s CPU ( 21 calls, 0.877 s avg)
h_psi : 14.72s CPU ( 235 calls, 0.063 s avg)
g_psi : 0.23s CPU ( 193 calls, 0.001 s avg)
overlap : 1.26s CPU ( 193 calls, 0.007 s avg)
cdiaghg : 1.38s CPU ( 214 calls, 0.006 s avg)
update : 1.01s CPU ( 193 calls, 0.005 s avg)
last : 0.88s CPU ( 59 calls, 0.015 s avg)
h_psi : 14.19s CPU ( 235 calls, 0.060 s avg)
init : 0.14s CPU ( 235 calls, 0.001 s avg)
firstfft : 5.79s CPU ( 4015 calls, 0.001 s avg)
secondfft : 6.02s CPU ( 4015 calls, 0.001 s avg)
add_vuspsi : 0.87s CPU ( 235 calls, 0.004 s avg)
s_psi : 1.03s CPU ( 235 calls, 0.004 s avg)
h_psi : 14.72s CPU ( 235 calls, 0.063 s avg)
init : 0.12s CPU ( 235 calls, 0.001 s avg)
firstfft : 6.24s CPU ( 4015 calls, 0.002 s avg)
secondfft : 6.07s CPU ( 4015 calls, 0.002 s avg)
add_vuspsi : 1.02s CPU ( 235 calls, 0.004 s avg)
s_psi : 1.06s CPU ( 235 calls, 0.005 s avg)
General routines
ccalbec : 0.85s CPU ( 292 calls, 0.003 s avg)
cft3 : 0.01s CPU ( 5 calls, 0.002 s avg)
cft3s : 11.95s CPU ( 8492 calls, 0.001 s avg)
davcio : 0.12s CPU ( 120 calls, 0.001 s avg)
ccalbec : 0.77s CPU ( 292 calls, 0.003 s avg)
cft3 : 0.03s CPU ( 5 calls, 0.006 s avg)
cft3s : 12.39s CPU ( 8492 calls, 0.001 s avg)
davcio : 0.07s CPU ( 120 calls, 0.001 s avg)

124
examples/example10/reference/chg.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:44:57
Today is 10Nov2005 at 2:50:21
Ultrasoft (Vanderbilt) Pseudopotentials
@ -108,7 +108,7 @@
starting charge 42.99817, renormalised to 44.00000
Starting wfc are atomic
total cpu time spent up to now is 3.50 secs
total cpu time spent up to now is 3.48 secs
Self-consistent Calculation
@ -116,7 +116,7 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 6.04 secs
total cpu time spent up to now is 5.98 secs
total energy = -333.60310727 ryd
estimated scf accuracy < 1.00232089 ryd
@ -125,7 +125,7 @@
Davidson diagonalization with overlap
ethr = 2.28E-03, avg # of iterations = 2.8
total cpu time spent up to now is 8.86 secs
total cpu time spent up to now is 8.76 secs
total energy = -333.71642362 ryd
estimated scf accuracy < 0.21464383 ryd
@ -134,7 +134,7 @@
Davidson diagonalization with overlap
ethr = 4.88E-04, avg # of iterations = 2.8
total cpu time spent up to now is 11.51 secs
total cpu time spent up to now is 11.37 secs
total energy = -333.73363431 ryd
estimated scf accuracy < 0.04480561 ryd
@ -143,7 +143,7 @@
Davidson diagonalization with overlap
ethr = 1.02E-04, avg # of iterations = 3.2
total cpu time spent up to now is 14.51 secs
total cpu time spent up to now is 14.30 secs
total energy = -333.73785977 ryd
estimated scf accuracy < 0.00703076 ryd
@ -152,7 +152,7 @@
Davidson diagonalization with overlap
ethr = 1.60E-05, avg # of iterations = 3.5
total cpu time spent up to now is 17.91 secs
total cpu time spent up to now is 17.65 secs
total energy = -333.73878643 ryd
estimated scf accuracy < 0.00234075 ryd
@ -161,7 +161,7 @@
Davidson diagonalization with overlap
ethr = 5.32E-06, avg # of iterations = 2.8
total cpu time spent up to now is 20.69 secs
total cpu time spent up to now is 20.39 secs
total energy = -333.73904533 ryd
estimated scf accuracy < 0.00017258 ryd
@ -170,7 +170,7 @@
Davidson diagonalization with overlap
ethr = 3.92E-07, avg # of iterations = 3.7
total cpu time spent up to now is 24.03 secs
total cpu time spent up to now is 23.68 secs
total energy = -333.73909513 ryd
estimated scf accuracy < 0.00016946 ryd
@ -179,7 +179,7 @@
Davidson diagonalization with overlap
ethr = 3.85E-07, avg # of iterations = 2.7
total cpu time spent up to now is 26.60 secs
total cpu time spent up to now is 26.22 secs
total energy = -333.73910816 ryd
estimated scf accuracy < 0.00001006 ryd
@ -188,7 +188,7 @@
Davidson diagonalization with overlap
ethr = 2.29E-08, avg # of iterations = 3.8
total cpu time spent up to now is 29.81 secs
total cpu time spent up to now is 29.40 secs
total energy = -333.73911276 ryd
estimated scf accuracy < 0.00000481 ryd
@ -197,7 +197,7 @@
Davidson diagonalization with overlap
ethr = 1.09E-08, avg # of iterations = 1.0
total cpu time spent up to now is 32.21 secs
total cpu time spent up to now is 31.76 secs
total energy = -333.73911194 ryd
estimated scf accuracy < 0.00000253 ryd
@ -206,7 +206,7 @@
Davidson diagonalization with overlap
ethr = 5.76E-09, avg # of iterations = 3.0
total cpu time spent up to now is 35.07 secs
total cpu time spent up to now is 34.53 secs
total energy = -333.73911244 ryd
estimated scf accuracy < 0.00000011 ryd
@ -215,7 +215,7 @@
Davidson diagonalization with overlap
ethr = 2.54E-10, avg # of iterations = 2.5
total cpu time spent up to now is 37.97 secs
total cpu time spent up to now is 37.37 secs
total energy = -333.73911247 ryd
estimated scf accuracy < 1.5E-09 ryd
@ -224,7 +224,7 @@
Davidson diagonalization with overlap
ethr = 3.48E-12, avg # of iterations = 3.8
total cpu time spent up to now is 41.45 secs
total cpu time spent up to now is 40.81 secs
total energy = -333.73911247 ryd
estimated scf accuracy < 2.5E-10 ryd
@ -233,7 +233,7 @@
Davidson diagonalization with overlap
ethr = 5.80E-13, avg # of iterations = 2.2
total cpu time spent up to now is 44.28 secs
total cpu time spent up to now is 43.58 secs
total energy = -333.73911247 ryd
estimated scf accuracy < 6.5E-11 ryd
@ -242,34 +242,34 @@
Davidson diagonalization with overlap
ethr = 1.48E-13, avg # of iterations = 3.0
total cpu time spent up to now is 47.14 secs
total cpu time spent up to now is 46.38 secs
total energy = -333.73911247 ryd
estimated scf accuracy < 1.7E-11 ryd
iteration # 16 ecut= 30.00 ryd beta=0.30
Davidson diagonalization with overlap
ethr = 3.97E-14, avg # of iterations = 2.7
ethr = 3.97E-14, avg # of iterations = 2.8
total cpu time spent up to now is 50.07 secs
total cpu time spent up to now is 49.29 secs
total energy = -333.73911247 ryd
estimated scf accuracy < 6.9E-12 ryd
iteration # 17 ecut= 30.00 ryd beta=0.30
Davidson diagonalization with overlap
ethr = 1.56E-14, avg # of iterations = 1.5
ethr = 1.56E-14, avg # of iterations = 1.7
total cpu time spent up to now is 52.52 secs
total cpu time spent up to now is 51.71 secs
total energy = -333.73911247 ryd
estimated scf accuracy < 2.3E-12 ryd
estimated scf accuracy < 2.2E-12 ryd
iteration # 18 ecut= 30.00 ryd beta=0.30
Davidson diagonalization with overlap
ethr = 5.23E-15, avg # of iterations = 2.5
ethr = 5.10E-15, avg # of iterations = 2.7
total cpu time spent up to now is 55.11 secs
total cpu time spent up to now is 54.28 secs
End of self-consistent calculation
@ -318,57 +318,57 @@
highest occupied, lowest unoccupied level (ev): 10.5304 13.2136
! total energy = -333.73911247 ryd
estimated scf accuracy < 9.7E-13 ryd
estimated scf accuracy < 8.1E-13 ryd
band energy sum = -10.12130035 ryd
one-electron contribution = -80.06099047 ryd
hartree contribution = 67.51226508 ryd
xc contribution = -49.64774340 ryd
band energy sum = -10.12130037 ryd
one-electron contribution = -80.06099048 ryd
hartree contribution = 67.51226515 ryd
xc contribution = -49.64774346 ryd
ewald contribution = -271.54264368 ryd
convergence has been achieved
Writing output data file pwscf.save
PWSCF : 55.12s CPU time
PWSCF : 54.30s CPU time
init_run : 3.33s CPU
electrons : 51.61s CPU
init_run : 3.31s CPU
electrons : 50.80s CPU
electrons : 51.61s CPU
c_bands : 34.99s CPU ( 18 calls, 1.944 s avg)
sum_band : 10.91s CPU ( 18 calls, 0.606 s avg)
v_of_rho : 0.21s CPU ( 19 calls, 0.011 s avg)
newd : 5.48s CPU ( 19 calls, 0.288 s avg)
mix_rho : 0.15s CPU ( 18 calls, 0.008 s avg)
electrons : 50.80s CPU
c_bands : 34.57s CPU ( 18 calls, 1.921 s avg)
sum_band : 10.55s CPU ( 18 calls, 0.586 s avg)
v_of_rho : 0.23s CPU ( 19 calls, 0.012 s avg)
newd : 5.44s CPU ( 19 calls, 0.286 s avg)
mix_rho : 0.16s CPU ( 18 calls, 0.009 s avg)
c_bands : 34.99s CPU ( 18 calls, 1.944 s avg)
init_us_2 : 0.96s CPU ( 222 calls, 0.004 s avg)
cegterg : 33.90s CPU ( 108 calls, 0.314 s avg)
c_bands : 34.57s CPU ( 18 calls, 1.921 s avg)
init_us_2 : 0.92s CPU ( 222 calls, 0.004 s avg)
cegterg : 33.44s CPU ( 108 calls, 0.310 s avg)
sum_band : 10.91s CPU ( 18 calls, 0.606 s avg)
becsum : 0.00s CPU ( 108 calls, 0.000 s avg)
addusdens : 4.86s CPU ( 18 calls, 0.270 s avg)
sum_band : 10.55s CPU ( 18 calls, 0.586 s avg)
becsum : 0.02s CPU ( 108 calls, 0.000 s avg)
addusdens : 4.83s CPU ( 18 calls, 0.268 s avg)
wfcrot : 0.79s CPU ( 6 calls, 0.132 s avg)
cegterg : 33.90s CPU ( 108 calls, 0.314 s avg)
h_psi : 24.72s CPU ( 411 calls, 0.060 s avg)
g_psi : 0.41s CPU ( 297 calls, 0.001 s avg)
overlap : 1.58s CPU ( 297 calls, 0.005 s avg)
cdiaghg : 2.08s CPU ( 405 calls, 0.005 s avg)
update : 1.34s CPU ( 297 calls, 0.005 s avg)
last : 0.54s CPU ( 108 calls, 0.005 s avg)
wfcrot : 0.78s CPU ( 6 calls, 0.130 s avg)
cegterg : 33.44s CPU ( 108 calls, 0.310 s avg)
h_psi : 24.26s CPU ( 414 calls, 0.059 s avg)
g_psi : 0.29s CPU ( 300 calls, 0.001 s avg)
overlap : 1.54s CPU ( 300 calls, 0.005 s avg)
cdiaghg : 2.03s CPU ( 408 calls, 0.005 s avg)
update : 1.47s CPU ( 300 calls, 0.005 s avg)
last : 0.56s CPU ( 108 calls, 0.005 s avg)
h_psi : 24.72s CPU ( 411 calls, 0.060 s avg)
init : 0.17s CPU ( 411 calls, 0.000 s avg)
firstfft : 9.88s CPU ( 6843 calls, 0.001 s avg)
secondfft : 10.39s CPU ( 6843 calls, 0.002 s avg)
add_vuspsi : 1.69s CPU ( 411 calls, 0.004 s avg)
s_psi : 1.69s CPU ( 411 calls, 0.004 s avg)
h_psi : 24.26s CPU ( 414 calls, 0.059 s avg)
init : 0.23s CPU ( 414 calls, 0.001 s avg)
firstfft : 10.12s CPU ( 6847 calls, 0.001 s avg)
secondfft : 10.01s CPU ( 6847 calls, 0.001 s avg)
add_vuspsi : 1.55s CPU ( 414 calls, 0.004 s avg)
s_psi : 1.85s CPU ( 414 calls, 0.004 s avg)
General routines
ccalbec : 1.86s CPU ( 519 calls, 0.004 s avg)
cft3 : 0.35s CPU ( 113 calls, 0.003 s avg)
cft3s : 23.16s CPU ( 16386 calls, 0.001 s avg)
davcio : 0.31s CPU ( 330 calls, 0.001 s avg)
ccalbec : 1.87s CPU ( 522 calls, 0.004 s avg)
cft3 : 0.29s CPU ( 113 calls, 0.003 s avg)
cft3s : 23.06s CPU ( 16394 calls, 0.001 s avg)
davcio : 0.39s CPU ( 330 calls, 0.001 s avg)

148
examples/example11/reference/O.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:46:28
Today is 10Nov2005 at 2:51:51
Ultrasoft (Vanderbilt) Pseudopotentials
@ -76,7 +76,7 @@
negative rho (up, down): 0.232E-04 0.773E-05
Starting wfc are atomic + 2 random wfc
total cpu time spent up to now is 6.82 secs
total cpu time spent up to now is 6.79 secs
Self-consistent Calculation
@ -90,14 +90,14 @@
Davidson diagonalization with overlap
ethr = 2.23E-03, avg # of iterations = 1.0
negative rho (up, down): 0.325E-04 0.147E-04
negative rho (up, down): 0.325E-04 0.149E-04
total cpu time spent up to now is 17.50 secs
total cpu time spent up to now is 17.40 secs
WARNING: integrated charge= 5.99999899, expected= 6.00000000
total energy = -31.48807313 ryd
estimated scf accuracy < 0.01336931 ryd
total energy = -31.48807368 ryd
estimated scf accuracy < 0.01337776 ryd
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
@ -106,12 +106,12 @@
Davidson diagonalization with overlap
ethr = 2.23E-04, avg # of iterations = 1.0
negative rho (up, down): 0.793E-04 0.388E-04
negative rho (up, down): 0.791E-04 0.389E-04
total cpu time spent up to now is 24.71 secs
total cpu time spent up to now is 24.58 secs
total energy = -31.50374194 ryd
estimated scf accuracy < 0.00756720 ryd
total energy = -31.50374000 ryd
estimated scf accuracy < 0.00756642 ryd
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
@ -120,65 +120,65 @@
Davidson diagonalization with overlap
ethr = 1.26E-04, avg # of iterations = 1.0
negative rho (up, down): 0.873E-04 0.426E-04
negative rho (up, down): 0.873E-04 0.424E-04
total cpu time spent up to now is 31.98 secs
total cpu time spent up to now is 31.83 secs
total energy = -31.50422050 ryd
estimated scf accuracy < 0.00024044 ryd
total energy = -31.50421952 ryd
estimated scf accuracy < 0.00024244 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 = 8.5
ethr = 4.04E-06, avg # of iterations = 9.5
negative rho (up, down): 0.820E-04 0.419E-04
negative rho (up, down): 0.819E-04 0.418E-04
total cpu time spent up to now is 40.15 secs
total cpu time spent up to now is 40.04 secs
total energy = -31.50432891 ryd
estimated scf accuracy < 0.00000930 ryd
total energy = -31.50432904 ryd
estimated scf accuracy < 0.00000917 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 = 1.55E-07, avg # of iterations = 2.0
ethr = 1.53E-07, avg # of iterations = 2.0
negative rho (up, down): 0.802E-04 0.437E-04
negative rho (up, down): 0.802E-04 0.438E-04
total cpu time spent up to now is 47.69 secs
total cpu time spent up to now is 47.58 secs
total energy = -31.50434102 ryd
estimated scf accuracy < 0.00000598 ryd
estimated scf accuracy < 0.00000593 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 = 9.97E-08, avg # of iterations = 2.0
ethr = 9.89E-08, avg # of iterations = 2.0
negative rho (up, down): 0.801E-04 0.439E-04
total cpu time spent up to now is 55.38 secs
total cpu time spent up to now is 55.17 secs
total energy = -31.50434347 ryd
estimated scf accuracy < 0.00000038 ryd
total energy = -31.50434348 ryd
estimated scf accuracy < 0.00000031 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 = 6.25E-09, avg # of iterations = 2.0
ethr = 5.23E-09, avg # of iterations = 2.0
negative rho (up, down): 0.801E-04 0.438E-04
negative rho (up, down): 0.802E-04 0.438E-04
total cpu time spent up to now is 63.08 secs
total cpu time spent up to now is 62.86 secs
total energy = -31.50434356 ryd
estimated scf accuracy < 0.00000001 ryd
@ -188,11 +188,11 @@
iteration # 8 ecut= 27.00 ryd beta=0.25
Davidson diagonalization with overlap
ethr = 2.02E-10, avg # of iterations = 2.0
ethr = 2.43E-10, avg # of iterations = 2.0
negative rho (up, down): 0.802E-04 0.438E-04
total cpu time spent up to now is 70.93 secs
total cpu time spent up to now is 70.60 secs
total energy = -31.50434356 ryd
estimated scf accuracy < 0.00000001 ryd
@ -202,11 +202,11 @@
iteration # 9 ecut= 27.00 ryd beta=0.25
Davidson diagonalization with overlap
ethr = 2.02E-10, avg # of iterations = 2.0
ethr = 2.22E-10, avg # of iterations = 2.0
negative rho (up, down): 0.802E-04 0.438E-04
total cpu time spent up to now is 78.11 secs
total cpu time spent up to now is 77.72 secs
End of self-consistent calculation
@ -215,22 +215,22 @@
k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev):
-25.0599 -10.0346 -10.0346 -10.0346 -0.5842 2.1125
-25.0600 -10.0347 -10.0347 -10.0347 -0.5842 2.1125
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev):
-21.6729 -6.8528 -6.8528 -6.8528 -0.4778 2.2702
-21.6729 -6.8529 -6.8529 -6.8529 -0.4778 2.2805
! total energy = -31.50434356 ryd
estimated scf accuracy < 4.3E-11 ryd
estimated scf accuracy < 5.0E-11 ryd
band energy sum = -6.15102366 ryd
one-electron contribution = -37.61401492 ryd
hartree contribution = 20.01351023 ryd
xc contribution = -6.60793103 ryd
band energy sum = -6.15104028 ryd
one-electron contribution = -37.61402900 ryd
hartree contribution = 20.01352884 ryd
xc contribution = -6.60793556 ryd
ewald contribution = -7.29590784 ryd
total magnetization = 2.00 Bohr mag/cell
@ -240,46 +240,46 @@
Writing output data file pwscf.save
PWSCF : 1m18.13s CPU time
PWSCF : 1m17.75s CPU time
init_run : 6.76s CPU
electrons : 71.29s CPU
init_run : 6.73s CPU
electrons : 70.93s CPU
electrons : 71.29s CPU
c_bands : 10.40s CPU ( 10 calls, 1.040 s avg)
sum_band : 16.21s CPU ( 10 calls, 1.621 s avg)
v_of_rho : 30.14s CPU ( 10 calls, 3.014 s avg)
newd : 9.42s CPU ( 10 calls, 0.942 s avg)
mix_rho : 2.04s CPU ( 10 calls, 0.204 s avg)
electrons : 70.93s CPU
c_bands : 10.31s CPU ( 10 calls, 1.031 s avg)
sum_band : 16.06s CPU ( 10 calls, 1.606 s avg)
v_of_rho : 30.07s CPU ( 10 calls, 3.007 s avg)
newd : 9.37s CPU ( 10 calls, 0.937 s avg)
mix_rho : 2.00s CPU ( 10 calls, 0.200 s avg)
c_bands : 10.40s CPU ( 10 calls, 1.040 s avg)
init_us_2 : 0.28s CPU ( 42 calls, 0.007 s avg)
cegterg : 10.06s CPU ( 20 calls, 0.503 s avg)
c_bands : 10.31s CPU ( 10 calls, 1.031 s avg)
init_us_2 : 0.32s CPU ( 42 calls, 0.008 s avg)
cegterg : 10.01s CPU ( 20 calls, 0.500 s avg)
sum_band : 16.21s CPU ( 10 calls, 1.621 s avg)
sum_band : 16.06s CPU ( 10 calls, 1.606 s avg)
becsum : 0.00s CPU ( 20 calls, 0.000 s avg)
addusdens : 11.07s CPU ( 10 calls, 1.107 s avg)
addusdens : 10.95s CPU ( 10 calls, 1.095 s avg)
wfcrot : 0.36s CPU ( 2 calls, 0.180 s avg)
cegterg : 10.06s CPU ( 20 calls, 0.503 s avg)
h_psi : 8.89s CPU ( 75 calls, 0.119 s avg)
g_psi : 0.11s CPU ( 53 calls, 0.002 s avg)
overlap : 0.29s CPU ( 53 calls, 0.005 s avg)
cdiaghg : 0.01s CPU ( 73 calls, 0.000 s avg)
update : 0.27s CPU ( 53 calls, 0.005 s avg)
last : 0.08s CPU ( 21 calls, 0.004 s avg)
wfcrot : 0.35s CPU ( 2 calls, 0.175 s avg)
cegterg : 10.01s CPU ( 20 calls, 0.500 s avg)
h_psi : 8.92s CPU ( 77 calls, 0.116 s avg)
g_psi : 0.09s CPU ( 55 calls, 0.002 s avg)
overlap : 0.26s CPU ( 55 calls, 0.005 s avg)
cdiaghg : 0.05s CPU ( 75 calls, 0.001 s avg)
update : 0.26s CPU ( 55 calls, 0.005 s avg)
last : 0.11s CPU ( 21 calls, 0.005 s avg)
h_psi : 8.89s CPU ( 75 calls, 0.119 s avg)
init : 0.03s CPU ( 75 calls, 0.000 s avg)
firstfft : 3.81s CPU ( 322 calls, 0.012 s avg)
secondfft : 3.90s CPU ( 322 calls, 0.012 s avg)
add_vuspsi : 0.17s CPU ( 75 calls, 0.002 s avg)
s_psi : 0.25s CPU ( 75 calls, 0.003 s avg)
h_psi : 8.92s CPU ( 77 calls, 0.116 s avg)
init : 0.05s CPU ( 77 calls, 0.001 s avg)
firstfft : 3.93s CPU ( 324 calls, 0.012 s avg)
secondfft : 3.86s CPU ( 324 calls, 0.012 s avg)
add_vuspsi : 0.21s CPU ( 77 calls, 0.003 s avg)
s_psi : 0.22s CPU ( 77 calls, 0.003 s avg)
General routines
ccalbec : 0.22s CPU ( 95 calls, 0.002 s avg)
cft3 : 23.48s CPU ( 301 calls, 0.078 s avg)
cft3s : 9.00s CPU ( 804 calls, 0.011 s avg)
interpolate : 5.33s CPU ( 40 calls, 0.133 s avg)
davcio : 0.13s CPU ( 62 calls, 0.002 s avg)
ccalbec : 0.19s CPU ( 97 calls, 0.002 s avg)
cft3 : 23.35s CPU ( 301 calls, 0.078 s avg)
cft3s : 9.00s CPU ( 808 calls, 0.011 s avg)
interpolate : 5.28s CPU ( 40 calls, 0.132 s avg)
davcio : 0.14s CPU ( 62 calls, 0.002 s avg)

136
examples/example11/reference/O_gamma.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:47:54
Today is 10Nov2005 at 2:53:17
Ultrasoft (Vanderbilt) Pseudopotentials
@ -79,7 +79,7 @@
negative rho (up, down): 0.232E-04 0.773E-05
Starting wfc are atomic + 2 random wfc
total cpu time spent up to now is 5.85 secs
total cpu time spent up to now is 5.70 secs
Self-consistent Calculation
@ -91,16 +91,16 @@
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.23E-03, avg # of iterations = 1.0
ethr = 2.22E-03, avg # of iterations = 1.0
negative rho (up, down): 0.325E-04 0.147E-04
total cpu time spent up to now is 13.63 secs
total cpu time spent up to now is 13.46 secs
WARNING: integrated charge= 5.99999899, expected= 6.00000000
total energy = -31.48807403 ryd
estimated scf accuracy < 0.01336494 ryd
total energy = -31.48807371 ryd
estimated scf accuracy < 0.01335274 ryd
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
@ -109,12 +109,12 @@
Davidson diagonalization with overlap
ethr = 2.23E-04, avg # of iterations = 1.0
negative rho (up, down): 0.794E-04 0.388E-04
negative rho (up, down): 0.796E-04 0.390E-04
total cpu time spent up to now is 19.17 secs
total cpu time spent up to now is 19.05 secs
total energy = -31.50374155 ryd
estimated scf accuracy < 0.00756497 ryd
total energy = -31.50374295 ryd
estimated scf accuracy < 0.00756430 ryd
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
@ -123,67 +123,67 @@
Davidson diagonalization with overlap
ethr = 1.26E-04, avg # of iterations = 1.0
negative rho (up, down): 0.874E-04 0.425E-04
negative rho (up, down): 0.874E-04 0.426E-04
total cpu time spent up to now is 24.76 secs
total cpu time spent up to now is 24.59 secs
total energy = -31.50421855 ryd
estimated scf accuracy < 0.00023897 ryd
total energy = -31.50421867 ryd
estimated scf accuracy < 0.00023593 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 = 3.98E-06, avg # of iterations = 8.0
ethr = 3.93E-06, avg # of iterations = 8.0
negative rho (up, down): 0.820E-04 0.417E-04
negative rho (up, down): 0.821E-04 0.418E-04
total cpu time spent up to now is 30.94 secs
total cpu time spent up to now is 30.74 secs
total energy = -31.50432855 ryd
estimated scf accuracy < 0.00000986 ryd
total energy = -31.50432818 ryd
estimated scf accuracy < 0.00001033 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 = 1.64E-07, avg # of iterations = 1.5
ethr = 1.72E-07, avg # of iterations = 1.5
negative rho (up, down): 0.801E-04 0.438E-04
total cpu time spent up to now is 36.64 secs
total cpu time spent up to now is 36.40 secs
total energy = -31.50434082 ryd
estimated scf accuracy < 0.00000596 ryd
total energy = -31.50434079 ryd
estimated scf accuracy < 0.00000604 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 = 9.94E-08, avg # of iterations = 2.0
ethr = 1.01E-07, avg # of iterations = 2.0
negative rho (up, down): 0.801E-04 0.438E-04
total cpu time spent up to now is 42.44 secs
total cpu time spent up to now is 42.18 secs
total energy = -31.50434344 ryd
estimated scf accuracy < 0.00000045 ryd
total energy = -31.50434342 ryd
estimated scf accuracy < 0.00000055 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 = 7.51E-09, avg # of iterations = 2.0
ethr = 9.13E-09, avg # of iterations = 2.0
negative rho (up, down): 0.802E-04 0.438E-04
negative rho (up, down): 0.801E-04 0.438E-04
total cpu time spent up to now is 48.28 secs
total cpu time spent up to now is 47.98 secs
total energy = -31.50434356 ryd
total energy = -31.50434357 ryd
estimated scf accuracy < 0.00000002 ryd
total magnetization = 2.00 Bohr mag/cell
@ -191,11 +191,11 @@
iteration # 8 ecut= 27.00 ryd beta=0.25
Davidson diagonalization with overlap
ethr = 3.84E-10, avg # of iterations = 1.0
ethr = 4.01E-10, avg # of iterations = 1.0
negative rho (up, down): 0.802E-04 0.438E-04
total cpu time spent up to now is 54.07 secs
total cpu time spent up to now is 53.75 secs
total energy = -31.50434356 ryd
estimated scf accuracy < 0.00000002 ryd
@ -205,11 +205,11 @@
iteration # 9 ecut= 27.00 ryd beta=0.25
Davidson diagonalization with overlap
ethr = 2.72E-10, avg # of iterations = 2.0
ethr = 3.37E-10, avg # of iterations = 2.0
negative rho (up, down): 0.802E-04 0.438E-04
total cpu time spent up to now is 59.53 secs
total cpu time spent up to now is 59.17 secs
End of self-consistent calculation
@ -218,22 +218,22 @@
k = 0.0000 0.0000 0.0000 ( 3310 PWs) bands (ev):
-25.0600 -10.0347 -10.0347 -10.0347 -0.5841 2.1125
-25.0600 -10.0347 -10.0347 -10.0347 -0.5842 2.1125
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 3310 PWs) bands (ev):
-21.6730 -6.8529 -6.8529 -6.8529 -0.4778 2.2715
-21.6730 -6.8529 -6.8529 -6.8529 -0.4778 2.2699
! total energy = -31.50434356 ryd
estimated scf accuracy < 7.9E-11 ryd
estimated scf accuracy < 1.3E-10 ryd
band energy sum = -6.15105181 ryd
one-electron contribution = -37.61404734 ryd
hartree contribution = 20.01355268 ryd
xc contribution = -6.60794106 ryd
band energy sum = -6.15105864 ryd
one-electron contribution = -37.61405495 ryd
hartree contribution = 20.01356241 ryd
xc contribution = -6.60794318 ryd
ewald contribution = -7.29590784 ryd
total magnetization = 2.00 Bohr mag/cell
@ -243,43 +243,43 @@
Writing output data file pwscf.save
PWSCF : 59.55s CPU time
PWSCF : 59.19s CPU time
init_run : 5.79s CPU
electrons : 53.68s CPU
init_run : 5.64s CPU
electrons : 53.47s CPU
electrons : 53.68s CPU
c_bands : 5.92s CPU ( 10 calls, 0.592 s avg)
sum_band : 10.05s CPU ( 10 calls, 1.005 s avg)
v_of_rho : 27.81s CPU ( 10 calls, 2.781 s avg)
newd : 5.54s CPU ( 10 calls, 0.554 s avg)
mix_rho : 1.02s CPU ( 10 calls, 0.102 s avg)
electrons : 53.47s CPU
c_bands : 5.91s CPU ( 10 calls, 0.591 s avg)
sum_band : 10.08s CPU ( 10 calls, 1.008 s avg)
v_of_rho : 27.52s CPU ( 10 calls, 2.752 s avg)
newd : 5.51s CPU ( 10 calls, 0.551 s avg)
mix_rho : 1.04s CPU ( 10 calls, 0.104 s avg)
c_bands : 5.92s CPU ( 10 calls, 0.592 s avg)
init_us_2 : 0.13s CPU ( 42 calls, 0.003 s avg)
cegterg : 5.74s CPU ( 20 calls, 0.287 s avg)
c_bands : 5.91s CPU ( 10 calls, 0.591 s avg)
init_us_2 : 0.09s CPU ( 42 calls, 0.002 s avg)
cegterg : 5.77s CPU ( 20 calls, 0.288 s avg)
sum_band : 10.05s CPU ( 10 calls, 1.005 s avg)
sum_band : 10.08s CPU ( 10 calls, 1.008 s avg)
becsum : 0.00s CPU ( 20 calls, 0.000 s avg)
addusdens : 6.11s CPU ( 10 calls, 0.611 s avg)
addusdens : 6.17s CPU ( 10 calls, 0.617 s avg)
cegterg : 5.74s CPU ( 20 calls, 0.287 s avg)
h_psi : 5.34s CPU ( 72 calls, 0.074 s avg)
cegterg : 5.77s CPU ( 20 calls, 0.288 s avg)
h_psi : 5.30s CPU ( 72 calls, 0.074 s avg)
g_psi : 0.04s CPU ( 50 calls, 0.001 s avg)
overlap : 0.13s CPU ( 50 calls, 0.003 s avg)
cdiaghg : 0.03s CPU ( 70 calls, 0.000 s avg)
update : 0.11s CPU ( 50 calls, 0.002 s avg)
last : 0.02s CPU ( 20 calls, 0.001 s avg)
update : 0.09s CPU ( 50 calls, 0.002 s avg)
last : 0.06s CPU ( 20 calls, 0.003 s avg)
h_psi : 5.34s CPU ( 72 calls, 0.074 s avg)
init : 0.05s CPU ( 72 calls, 0.001 s avg)
add_vuspsi : 0.05s CPU ( 72 calls, 0.001 s avg)
s_psi : 0.11s CPU ( 72 calls, 0.002 s avg)
h_psi : 5.30s CPU ( 72 calls, 0.074 s avg)
init : 0.01s CPU ( 72 calls, 0.000 s avg)
add_vuspsi : 0.08s CPU ( 72 calls, 0.001 s avg)
s_psi : 0.10s CPU ( 72 calls, 0.001 s avg)
General routines
ccalbec : 0.02s CPU ( 20 calls, 0.001 s avg)
cft3 : 23.63s CPU ( 301 calls, 0.079 s avg)
ccalbec : 0.01s CPU ( 20 calls, 0.001 s avg)
cft3 : 23.35s CPU ( 301 calls, 0.078 s avg)
cft3s : 5.10s CPU ( 430 calls, 0.012 s avg)
interpolate : 5.25s CPU ( 40 calls, 0.131 s avg)
davcio : 0.07s CPU ( 62 calls, 0.001 s avg)
interpolate : 5.24s CPU ( 40 calls, 0.131 s avg)
davcio : 0.03s CPU ( 62 calls, 0.000 s avg)

54
examples/example11/reference/al.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:46:21
Today is 10Nov2005 at 2:51:44
Ultrasoft (Vanderbilt) Pseudopotentials
@ -65,7 +65,7 @@
negative rho (up, down): 0.572E-02 0.000E+00
Starting wfc are atomic
total cpu time spent up to now is 0.75 secs
total cpu time spent up to now is 0.79 secs
Self-consistent Calculation
@ -81,7 +81,7 @@
negative rho (up, down): 0.291E-02 0.000E+00
total cpu time spent up to now is 3.34 secs
total cpu time spent up to now is 3.38 secs
total energy = -3.87516245 ryd
estimated scf accuracy < 0.00000688 ryd
@ -92,7 +92,7 @@
negative rho (up, down): 0.447E-06 0.000E+00
total cpu time spent up to now is 4.35 secs
total cpu time spent up to now is 4.39 secs
total energy = -3.87524870 ryd
estimated scf accuracy < 0.00000289 ryd
@ -103,7 +103,7 @@
negative rho (up, down): 0.353E-05 0.000E+00
total cpu time spent up to now is 5.49 secs
total cpu time spent up to now is 5.53 secs
total energy = -3.87524898 ryd
estimated scf accuracy < 0.00000004 ryd
@ -112,7 +112,7 @@
Davidson diagonalization with overlap
ethr = 1.44E-09, avg # of iterations = 3.0
total cpu time spent up to now is 6.49 secs
total cpu time spent up to now is 6.53 secs
total energy = -3.87524911 ryd
estimated scf accuracy < 0.00000003 ryd
@ -121,7 +121,7 @@
Davidson diagonalization with overlap
ethr = 1.05E-09, avg # of iterations = 1.0
total cpu time spent up to now is 7.18 secs
total cpu time spent up to now is 7.22 secs
End of self-consistent calculation
@ -144,41 +144,41 @@
Writing output data file pwscf.save
PWSCF : 7.19s CPU time
PWSCF : 7.23s CPU time
init_run : 0.75s CPU
init_run : 0.78s CPU
electrons : 6.43s CPU
electrons : 6.43s CPU
c_bands : 4.66s CPU ( 6 calls, 0.777 s avg)
sum_band : 0.62s CPU ( 6 calls, 0.103 s avg)
v_of_rho : 0.65s CPU ( 6 calls, 0.108 s avg)
mix_rho : 0.13s CPU ( 6 calls, 0.022 s avg)
sum_band : 0.63s CPU ( 6 calls, 0.105 s avg)
v_of_rho : 0.64s CPU ( 6 calls, 0.107 s avg)
mix_rho : 0.11s CPU ( 6 calls, 0.018 s avg)
c_bands : 4.66s CPU ( 6 calls, 0.777 s avg)
init_us_2 : 0.11s CPU ( 13 calls, 0.008 s avg)
cegterg : 4.61s CPU ( 6 calls, 0.768 s avg)
init_us_2 : 0.10s CPU ( 13 calls, 0.008 s avg)
cegterg : 4.60s CPU ( 6 calls, 0.767 s avg)
sum_band : 0.62s CPU ( 6 calls, 0.103 s avg)
sum_band : 0.63s CPU ( 6 calls, 0.105 s avg)
wfcrot : 0.30s CPU
cegterg : 4.61s CPU ( 6 calls, 0.768 s avg)
wfcrot : 0.31s CPU
cegterg : 4.60s CPU ( 6 calls, 0.767 s avg)
h_psi : 4.33s CPU ( 33 calls, 0.131 s avg)
g_psi : 0.03s CPU ( 26 calls, 0.001 s avg)
overlap : 0.14s CPU ( 26 calls, 0.005 s avg)
cdiaghg : 0.02s CPU ( 32 calls, 0.001 s avg)
update : 0.17s CPU ( 26 calls, 0.007 s avg)
last : 0.08s CPU ( 7 calls, 0.011 s avg)
overlap : 0.12s CPU ( 26 calls, 0.005 s avg)
cdiaghg : 0.01s CPU ( 32 calls, 0.000 s avg)
update : 0.21s CPU ( 26 calls, 0.008 s avg)
last : 0.06s CPU ( 7 calls, 0.009 s avg)
h_psi : 4.33s CPU ( 33 calls, 0.131 s avg)
init : 0.05s CPU ( 33 calls, 0.002 s avg)
firstfft : 1.92s CPU ( 136 calls, 0.014 s avg)
secondfft : 1.88s CPU ( 136 calls, 0.014 s avg)
add_vuspsi : 0.08s CPU ( 33 calls, 0.002 s avg)
init : 0.01s CPU ( 33 calls, 0.000 s avg)
firstfft : 1.97s CPU ( 136 calls, 0.014 s avg)
secondfft : 1.83s CPU ( 136 calls, 0.013 s avg)
add_vuspsi : 0.07s CPU ( 33 calls, 0.002 s avg)
General routines
ccalbec : 0.05s CPU ( 33 calls, 0.002 s avg)
ccalbec : 0.06s CPU ( 33 calls, 0.002 s avg)
cft3 : 0.73s CPU ( 25 calls, 0.029 s avg)
cft3s : 3.84s CPU ( 308 calls, 0.012 s avg)
cft3s : 3.82s CPU ( 308 calls, 0.012 s avg)
davcio : 0.02s CPU ( 6 calls, 0.003 s avg)

536
examples/example12/reference/AlwireAl.cond.out
View File

@ -1,6 +1,6 @@
Program POST-PROC v.3.0 starts ...
Today is 17Oct2005 at 2:50:41
Today is 10Nov2005 at 2:56: 2
Reading file alw.save ... only dimensions
read complete
@ -217,25 +217,25 @@
1.00000
Eigenchannel decomposition:
@ 1 2.95000 1.00000
0.69583
0.00381
0.00287
0.29749
0.01153
0.00198
0.00012
0.98637
@ 2 2.95000 1.00000
0.30268
0.00510
0.01305
0.67916
0.00138
0.83442
0.16244
0.00175
@ 3 2.95000 1.00000
0.00049
0.20652
0.77048
0.02252
0.97243
0.00242
0.01369
0.01145
@ 4 2.95000 1.00000
0.00100
0.78457
0.21360
0.00083
0.01465
0.16117
0.82374
0.00043
E-Ef(ev), T(x2 spins) = 2.9500000 8.0000000
Nchannels of the left tip = 4
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -268,25 +268,25 @@ E-Ef(ev), T(x2 spins) = 2.9500000 8.0000000
1.00000
Eigenchannel decomposition:
@ 1 2.85000 1.00000
0.57963
0.00275
0.00865
0.40897
0.00802
0.00064
0.00003
0.99132
@ 2 2.85000 1.00000
0.08299
0.12276
0.75251
0.04173
0.00245
0.64797
0.34916
0.00043
@ 3 2.85000 1.00000
0.33058
0.00169
0.12543
0.54230
0.97723
0.00841
0.00614
0.00823
@ 4 2.85000 1.00000
0.00679
0.87280
0.11341
0.00700
0.01231
0.34299
0.64467
0.00003
E-Ef(ev), T(x2 spins) = 2.8500000 8.0000000
Nchannels of the left tip = 4
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -319,25 +319,25 @@ E-Ef(ev), T(x2 spins) = 2.8500000 8.0000000
1.00000
Eigenchannel decomposition:
@ 1 2.75000 1.00000
0.48260
0.00463
0.00629
0.50647
0.00855
0.00148
0.00004
0.98994
@ 2 2.75000 1.00000
0.09086
0.12192
0.75433
0.03290
0.70599
0.21431
0.07394
0.00577
@ 3 2.75000 1.00000
0.42552
0.01522
0.10089
0.45836
0.28396
0.55398
0.15792
0.00414
@ 4 2.75000 1.00000
0.00102
0.85822
0.13849
0.00227
0.00150
0.23023
0.76810
0.00016
E-Ef(ev), T(x2 spins) = 2.7500000 8.0000000
Nchannels of the left tip = 4
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -370,25 +370,25 @@ E-Ef(ev), T(x2 spins) = 2.7500000 8.0000000
1.00000
Eigenchannel decomposition:
@ 1 2.65000 1.00000
0.93115
0.00076
0.00043
0.06766
0.15469
0.00083
0.00001
0.84447
@ 2 2.65000 1.00000
0.06797
0.00385
0.00611
0.92207
0.03943
0.80717
0.14638
0.00701
@ 3 2.65000 1.00000
0.00070
0.13558
0.85442
0.00930
0.80545
0.03968
0.00638
0.14849
@ 4 2.65000 1.00000
0.00018
0.85981
0.13904
0.00097
0.00042
0.15232
0.84722
0.00003
E-Ef(ev), T(x2 spins) = 2.6500000 8.0000000
Nchannels of the left tip = 3
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -412,17 +412,17 @@ E-Ef(ev), T(x2 spins) = 2.6500000 8.0000000
1.00000
Eigenchannel decomposition:
@ 1 2.55000 1.00000
0.00449
0.00967
0.98584
0.00067
0.00002
0.99931
@ 2 2.55000 1.00000
0.10502
0.88240
0.01258
0.80736
0.19206
0.00058
@ 3 2.55000 1.00000
0.89049
0.10793
0.00158
0.19198
0.80791
0.00011
E-Ef(ev), T(x2 spins) = 2.5500000 6.0000000
Nchannels of the left tip = 3
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -446,17 +446,17 @@ E-Ef(ev), T(x2 spins) = 2.5500000 6.0000000
1.00000
Eigenchannel decomposition:
@ 1 2.45000 1.00000
0.00802
0.01017
0.98181
0.00090
0.00003
0.99908
@ 2 2.45000 1.00000
0.19448
0.78881
0.01671
0.78513
0.21408
0.00080
@ 3 2.45000 1.00000
0.79750
0.20102
0.00148
0.21398
0.78590
0.00012
E-Ef(ev), T(x2 spins) = 2.4500000 6.0000000
Nchannels of the left tip = 3
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -480,17 +480,17 @@ E-Ef(ev), T(x2 spins) = 2.4500000 6.0000000
1.00000
Eigenchannel decomposition:
@ 1 2.35000 1.00000
0.00987
0.01601
0.97413
0.00193
0.00008
0.99799
@ 2 2.35000 1.00000
0.14826
0.82876
0.02299
0.81227
0.18587
0.00186
@ 3 2.35000 1.00000
0.84188
0.15524
0.00288
0.18580
0.81405
0.00016
E-Ef(ev), T(x2 spins) = 2.3500000 6.0000000
Nchannels of the left tip = 3
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -514,17 +514,17 @@ E-Ef(ev), T(x2 spins) = 2.3500000 6.0000000
1.00000
Eigenchannel decomposition:
@ 1 2.25000 1.00000
0.00210
0.00273
0.99517
0.00069
0.00001
0.99929
@ 2 2.25000 1.00000
0.01526
0.98148
0.00326
0.78499
0.21442
0.00059
@ 3 2.25000 1.00000
0.98264
0.01580
0.00157
0.21432
0.78556
0.00012
E-Ef(ev), T(x2 spins) = 2.2500000 6.0000000
Nchannels of the left tip = 3
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -548,17 +548,17 @@ E-Ef(ev), T(x2 spins) = 2.2500000 6.0000000
1.00000
Eigenchannel decomposition:
@ 1 2.15000 1.00000
0.02213
0.11130
0.86657
0.00078
0.00000
0.99922
@ 2 2.15000 1.00000
0.09123
0.77857
0.13020
0.76584
0.23355
0.00060
@ 3 2.15000 1.00000
0.88664
0.11013
0.00323
0.23337
0.76645
0.00018
E-Ef(ev), T(x2 spins) = 2.1500000 6.0000000
Nchannels of the left tip = 3
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -582,17 +582,17 @@ E-Ef(ev), T(x2 spins) = 2.1500000 6.0000000
1.00000
Eigenchannel decomposition:
@ 1 2.05000 1.00000
0.01177
0.04030
0.94794
0.00069
0.00001
0.99930
@ 2 2.05000 1.00000
0.07682
0.87390
0.04928
0.87663
0.12276
0.00060
@ 3 2.05000 1.00000
0.91141
0.08580
0.00278
0.12267
0.87723
0.00010
E-Ef(ev), T(x2 spins) = 2.0500000 6.0000000
Nchannels of the left tip = 3
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -616,17 +616,17 @@ E-Ef(ev), T(x2 spins) = 2.0500000 6.0000000
1.00000
Eigenchannel decomposition:
@ 1 1.95000 1.00000
0.00494
0.07956
0.91550
0.00064
0.00001
0.99935
@ 2 1.95000 1.00000
0.05163
0.87842
0.06995
0.86641
0.13307
0.00052
@ 3 1.95000 1.00000
0.94343
0.04202
0.01455
0.13296
0.86692
0.00012
E-Ef(ev), T(x2 spins) = 1.9500000 6.0000000
Nchannels of the left tip = 3
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -650,17 +650,17 @@ E-Ef(ev), T(x2 spins) = 1.9500000 6.0000000
1.00000
Eigenchannel decomposition:
@ 1 1.85000 1.00000
0.13287
0.77092
0.09621
0.00075
0.00001
0.99924
@ 2 1.85000 1.00000
0.02007
0.09366
0.88627
0.79747
0.20190
0.00063
@ 3 1.85000 1.00000
0.84706
0.13542
0.01752
0.20178
0.79809
0.00013
E-Ef(ev), T(x2 spins) = 1.8500000 6.0000000
Nchannels of the left tip = 3
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -684,17 +684,17 @@ E-Ef(ev), T(x2 spins) = 1.8500000 6.0000000
1.00000
Eigenchannel decomposition:
@ 1 1.75000 1.00000
0.00454
0.02342
0.97204
0.00044
0.00001
0.99955
@ 2 1.75000 1.00000
0.12639
0.85319
0.02042
0.79773
0.20194
0.00033
@ 3 1.75000 1.00000
0.86907
0.12339
0.00754
0.20183
0.79805
0.00011
E-Ef(ev), T(x2 spins) = 1.7500000 6.0000000
Nchannels of the left tip = 3
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -718,17 +718,17 @@ E-Ef(ev), T(x2 spins) = 1.7500000 6.0000000
1.00000
Eigenchannel decomposition:
@ 1 1.65000 1.00000
0.01888
0.03420
0.94692
0.00025
0.00001
0.99974
@ 2 1.65000 1.00000
0.27679
0.67575
0.04746
0.49965
0.50023
0.00011
@ 3 1.65000 1.00000
0.70432
0.29005
0.00563
0.50010
0.49976
0.00015
E-Ef(ev), T(x2 spins) = 1.6500000 6.0000000
Nchannels of the left tip = 3
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -752,17 +752,17 @@ E-Ef(ev), T(x2 spins) = 1.6500000 6.0000000
1.00000
Eigenchannel decomposition:
@ 1 1.55000 1.00000
0.02362
0.05824
0.91814
0.00041
0.00000
0.99959
@ 2 1.55000 1.00000
0.27137
0.65169
0.07694
0.80854
0.19115
0.00031
@ 3 1.55000 1.00000
0.70502
0.29007
0.00491
0.19105
0.80885
0.00010
E-Ef(ev), T(x2 spins) = 1.5500000 6.0000000
Nchannels of the left tip = 3
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -786,17 +786,17 @@ E-Ef(ev), T(x2 spins) = 1.5500000 6.0000000
1.00000
Eigenchannel decomposition:
@ 1 1.45000 1.00000
0.05404
0.77009
0.17587
0.00040
0.00001
0.99959
@ 2 1.45000 1.00000
0.02221
0.15681
0.82098
0.88795
0.11172
0.00033
@ 3 1.45000 1.00000
0.92375
0.07310
0.00315
0.11165
0.88826
0.00008
E-Ef(ev), T(x2 spins) = 1.4500000 6.0000000
Nchannels of the left tip = 3
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -820,17 +820,17 @@ E-Ef(ev), T(x2 spins) = 1.4500000 6.0000000
1.00000
Eigenchannel decomposition:
@ 1 1.35000 1.00000
0.07933
0.43257
0.48811
0.00038
0.00001
0.99960
@ 2 1.35000 1.00000
0.23811
0.29450
0.46739
0.90382
0.09585
0.00033
@ 3 1.35000 1.00000
0.68256
0.27294
0.04450
0.09580
0.90413
0.00007
E-Ef(ev), T(x2 spins) = 1.3500000 6.0000000
Nchannels of the left tip = 3
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -854,17 +854,17 @@ E-Ef(ev), T(x2 spins) = 1.3500000 6.0000000
1.00000
Eigenchannel decomposition:
@ 1 1.25000 1.00000
0.00184
0.03507
0.96308
0.00047
0.00001
0.99952
@ 2 1.25000 1.00000
0.09806
0.87002
0.03193
0.68256
0.31716
0.00029
@ 3 1.25000 1.00000
0.90010
0.09491
0.00499
0.31697
0.68283
0.00019
E-Ef(ev), T(x2 spins) = 1.2500000 6.0000000
Nchannels of the left tip = 3
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -888,17 +888,17 @@ E-Ef(ev), T(x2 spins) = 1.2500000 6.0000000
1.00000
Eigenchannel decomposition:
@ 1 1.15000 1.00000
0.24311
0.74491
0.01198
0.00013
0.00001
0.99986
@ 2 1.15000 1.00000
0.70476
0.21300
0.08224
0.46203
0.53793
0.00003
@ 3 1.15000 1.00000
0.05213
0.04210
0.90577
0.53784
0.46206
0.00011
E-Ef(ev), T(x2 spins) = 1.1500000 6.0000000
Nchannels of the left tip = 3
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -922,17 +922,17 @@ E-Ef(ev), T(x2 spins) = 1.1500000 6.0000000
1.00000
Eigenchannel decomposition:
@ 1 1.05000 1.00000
0.12906
0.75431
0.11663
0.00016
0.00001
0.99983
@ 2 1.05000 1.00000
0.14435
0.05972
0.79593
0.34699
0.65299
0.00002
@ 3 1.05000 1.00000
0.72659
0.18597
0.08743
0.65285
0.34700
0.00015
E-Ef(ev), T(x2 spins) = 1.0500000 6.0000000
Nchannels of the left tip = 2
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -949,11 +949,11 @@ E-Ef(ev), T(x2 spins) = 1.0500000 6.0000000
1.00000
Eigenchannel decomposition:
@ 1 0.95000 1.00000
0.13495
0.86505
0.65582
0.34418
@ 2 0.95000 1.00000
0.86505
0.13495
0.34418
0.65582
E-Ef(ev), T(x2 spins) = 0.9500000 4.0000000
Nchannels of the left tip = 2
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -970,11 +970,11 @@ E-Ef(ev), T(x2 spins) = 0.9500000 4.0000000
1.00000
Eigenchannel decomposition:
@ 1 0.85000 1.00000
0.23154
0.76846
0.26603
0.73397
@ 2 0.85000 1.00000
0.76846
0.23154
0.73397
0.26603
E-Ef(ev), T(x2 spins) = 0.8500000 4.0000000
Nchannels of the left tip = 2
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -991,11 +991,11 @@ E-Ef(ev), T(x2 spins) = 0.8500000 4.0000000
1.00000
Eigenchannel decomposition:
@ 1 0.75000 1.00000
0.18561
0.81439
0.82573
0.17427
@ 2 0.75000 1.00000
0.81439
0.18561
0.17427
0.82573
E-Ef(ev), T(x2 spins) = 0.7500000 4.0000000
Nchannels of the left tip = 2
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -1012,11 +1012,11 @@ E-Ef(ev), T(x2 spins) = 0.7500000 4.0000000
1.00000
Eigenchannel decomposition:
@ 1 0.65000 1.00000
0.24413
0.75587
0.41202
0.58798
@ 2 0.65000 1.00000
0.75587
0.24413
0.58798
0.41202
E-Ef(ev), T(x2 spins) = 0.6500000 4.0000000
Nchannels of the left tip = 2
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -1033,11 +1033,11 @@ E-Ef(ev), T(x2 spins) = 0.6500000 4.0000000
1.00000
Eigenchannel decomposition:
@ 1 0.55000 1.00000
0.17324
0.82676
0.44618
0.55382
@ 2 0.55000 1.00000
0.82676
0.17324
0.55382
0.44618
E-Ef(ev), T(x2 spins) = 0.5500000 4.0000000
Nchannels of the left tip = 2
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -1054,11 +1054,11 @@ E-Ef(ev), T(x2 spins) = 0.5500000 4.0000000
1.00000
Eigenchannel decomposition:
@ 1 0.45000 1.00000
0.24616
0.75384
0.23490
0.76510
@ 2 0.45000 1.00000
0.75384
0.24616
0.76510
0.23490
E-Ef(ev), T(x2 spins) = 0.4500000 4.0000000
Nchannels of the left tip = 2
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -1075,11 +1075,11 @@ E-Ef(ev), T(x2 spins) = 0.4500000 4.0000000
1.00000
Eigenchannel decomposition:
@ 1 0.35000 1.00000
0.50000
0.50000
0.40940
0.59060
@ 2 0.35000 1.00000
0.50000
0.50000
0.59060
0.40940
E-Ef(ev), T(x2 spins) = 0.3500000 4.0000000
Nchannels of the left tip = 2
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -1096,11 +1096,11 @@ E-Ef(ev), T(x2 spins) = 0.3500000 4.0000000
1.00000
Eigenchannel decomposition:
@ 1 0.25000 1.00000
0.93469
0.06531
0.57619
0.42381
@ 2 0.25000 1.00000
0.06531
0.93469
0.42381
0.57619
E-Ef(ev), T(x2 spins) = 0.2500000 4.0000000
Nchannels of the left tip = 2
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -1117,11 +1117,11 @@ E-Ef(ev), T(x2 spins) = 0.2500000 4.0000000
1.00000
Eigenchannel decomposition:
@ 1 0.15000 1.00000
0.68771
0.31229
0.18230
0.81770
@ 2 0.15000 1.00000
0.31229
0.68771
0.81770
0.18230
E-Ef(ev), T(x2 spins) = 0.1500000 4.0000000
Nchannels of the left tip = 2
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -1138,11 +1138,11 @@ E-Ef(ev), T(x2 spins) = 0.1500000 4.0000000
1.00000
Eigenchannel decomposition:
@ 1 0.05000 1.00000
0.41695
0.58305
0.03439
0.96561
@ 2 0.05000 1.00000
0.58305
0.41695
0.96561
0.03439
E-Ef(ev), T(x2 spins) = 0.0500000 4.0000000
Nchannels of the left tip = 2
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -1159,11 +1159,11 @@ E-Ef(ev), T(x2 spins) = 0.0500000 4.0000000
1.00000
Eigenchannel decomposition:
@ 1 -0.05000 1.00000
0.12623
0.87377
0.92597
0.07403
@ 2 -0.05000 1.00000
0.87377
0.12623
0.07403
0.92597
E-Ef(ev), T(x2 spins) = -0.0500000 4.0000000
Nchannels of the left tip = 2
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -1180,11 +1180,11 @@ E-Ef(ev), T(x2 spins) = -0.0500000 4.0000000
1.00000
Eigenchannel decomposition:
@ 1 -0.15000 1.00000
0.09728
0.90272
0.22062
0.77938
@ 2 -0.15000 1.00000
0.90272
0.09728
0.77938
0.22062
E-Ef(ev), T(x2 spins) = -0.1500000 4.0000000
Nchannels of the left tip = 0
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -1891,18 +1891,18 @@ E-Ef(ev), T(x2 spins) = -6.3500000 2.0000000
to transmit
E-Ef(ev), T = -6.9500000 0.0000000
PWCOND : 29.97s CPU time
PWCOND : 29.75s CPU time
init : 0.26s CPU
poten : 0.04s CPU ( 2 calls, 0.020 s avg)
local : 4.19s CPU
init : 0.27s CPU
poten : 0.03s CPU ( 2 calls, 0.015 s avg)
local : 4.16s CPU
scatter_forw : 20.34s CPU ( 200 calls, 0.102 s avg)
integrals : 12.62s CPU ( 200 calls, 0.063 s avg)
rotatef : 2.16s CPU ( 2800 calls, 0.001 s avg)
rotateb : 1.83s CPU ( 2800 calls, 0.001 s avg)
scatter_back : 3.21s CPU ( 200 calls, 0.016 s avg)
scatter_forw : 20.20s CPU ( 200 calls, 0.101 s avg)
integrals : 12.47s CPU ( 200 calls, 0.062 s avg)
rotatef : 2.17s CPU ( 2800 calls, 0.001 s avg)
rotateb : 1.86s CPU ( 2800 calls, 0.001 s avg)
scatter_back : 3.35s CPU ( 200 calls, 0.017 s avg)
compbs : 4.62s CPU ( 100 calls, 0.046 s avg)
compbs_2 : 4.17s CPU ( 100 calls, 0.042 s avg)
compbs : 4.55s CPU ( 100 calls, 0.046 s avg)
compbs_2 : 4.05s CPU ( 100 calls, 0.040 s avg)

202
examples/example12/reference/AlwireH.cond.out
View File

@ -1,6 +1,6 @@
Program POST-PROC v.3.0 starts ...
Today is 17Oct2005 at 2:51:11
Today is 10Nov2005 at 2:56:32
Reading file alw.save ... only dimensions
read complete
@ -275,35 +275,35 @@
to transmit
T_ij for propagating states:
1 --> 1 0.9321603
1 --> 2 0.0084811
1 --> 3 0.0000005
1 --> 2 0.0084815
1 --> 3 0.0000001
1 --> 4 0.0003069
0.94095
2 --> 1 0.0084811
2 --> 2 0.5450074
2 --> 3 0.0000208
2 --> 4 0.0074822
0.56099
3 --> 1 0.0000005
3 --> 2 0.0000208
3 --> 3 0.9856485
3 --> 4 0.0000005
0.98567
2 --> 1 0.0084815
2 --> 2 0.5450029
2 --> 3 0.0000052
2 --> 4 0.0074826
0.56097
3 --> 1 0.0000001
3 --> 2 0.0000052
3 --> 3 0.9856842
3 --> 4 0.0000001
0.98569
4 --> 1 0.0003069
4 --> 2 0.0074822
4 --> 3 0.0000005
4 --> 2 0.0074826
4 --> 3 0.0000001
4 --> 4 0.9832796
0.99107
Eigenchannel decomposition:
@ 1 3.00000 0.50238
0.10843
0.88113
0.00005
0.88117
0.00001
0.01039
@ 2 3.00000 0.98570
0.00000
0.00006
0.99994
0.00002
0.99998
0.00000
@ 3 3.00000 0.99330
0.67216
@ -312,7 +312,7 @@
0.27239
@ 4 3.00000 0.99730
0.21941
0.06336
0.06337
0.00000
0.71723
E-Ef(ev), T(x2 spins) = 3.0000000 6.9573601
@ -320,46 +320,46 @@ E-Ef(ev), T(x2 spins) = 3.0000000 6.9573601
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.0566734 0.0000000 2.7000000
0.3455982 0.0000000 2.7000000
0.3455142 0.0000000 2.7000000
0.3455982 0.0000000 2.7000000
-0.3936135 0.0000000 2.7000000
to transmit
T_ij for propagating states:
1 --> 1 0.7754225
1 --> 2 0.0119884
1 --> 3 0.0000025
1 --> 2 0.0119906
1 --> 3 0.0000003
1 --> 4 0.0001601
0.78757
2 --> 1 0.0119884
2 --> 2 0.5558565
2 --> 3 0.0000630
2 --> 4 0.0061358
0.57404
3 --> 1 0.0000025
3 --> 2 0.0000630
3 --> 3 0.9801509
3 --> 4 0.0000013
0.98022
2 --> 1 0.0119906
2 --> 2 0.5558346
2 --> 3 0.0000079
2 --> 4 0.0061369
0.57397
3 --> 1 0.0000003
3 --> 2 0.0000079
3 --> 3 0.9802831
3 --> 4 0.0000002
0.98029
4 --> 1 0.0001601
4 --> 2 0.0061358
4 --> 3 0.0000013
4 --> 2 0.0061369
4 --> 3 0.0000002
4 --> 4 0.9879744
0.99427
Eigenchannel decomposition:
@ 1 2.70000 0.47827
0.22864
0.76381
0.00016
0.76395
0.00002
0.00739
@ 2 2.70000 0.87924
0.77126
0.22720
0.00005
0.22724
0.00001
0.00149
@ 3 2.70000 0.98030
0.00000
0.00021
0.99979
0.00003
0.99997
0.00000
@ 4 2.70000 0.99829
0.00009
@ -370,35 +370,35 @@ E-Ef(ev), T(x2 spins) = 2.7000000 6.6722132
Nchannels of the left tip = 3
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.3334177 0.0000000 2.5000000
0.3333309 0.0000000 2.5000000
0.3334177 0.0000000 2.5000000
-0.4023698 0.0000000 2.5000000
to transmit
T_ij for propagating states:
1 --> 1 0.5225971
1 --> 2 0.0002711
1 --> 3 0.0060618
0.52893
2 --> 1 0.0002711
2 --> 2 0.9760392
2 --> 3 0.0000050
0.97632
3 --> 1 0.0060618
3 --> 2 0.0000050
1 --> 1 0.5225037
1 --> 2 0.0000193
1 --> 3 0.0060664
0.52859
2 --> 1 0.0000193
2 --> 2 0.9766362
2 --> 3 0.0000004
0.97666
3 --> 1 0.0060664
3 --> 2 0.0000004
3 --> 3 0.9890999
0.99517
Eigenchannel decomposition:
@ 1 2.50000 0.52452
0.99068
0.00081
0.99143
0.00006
0.00851
@ 2 2.50000 0.97668
0.00082
0.99918
0.00006
0.99994
0.00000
@ 3 2.50000 0.99921
0.00851
0.00001
0.00000
0.99149
E-Ef(ev), T(x2 spins) = 2.5000000 5.0008237
Nchannels of the left tip = 3
@ -409,26 +409,26 @@ E-Ef(ev), T(x2 spins) = 2.5000000 5.0008237
-0.4444516 0.0000000 1.6000000
to transmit
T_ij for propagating states:
1 --> 1 0.4537058
1 --> 2 0.0000240
1 --> 3 0.0031842
0.45691
2 --> 1 0.0000240
2 --> 2 0.9722018
2 --> 3 0.0000002
0.97223
3 --> 1 0.0031842
3 --> 2 0.0000002
1 --> 1 0.4536963
1 --> 2 0.0000002
1 --> 3 0.0031844
0.45688
2 --> 1 0.0000002
2 --> 2 0.9722589
2 --> 3 0.0000000
0.97226
3 --> 1 0.0031844
3 --> 2 0.0000000
3 --> 3 0.9884299
0.99161
Eigenchannel decomposition:
@ 1 1.60000 0.45259
0.99204
0.00006
0.99210
0.00000
0.00790
@ 2 1.60000 0.97226
0.00006
0.99994
0.00000
1.00000
0.00000
@ 3 1.60000 0.99591
0.00790
@ -443,30 +443,30 @@ E-Ef(ev), T(x2 spins) = 1.6000000 4.8415087
-0.4868827 0.0000000 1.0000000
to transmit
T_ij for propagating states:
1 --> 1 0.4171971
1 --> 2 0.0000042
1 --> 1 0.4171961
1 --> 2 0.0000003
1 --> 3 0.0006263
0.41783
2 --> 1 0.0000042
2 --> 2 0.9895561
0.41782
2 --> 1 0.0000003
2 --> 2 0.9895649
2 --> 3 0.0000000
0.98956
0.98957
3 --> 1 0.0006263
3 --> 2 0.0000000
3 --> 3 0.8075899
0.80822
Eigenchannel decomposition:
@ 1 1.00000 0.41529
0.99359
0.00001
0.99360
0.00000
0.00640
@ 2 1.00000 0.81075
0.00640
0.00000
0.99360
@ 3 1.00000 0.98957
0.00001
0.99999
0.00000
1.00000
0.00000
E-Ef(ev), T(x2 spins) = 1.0000000 4.4312082
Nchannels of the left tip = 2
@ -476,19 +476,19 @@ E-Ef(ev), T(x2 spins) = 1.0000000 4.4312082
0.2122582 0.0000000 0.9000000
to transmit
T_ij for propagating states:
1 --> 1 0.4271650
1 --> 2 0.0000031
0.42717
2 --> 1 0.0000031
2 --> 2 0.9928854
1 --> 1 0.4271645
1 --> 2 0.0000003
0.42716
2 --> 1 0.0000003
2 --> 2 0.9928916
0.99289
Eigenchannel decomposition:
@ 1 0.90000 0.42716
0.99999
0.00001
1.00000
0.00000
@ 2 0.90000 0.99289
0.00001
0.99999
0.00000
1.00000
E-Ef(ev), T(x2 spins) = 0.9000000 2.8401134
Nchannels of the left tip = 2
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -501,7 +501,7 @@ E-Ef(ev), T(x2 spins) = 0.9000000 2.8401134
1 --> 2 0.0000000
0.20264
2 --> 1 0.0000000
2 --> 2 0.9991659
2 --> 2 0.9991660
0.99917
Eigenchannel decomposition:
@ 1 0.10000 0.20264
@ -632,18 +632,18 @@ E-Ef(ev), T(x2 spins) = -6.2000000 0.4752166
to transmit
E-Ef(ev), T = -6.4500000 0.0000000
PWCOND : 34.50s CPU time
PWCOND : 33.65s CPU time
init : 0.90s CPU
poten : 0.18s CPU ( 2 calls, 0.090 s avg)
local : 12.78s CPU
init : 0.93s CPU
poten : 0.19s CPU ( 2 calls, 0.095 s avg)
local : 12.34s CPU
scatter_forw : 19.11s CPU ( 36 calls, 0.531 s avg)
integrals : 9.05s CPU ( 36 calls, 0.251 s avg)
rotatef : 2.81s CPU ( 1548 calls, 0.002 s avg)
rotateb : 2.33s CPU ( 1548 calls, 0.002 s avg)
scatter_back : 4.22s CPU ( 36 calls, 0.117 s avg)
scatter_forw : 18.67s CPU ( 36 calls, 0.519 s avg)
integrals : 9.06s CPU ( 36 calls, 0.252 s avg)
rotatef : 2.67s CPU ( 1548 calls, 0.002 s avg)
rotateb : 1.99s CPU ( 1548 calls, 0.001 s avg)
scatter_back : 3.99s CPU ( 36 calls, 0.111 s avg)
compbs : 1.49s CPU ( 18 calls, 0.083 s avg)
compbs : 1.50s CPU ( 18 calls, 0.083 s avg)
compbs_2 : 1.33s CPU ( 18 calls, 0.074 s avg)

78
examples/example12/reference/AlwireH.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:50:16
Today is 10Nov2005 at 2:55:38
Ultrasoft (Vanderbilt) Pseudopotentials
@ -76,7 +76,7 @@
negative rho (up, down): 0.599E-02 0.000E+00
Starting wfc are atomic
total cpu time spent up to now is 2.57 secs
total cpu time spent up to now is 2.60 secs
Self-consistent Calculation
@ -86,7 +86,7 @@
negative rho (up, down): 0.153E-03 0.000E+00
total cpu time spent up to now is 4.73 secs
total cpu time spent up to now is 4.72 secs
total energy = -21.20066495 ryd
estimated scf accuracy < 0.36167784 ryd
@ -97,7 +97,7 @@
negative rho (up, down): 0.612E-04 0.000E+00
total cpu time spent up to now is 6.74 secs
total cpu time spent up to now is 6.69 secs
total energy = -21.04707331 ryd
estimated scf accuracy < 1.40895804 ryd
@ -108,7 +108,7 @@
negative rho (up, down): 0.101E-05 0.000E+00
total cpu time spent up to now is 8.79 secs
total cpu time spent up to now is 8.70 secs
total energy = -21.24026298 ryd
estimated scf accuracy < 0.62834378 ryd
@ -117,7 +117,7 @@
Davidson diagonalization with overlap
ethr = 2.26E-03, avg # of iterations = 3.0
total cpu time spent up to now is 10.61 secs
total cpu time spent up to now is 10.48 secs
total energy = -21.30233499 ryd
estimated scf accuracy < 0.02995372 ryd
@ -126,7 +126,7 @@
Davidson diagonalization with overlap
ethr = 1.87E-04, avg # of iterations = 2.0
total cpu time spent up to now is 12.35 secs
total cpu time spent up to now is 12.20 secs
total energy = -21.30531511 ryd
estimated scf accuracy < 0.00147140 ryd
@ -135,7 +135,7 @@
Davidson diagonalization with overlap
ethr = 9.20E-06, avg # of iterations = 3.0
total cpu time spent up to now is 14.65 secs
total cpu time spent up to now is 14.45 secs
total energy = -21.30588684 ryd
estimated scf accuracy < 0.00077897 ryd
@ -144,7 +144,7 @@
Davidson diagonalization with overlap
ethr = 4.87E-06, avg # of iterations = 1.0
total cpu time spent up to now is 16.43 secs
total cpu time spent up to now is 16.15 secs
total energy = -21.30590851 ryd
estimated scf accuracy < 0.00008256 ryd
@ -153,7 +153,7 @@
Davidson diagonalization with overlap
ethr = 5.16E-07, avg # of iterations = 3.0
total cpu time spent up to now is 18.49 secs
total cpu time spent up to now is 18.17 secs
total energy = -21.30592874 ryd
estimated scf accuracy < 0.00000532 ryd
@ -162,7 +162,7 @@
Davidson diagonalization with overlap
ethr = 3.33E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.46 secs
total cpu time spent up to now is 20.11 secs
total energy = -21.30592947 ryd
estimated scf accuracy < 0.00000038 ryd
@ -171,7 +171,7 @@
Davidson diagonalization with overlap
ethr = 2.35E-09, avg # of iterations = 2.0
total cpu time spent up to now is 22.43 secs
total cpu time spent up to now is 22.05 secs
total energy = -21.30592954 ryd
estimated scf accuracy < 0.00000006 ryd
@ -180,7 +180,7 @@
Davidson diagonalization with overlap
ethr = 3.53E-10, avg # of iterations = 1.0
total cpu time spent up to now is 24.01 secs
total cpu time spent up to now is 23.59 secs
End of self-consistent calculation
@ -205,42 +205,42 @@
Writing output data file alh.save
PWSCF : 24.02s CPU time
PWSCF : 23.60s CPU time
init_run : 2.56s CPU
electrons : 21.44s CPU
init_run : 2.59s CPU
electrons : 20.99s CPU
electrons : 21.44s CPU
c_bands : 11.61s CPU ( 11 calls, 1.055 s avg)
sum_band : 4.13s CPU ( 11 calls, 0.375 s avg)
v_of_rho : 2.22s CPU ( 12 calls, 0.185 s avg)
electrons : 20.99s CPU
c_bands : 11.29s CPU ( 11 calls, 1.026 s avg)
sum_band : 4.07s CPU ( 11 calls, 0.370 s avg)
v_of_rho : 2.21s CPU ( 12 calls, 0.184 s avg)
mix_rho : 0.87s CPU ( 11 calls, 0.079 s avg)
c_bands : 11.61s CPU ( 11 calls, 1.055 s avg)
c_bands : 11.29s CPU ( 11 calls, 1.026 s avg)
init_us_2 : 0.22s CPU ( 23 calls, 0.010 s avg)
cegterg : 11.44s CPU ( 11 calls, 1.040 s avg)
cegterg : 11.14s CPU ( 11 calls, 1.013 s avg)
sum_band : 4.13s CPU ( 11 calls, 0.375 s avg)
sum_band : 4.07s CPU ( 11 calls, 0.370 s avg)
wfcrot : 1.49s CPU
cegterg : 11.44s CPU ( 11 calls, 1.040 s avg)
h_psi : 11.51s CPU ( 37 calls, 0.311 s avg)
g_psi : 0.08s CPU ( 25 calls, 0.003 s avg)
overlap : 0.30s CPU ( 25 calls, 0.012 s avg)
cdiaghg : 0.04s CPU ( 36 calls, 0.001 s avg)
update : 0.34s CPU ( 25 calls, 0.014 s avg)
wfcrot : 1.47s CPU
cegterg : 11.14s CPU ( 11 calls, 1.013 s avg)
h_psi : 11.20s CPU ( 37 calls, 0.303 s avg)
g_psi : 0.11s CPU ( 25 calls, 0.004 s avg)
overlap : 0.33s CPU ( 25 calls, 0.013 s avg)
cdiaghg : 0.00s CPU ( 36 calls, 0.000 s avg)
update : 0.31s CPU ( 25 calls, 0.012 s avg)
last : 0.13s CPU ( 11 calls, 0.012 s avg)
h_psi : 11.51s CPU ( 37 calls, 0.311 s avg)
init : 0.04s CPU ( 37 calls, 0.001 s avg)
firstfft : 5.01s CPU ( 379 calls, 0.013 s avg)
secondfft : 5.01s CPU ( 379 calls, 0.013 s avg)
add_vuspsi : 0.26s CPU ( 37 calls, 0.007 s avg)
h_psi : 11.20s CPU ( 37 calls, 0.303 s avg)
init : 0.06s CPU ( 37 calls, 0.002 s avg)
firstfft : 4.83s CPU ( 379 calls, 0.013 s avg)
secondfft : 4.85s CPU ( 379 calls, 0.013 s avg)
add_vuspsi : 0.30s CPU ( 37 calls, 0.008 s avg)
General routines
ccalbec : 0.15s CPU ( 37 calls, 0.004 s avg)
cft3 : 3.65s CPU ( 71 calls, 0.051 s avg)
cft3s : 11.08s CPU ( 913 calls, 0.012 s avg)
ccalbec : 0.16s CPU ( 37 calls, 0.004 s avg)
cft3 : 3.61s CPU ( 71 calls, 0.051 s avg)
cft3s : 10.74s CPU ( 913 calls, 0.012 s avg)
interpolate : 2.29s CPU ( 23 calls, 0.100 s avg)
davcio : 0.04s CPU ( 12 calls, 0.003 s avg)
davcio : 0.06s CPU ( 12 calls, 0.005 s avg)

22
examples/example12/reference/al.cond.out
View File

@ -1,6 +1,6 @@
Program POST-PROC v.3.0 starts ...
Today is 17Oct2005 at 2:49: 4
Today is 10Nov2005 at 2:54:26
Reading file al.save ... only dimensions
read complete
@ -384,18 +384,18 @@
k1(2pi/a) k2(2pi/a) E-Ef (eV)
PWCOND : 7.17s CPU time
PWCOND : 7.28s CPU time
init : 0.03s CPU
poten : 0.00s CPU
init : 0.04s CPU
poten : 0.01s CPU
local : 0.05s CPU
scatter_forw : 5.68s CPU ( 60 calls, 0.095 s avg)
integrals : 3.24s CPU ( 60 calls, 0.054 s avg)
rotatef : 0.77s CPU ( 1200 calls, 0.001 s avg)
rotateb : 0.55s CPU ( 1200 calls, 0.000 s avg)
scatter_back : 1.02s CPU ( 60 calls, 0.017 s avg)
scatter_forw : 5.60s CPU ( 60 calls, 0.093 s avg)
integrals : 3.32s CPU ( 60 calls, 0.055 s avg)
rotatef : 0.67s CPU ( 1200 calls, 0.001 s avg)
rotateb : 0.51s CPU ( 1200 calls, 0.000 s avg)
scatter_back : 0.86s CPU ( 60 calls, 0.014 s avg)
compbs : 1.38s CPU ( 60 calls, 0.023 s avg)
compbs_2 : 1.28s CPU ( 60 calls, 0.021 s avg)
compbs : 1.54s CPU ( 60 calls, 0.026 s avg)
compbs_2 : 1.36s CPU ( 60 calls, 0.023 s avg)

52
examples/example12/reference/al.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:49: 4
Today is 10Nov2005 at 2:54:26
Ultrasoft (Vanderbilt) Pseudopotentials
@ -70,7 +70,7 @@
starting charge 5.99589, renormalised to 6.00000
Starting wfc are atomic
total cpu time spent up to now is 0.11 secs
total cpu time spent up to now is 0.12 secs
Self-consistent Calculation
@ -84,7 +84,7 @@
Davidson diagonalization with overlap
ethr = 1.94E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.26 secs
total cpu time spent up to now is 0.28 secs
total energy = -8.38840736 ryd
estimated scf accuracy < 0.01168383 ryd
@ -93,7 +93,7 @@
Davidson diagonalization with overlap
ethr = 1.95E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.33 secs
total cpu time spent up to now is 0.35 secs
total energy = -8.38842002 ryd
estimated scf accuracy < 0.00092456 ryd
@ -102,7 +102,7 @@
Davidson diagonalization with overlap
ethr = 1.54E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.40 secs
total cpu time spent up to now is 0.42 secs
total energy = -8.38842760 ryd
estimated scf accuracy < 0.00000063 ryd
@ -111,7 +111,7 @@
Davidson diagonalization with overlap
ethr = 1.05E-08, avg # of iterations = 2.8
total cpu time spent up to now is 0.49 secs
total cpu time spent up to now is 0.51 secs
End of self-consistent calculation
@ -155,41 +155,41 @@
Writing output data file al.save
PWSCF : 0.50s CPU time
PWSCF : 0.52s CPU time
init_run : 0.10s CPU
electrons : 0.38s CPU
init_run : 0.11s CPU
electrons : 0.39s CPU
electrons : 0.38s CPU
c_bands : 0.33s CPU ( 5 calls, 0.066 s avg)
sum_band : 0.05s CPU ( 5 calls, 0.010 s avg)
electrons : 0.39s CPU
c_bands : 0.30s CPU ( 5 calls, 0.060 s avg)
sum_band : 0.09s CPU ( 5 calls, 0.018 s avg)
v_of_rho : 0.00s CPU ( 5 calls, 0.000 s avg)
mix_rho : 0.00s CPU ( 5 calls, 0.000 s avg)
c_bands : 0.33s CPU ( 5 calls, 0.066 s avg)
c_bands : 0.30s CPU ( 5 calls, 0.060 s avg)
init_us_2 : 0.01s CPU ( 66 calls, 0.000 s avg)
cegterg : 0.32s CPU ( 30 calls, 0.011 s avg)
cegterg : 0.29s CPU ( 30 calls, 0.010 s avg)
sum_band : 0.05s CPU ( 5 calls, 0.010 s avg)
sum_band : 0.09s CPU ( 5 calls, 0.018 s avg)
wfcrot : 0.06s CPU ( 6 calls, 0.010 s avg)
cegterg : 0.32s CPU ( 30 calls, 0.011 s avg)
h_psi : 0.31s CPU ( 83 calls, 0.004 s avg)
g_psi : 0.00s CPU ( 47 calls, 0.000 s avg)
overlap : 0.02s CPU ( 47 calls, 0.000 s avg)
cdiaghg : 0.01s CPU ( 77 calls, 0.000 s avg)
cegterg : 0.29s CPU ( 30 calls, 0.010 s avg)
h_psi : 0.28s CPU ( 83 calls, 0.003 s avg)
g_psi : 0.01s CPU ( 47 calls, 0.000 s avg)
overlap : 0.00s CPU ( 47 calls, 0.000 s avg)
cdiaghg : 0.04s CPU ( 77 calls, 0.001 s avg)
update : 0.00s CPU ( 47 calls, 0.000 s avg)
last : 0.00s CPU ( 30 calls, 0.000 s avg)
h_psi : 0.31s CPU ( 83 calls, 0.004 s avg)
h_psi : 0.28s CPU ( 83 calls, 0.003 s avg)
init : 0.00s CPU ( 83 calls, 0.000 s avg)
firstfft : 0.15s CPU ( 574 calls, 0.000 s avg)
secondfft : 0.14s CPU ( 574 calls, 0.000 s avg)
firstfft : 0.18s CPU ( 574 calls, 0.000 s avg)
secondfft : 0.08s CPU ( 574 calls, 0.000 s avg)
add_vuspsi : 0.00s CPU ( 83 calls, 0.000 s avg)
General routines
ccalbec : 0.00s CPU ( 83 calls, 0.000 s avg)
ccalbec : 0.01s CPU ( 83 calls, 0.000 s avg)
cft3 : 0.00s CPU ( 21 calls, 0.000 s avg)
cft3s : 0.32s CPU ( 1358 calls, 0.000 s avg)
davcio : 0.01s CPU ( 96 calls, 0.000 s avg)
cft3s : 0.31s CPU ( 1358 calls, 0.000 s avg)
davcio : 0.02s CPU ( 96 calls, 0.000 s avg)

20
examples/example12/reference/alwire.cond.out
View File

@ -1,6 +1,6 @@
Program POST-PROC v.3.0 starts ...
Today is 17Oct2005 at 2:49:13
Today is 10Nov2005 at 2:54:35
Reading file alw.save ... only dimensions
read complete
@ -473,18 +473,18 @@
k1(2pi/a) k2(2pi/a) E-Ef (eV)
PWCOND : 13.79s CPU time
PWCOND : 13.85s CPU time
init : 0.05s CPU
poten : 0.01s CPU
poten : 0.00s CPU
local : 0.58s CPU
scatter_forw : 8.16s CPU ( 71 calls, 0.115 s avg)
integrals : 3.86s CPU ( 71 calls, 0.054 s avg)
rotatef : 1.09s CPU ( 852 calls, 0.001 s avg)
rotateb : 0.95s CPU ( 852 calls, 0.001 s avg)
scatter_back : 1.81s CPU ( 71 calls, 0.025 s avg)
scatter_forw : 8.30s CPU ( 71 calls, 0.117 s avg)
integrals : 3.92s CPU ( 71 calls, 0.055 s avg)
rotatef : 1.19s CPU ( 852 calls, 0.001 s avg)
rotateb : 1.07s CPU ( 852 calls, 0.001 s avg)
scatter_back : 1.87s CPU ( 71 calls, 0.026 s avg)
compbs : 4.92s CPU ( 71 calls, 0.069 s avg)
compbs_2 : 4.65s CPU ( 71 calls, 0.065 s avg)
compbs : 4.90s CPU ( 71 calls, 0.069 s avg)
compbs_2 : 4.61s CPU ( 71 calls, 0.065 s avg)

66
examples/example12/reference/alwire.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:49:11
Today is 10Nov2005 at 2:54:33
Ultrasoft (Vanderbilt) Pseudopotentials
@ -72,7 +72,7 @@
negative rho (up, down): 0.103E-05 0.000E+00
Starting wfc are atomic
total cpu time spent up to now is 0.19 secs
total cpu time spent up to now is 0.18 secs
Self-consistent Calculation
@ -80,7 +80,7 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.1
total cpu time spent up to now is 0.45 secs
total cpu time spent up to now is 0.43 secs
total energy = -4.01104005 ryd
estimated scf accuracy < 0.04215894 ryd
@ -89,7 +89,7 @@
Davidson diagonalization with overlap
ethr = 1.41E-03, avg # of iterations = 1.5
total cpu time spent up to now is 0.65 secs
total cpu time spent up to now is 0.63 secs
total energy = -4.01625166 ryd
estimated scf accuracy < 0.00059694 ryd
@ -98,7 +98,7 @@
Davidson diagonalization with overlap
ethr = 1.99E-05, avg # of iterations = 2.5
total cpu time spent up to now is 0.90 secs
total cpu time spent up to now is 0.88 secs
total energy = -4.01634879 ryd
estimated scf accuracy < 0.00004897 ryd
@ -107,7 +107,7 @@
Davidson diagonalization with overlap
ethr = 1.63E-06, avg # of iterations = 1.4
total cpu time spent up to now is 1.10 secs
total cpu time spent up to now is 1.08 secs
total energy = -4.01635019 ryd
estimated scf accuracy < 0.00000022 ryd
@ -116,7 +116,7 @@
Davidson diagonalization with overlap
ethr = 7.44E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.33 secs
total cpu time spent up to now is 1.29 secs
total energy = -4.01635028 ryd
estimated scf accuracy < 0.00000001 ryd
@ -125,7 +125,7 @@
Davidson diagonalization with overlap
ethr = 3.45E-10, avg # of iterations = 1.4
total cpu time spent up to now is 1.54 secs
total cpu time spent up to now is 1.49 secs
End of self-consistent calculation
@ -177,41 +177,41 @@
Writing output data file alw.save
PWSCF : 1.55s CPU time
PWSCF : 1.49s CPU time
init_run : 0.18s CPU
electrons : 1.35s CPU
init_run : 0.17s CPU
electrons : 1.31s CPU
electrons : 1.35s CPU
c_bands : 1.05s CPU ( 6 calls, 0.175 s avg)
sum_band : 0.24s CPU ( 6 calls, 0.040 s avg)
v_of_rho : 0.04s CPU ( 7 calls, 0.006 s avg)
mix_rho : 0.00s CPU ( 6 calls, 0.000 s avg)
electrons : 1.31s CPU
c_bands : 1.02s CPU ( 6 calls, 0.170 s avg)
sum_band : 0.22s CPU ( 6 calls, 0.037 s avg)
v_of_rho : 0.05s CPU ( 7 calls, 0.007 s avg)
mix_rho : 0.01s CPU ( 6 calls, 0.002 s avg)
c_bands : 1.05s CPU ( 6 calls, 0.175 s avg)
init_us_2 : 0.03s CPU ( 104 calls, 0.000 s avg)
cegterg : 1.02s CPU ( 48 calls, 0.021 s avg)
c_bands : 1.02s CPU ( 6 calls, 0.170 s avg)
init_us_2 : 0.05s CPU ( 104 calls, 0.000 s avg)
cegterg : 1.00s CPU ( 48 calls, 0.021 s avg)
sum_band : 0.24s CPU ( 6 calls, 0.040 s avg)
sum_band : 0.22s CPU ( 6 calls, 0.037 s avg)
wfcrot : 0.10s CPU ( 8 calls, 0.012 s avg)
cegterg : 1.02s CPU ( 48 calls, 0.021 s avg)
h_psi : 0.86s CPU ( 143 calls, 0.006 s avg)
g_psi : 0.05s CPU ( 87 calls, 0.001 s avg)
overlap : 0.01s CPU ( 87 calls, 0.000 s avg)
cdiaghg : 0.03s CPU ( 135 calls, 0.000 s avg)
cegterg : 1.00s CPU ( 48 calls, 0.021 s avg)
h_psi : 0.83s CPU ( 143 calls, 0.006 s avg)
g_psi : 0.02s CPU ( 87 calls, 0.000 s avg)
overlap : 0.02s CPU ( 87 calls, 0.000 s avg)
cdiaghg : 0.02s CPU ( 135 calls, 0.000 s avg)
update : 0.03s CPU ( 87 calls, 0.000 s avg)
last : 0.04s CPU ( 48 calls, 0.001 s avg)
last : 0.01s CPU ( 48 calls, 0.000 s avg)
h_psi : 0.86s CPU ( 143 calls, 0.006 s avg)
init : 0.01s CPU ( 143 calls, 0.000 s avg)
firstfft : 0.32s CPU ( 741 calls, 0.000 s avg)
secondfft : 0.40s CPU ( 741 calls, 0.001 s avg)
add_vuspsi : 0.05s CPU ( 143 calls, 0.000 s avg)
h_psi : 0.83s CPU ( 143 calls, 0.006 s avg)
init : 0.00s CPU ( 143 calls, 0.000 s avg)
firstfft : 0.36s CPU ( 741 calls, 0.000 s avg)
secondfft : 0.41s CPU ( 741 calls, 0.001 s avg)
add_vuspsi : 0.01s CPU ( 143 calls, 0.000 s avg)
General routines
ccalbec : 0.01s CPU ( 143 calls, 0.000 s avg)
cft3 : 0.03s CPU ( 28 calls, 0.001 s avg)
cft3 : 0.04s CPU ( 28 calls, 0.001 s avg)
cft3s : 0.87s CPU ( 1770 calls, 0.000 s avg)
davcio : 0.01s CPU ( 152 calls, 0.000 s avg)
davcio : 0.03s CPU ( 152 calls, 0.000 s avg)

70
examples/example12/reference/alwire1.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:50: 9
Today is 10Nov2005 at 2:55:31
Ultrasoft (Vanderbilt) Pseudopotentials
@ -78,7 +78,7 @@
negative rho (up, down): 0.114E-02 0.000E+00
Starting wfc are atomic
total cpu time spent up to now is 0.63 secs
total cpu time spent up to now is 0.64 secs
Self-consistent Calculation
@ -88,7 +88,7 @@
negative rho (up, down): 0.404E-04 0.000E+00
total cpu time spent up to now is 1.90 secs
total cpu time spent up to now is 1.87 secs
total energy = -4.02568308 ryd
estimated scf accuracy < 0.03991732 ryd
@ -97,7 +97,7 @@
Davidson diagonalization with overlap
ethr = 1.33E-03, avg # of iterations = 1.1
total cpu time spent up to now is 2.78 secs
total cpu time spent up to now is 2.73 secs
total energy = -4.03060731 ryd
estimated scf accuracy < 0.00086321 ryd
@ -106,7 +106,7 @@
Davidson diagonalization with overlap
ethr = 2.88E-05, avg # of iterations = 3.1
total cpu time spent up to now is 3.90 secs
total cpu time spent up to now is 3.81 secs
total energy = -4.03072578 ryd
estimated scf accuracy < 0.00005167 ryd
@ -115,7 +115,7 @@
Davidson diagonalization with overlap
ethr = 1.72E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.92 secs
total cpu time spent up to now is 4.80 secs
total energy = -4.03072802 ryd
estimated scf accuracy < 0.00000021 ryd
@ -124,7 +124,7 @@
Davidson diagonalization with overlap
ethr = 7.16E-09, avg # of iterations = 2.2
total cpu time spent up to now is 5.86 secs
total cpu time spent up to now is 5.75 secs
total energy = -4.03072819 ryd
estimated scf accuracy < 0.00000001 ryd
@ -133,7 +133,7 @@
Davidson diagonalization with overlap
ethr = 3.54E-10, avg # of iterations = 1.0
total cpu time spent up to now is 6.72 secs
total cpu time spent up to now is 6.58 secs
End of self-consistent calculation
@ -201,42 +201,42 @@
Writing output data file alw.save
PWSCF : 6.73s CPU time
PWSCF : 6.58s CPU time
init_run : 0.62s CPU
electrons : 6.09s CPU
init_run : 0.64s CPU
electrons : 5.94s CPU
electrons : 6.09s CPU
c_bands : 4.33s CPU ( 6 calls, 0.722 s avg)
sum_band : 1.31s CPU ( 6 calls, 0.218 s avg)
electrons : 5.94s CPU
c_bands : 4.22s CPU ( 6 calls, 0.703 s avg)
sum_band : 1.25s CPU ( 6 calls, 0.208 s avg)
v_of_rho : 0.21s CPU ( 7 calls, 0.030 s avg)
mix_rho : 0.04s CPU ( 6 calls, 0.007 s avg)
mix_rho : 0.05s CPU ( 6 calls, 0.008 s avg)
c_bands : 4.33s CPU ( 6 calls, 0.722 s avg)
init_us_2 : 0.16s CPU ( 156 calls, 0.001 s avg)
cegterg : 4.17s CPU ( 72 calls, 0.058 s avg)
c_bands : 4.22s CPU ( 6 calls, 0.703 s avg)
init_us_2 : 0.17s CPU ( 156 calls, 0.001 s avg)
cegterg : 4.07s CPU ( 72 calls, 0.057 s avg)
sum_band : 1.31s CPU ( 6 calls, 0.218 s avg)
sum_band : 1.25s CPU ( 6 calls, 0.208 s avg)
wfcrot : 0.39s CPU ( 12 calls, 0.033 s avg)
cegterg : 4.17s CPU ( 72 calls, 0.058 s avg)
h_psi : 3.90s CPU ( 245 calls, 0.016 s avg)
g_psi : 0.07s CPU ( 161 calls, 0.000 s avg)
overlap : 0.10s CPU ( 161 calls, 0.001 s avg)
cegterg : 4.07s CPU ( 72 calls, 0.057 s avg)
h_psi : 3.76s CPU ( 245 calls, 0.015 s avg)
g_psi : 0.08s CPU ( 161 calls, 0.000 s avg)
overlap : 0.08s CPU ( 161 calls, 0.000 s avg)
cdiaghg : 0.08s CPU ( 233 calls, 0.000 s avg)
update : 0.07s CPU ( 161 calls, 0.000 s avg)
last : 0.05s CPU ( 72 calls, 0.001 s avg)
update : 0.14s CPU ( 161 calls, 0.001 s avg)
last : 0.04s CPU ( 72 calls, 0.001 s avg)
h_psi : 3.90s CPU ( 245 calls, 0.016 s avg)
init : 0.04s CPU ( 245 calls, 0.000 s avg)
firstfft : 1.69s CPU ( 1165 calls, 0.001 s avg)
secondfft : 1.79s CPU ( 1165 calls, 0.002 s avg)
add_vuspsi : 0.07s CPU ( 245 calls, 0.000 s avg)
h_psi : 3.76s CPU ( 245 calls, 0.015 s avg)
init : 0.00s CPU ( 245 calls, 0.000 s avg)
firstfft : 1.76s CPU ( 1165 calls, 0.002 s avg)
secondfft : 1.55s CPU ( 1165 calls, 0.001 s avg)
add_vuspsi : 0.01s CPU ( 245 calls, 0.000 s avg)
General routines
ccalbec : 0.08s CPU ( 245 calls, 0.000 s avg)
cft3 : 0.28s CPU ( 41 calls, 0.007 s avg)
cft3s : 3.89s CPU ( 2775 calls, 0.001 s avg)
interpolate : 0.17s CPU ( 13 calls, 0.013 s avg)
davcio : 0.08s CPU ( 228 calls, 0.000 s avg)
ccalbec : 0.07s CPU ( 245 calls, 0.000 s avg)
cft3 : 0.30s CPU ( 41 calls, 0.007 s avg)
cft3s : 3.64s CPU ( 2775 calls, 0.001 s avg)
interpolate : 0.20s CPU ( 13 calls, 0.015 s avg)
davcio : 0.05s CPU ( 228 calls, 0.000 s avg)

4
examples/example12/reference/bands.al.co
View File

@ -161,12 +161,12 @@
0.3539 2.4000
-2.2182 2.4000
0.3445 2.0000
-2.2176 2.0000
0.3444 2.0000
-2.2176 2.0000
0.3445 2.0000
-2.2176 2.0000
0.3444 2.0000
-2.2176 2.0000
0.3444 2.0000
-2.2176 2.0000
0.3345 1.6000
-2.2170 1.6000

14
examples/example12/reference/bands.al.im
View File

@ -197,8 +197,8 @@
-1.7968 4.0000
-1.7968 4.0000
-2.3221 4.0000
-2.6161 4.0000
-2.3812 4.0000
-2.6161 4.0000
-2.7301 4.0000
-2.8402 4.0000
-2.9948 4.0000
@ -281,8 +281,8 @@
-2.4337 1.6000
-2.7757 1.6000
-2.8839 1.6000
-0.8877 1.2000
-0.6372 1.2000
-0.8877 1.2000
-0.7687 1.2000
-0.7687 1.2000
-1.4563 1.2000
@ -294,8 +294,8 @@
-2.4423 1.2000
-2.7832 1.2000
-2.8911 1.2000
-0.9062 0.8000
-0.6697 0.8000
-0.9062 0.8000
-0.8039 0.8000
-0.8039 0.8000
-1.4662 0.8000
@ -307,8 +307,8 @@
-2.4509 0.8000
-2.7907 0.8000
-2.8983 0.8000
-0.9241 0.4000
-0.7006 0.4000
-0.9241 0.4000
-0.8377 0.4000
-0.8377 0.4000
-1.4761 0.4000
@ -372,8 +372,8 @@
-2.4935 -1.2000
-2.8279 -1.2000
-2.9341 -1.2000
-0.8383 -1.6000
-1.0062 -1.6000
-0.8383 -1.6000
-0.9931 -1.6000
-0.9931 -1.6000
-1.5249 -1.6000
@ -417,8 +417,8 @@
-1.0507 -2.8000
-0.9108 -2.8000
-1.0786 -2.8000
-1.5538 -2.8000
-1.0786 -2.8000
-1.5538 -2.8000
-1.5627 -2.8000
-2.1586 -2.8000
-2.1586 -2.8000
@ -610,9 +610,9 @@
-2.9439 -7.6000
-1.2152 -8.0000
-1.1740 -8.0000
-1.4288 -8.0000
-1.6752 -8.0000
-1.4288 -8.0000
-1.4288 -8.0000
-1.7295 -8.0000
-1.9663 -8.0000
-1.9662 -8.0000

20
examples/example12/reference/bands.alwire.im
View File

@ -659,8 +659,8 @@
0.5401 0.2000
-0.2932 0.2000
-0.3679 0.2000
-0.4534 0.2000
-0.5312 0.2000
-0.4534 0.2000
-0.5118 0.2000
-0.5118 0.2000
-0.6726 0.2000
@ -781,9 +781,9 @@
-0.8698 -0.8000
-0.8698 -0.8000
0.5356 -1.0000
-0.1555 -1.0000
-0.3620 -1.0000
-0.1555 -1.0000
-0.1555 -1.0000
-0.4251 -1.0000
-0.5705 -1.0000
-0.5009 -1.0000
@ -1091,9 +1091,9 @@
-0.5422 -4.0000
-0.6570 -4.0000
-0.6037 -4.0000
-0.6514 -4.0000
-0.6514 -4.0000
-0.7637 -4.0000
-0.6514 -4.0000
-0.6514 -4.0000
-0.7649 -4.0000
-0.8096 -4.0000
-0.8096 -4.0000
@ -1175,10 +1175,10 @@
-0.6747 -4.8000
-0.6747 -4.8000
-0.7844 -4.8000
-0.9101 -4.8000
-0.8297 -4.8000
-0.8297 -4.8000
-0.8686 -4.8000
-0.9101 -4.8000
-0.9509 -4.8000
-0.9216 -4.8000
-0.9216 -4.8000
@ -1195,10 +1195,10 @@
-0.6804 -5.0000
-0.6804 -5.0000
-0.7892 -5.0000
-0.9141 -5.0000
-0.8347 -5.0000
-0.8347 -5.0000
-0.8730 -5.0000
-0.9141 -5.0000
-0.9548 -5.0000
-0.9259 -5.0000
-0.9259 -5.0000
@ -1359,9 +1359,9 @@
-0.8732 -6.6000
-0.8732 -6.6000
-0.9070 -6.6000
-0.9595 -6.6000
-0.9595 -6.6000
-0.9859 -6.6000
-0.9595 -6.6000
-0.9595 -6.6000
-0.9757 -6.6000
-0.9902 -6.6000
-0.9902 -6.6000
@ -1380,9 +1380,9 @@
-0.8778 -6.8000
-0.8778 -6.8000
-0.9111 -6.8000
-0.9636 -6.8000
-0.9636 -6.8000
-0.9897 -6.8000
-0.9636 -6.8000
-0.9636 -6.8000
-0.9796 -6.8000
-0.9941 -6.8000
-0.9941 -6.8000

28
examples/example12/reference/bands.ni_down.im
View File

@ -11,9 +11,9 @@
-0.4725 0.8000
-0.2056 0.8000
-0.2056 0.8000
-1.1084 0.8000
-0.4857 0.8000
-0.5591 0.8000
-1.1084 0.8000
-1.1575 0.8000
-1.1575 0.8000
-0.4426 0.6000
@ -67,13 +67,13 @@
-1.1609 -1.0000
-1.1609 -1.0000
-0.3215 -1.2000
-0.4696 -1.2000
-1.2030 -1.2000
-0.4696 -1.2000
-1.1608 -1.2000
-1.1608 -1.2000
-0.2748 -1.4000
-0.5398 -1.4000
-1.2113 -1.4000
-0.5398 -1.4000
-1.1605 -1.4000
-1.1605 -1.4000
-0.2139 -1.6000
@ -98,21 +98,21 @@
-0.7278 -2.2000
-1.1579 -2.2000
-1.1579 -2.2000
-0.3220 -2.4000
-0.3220 -2.4000
-1.2508 -2.4000
-0.3220 -2.4000
-0.3220 -2.4000
-0.7625 -2.4000
-1.1568 -2.4000
-1.1568 -2.4000
-0.3850 -2.6000
-0.3850 -2.6000
-1.2583 -2.6000
-0.3850 -2.6000
-0.3850 -2.6000
-0.7942 -2.6000
-1.1555 -2.6000
-1.1555 -2.6000
-0.4386 -2.8000
-0.4386 -2.8000
-1.2657 -2.8000
-0.4386 -2.8000
-0.4386 -2.8000
-0.8234 -2.8000
-1.1540 -2.8000
-1.1540 -2.8000
@ -128,9 +128,9 @@
-0.8760 -3.2000
-1.1501 -3.2000
-1.1501 -3.2000
-0.5694 -3.4000
-0.5694 -3.4000
-1.2874 -3.4000
-0.5694 -3.4000
-0.5694 -3.4000
-0.8999 -3.4000
-1.1476 -3.4000
-1.1476 -3.4000
@ -168,13 +168,13 @@
-1.1281 -4.4000
-0.3360 -4.6000
-1.3285 -4.6000
-0.7756 -4.6000
-0.7756 -4.6000
-1.0199 -4.6000
-0.7756 -4.6000
-0.7756 -4.6000
-1.1219 -4.6000
-1.1219 -4.6000
-0.1511 -4.8000
-0.3862 -4.8000
-0.3863 -4.8000
-1.3351 -4.8000
-0.8083 -4.8000
-0.8083 -4.8000

126
examples/example12/reference/ni.cond.out
View File

@ -1,6 +1,6 @@
Program POST-PROC v.3.0 starts ...
Today is 17Oct2005 at 2:49:41
Today is 10Nov2005 at 2:55: 4
Reading file ni.save ... only dimensions
read complete
@ -171,137 +171,137 @@
Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.1758898 0.0000000 1.0000000
-0.1758903 0.0000000 1.0000000
Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.1903434 0.0000000 0.8000000
-0.1903439 0.0000000 0.8000000
Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.2048758 0.0000000 0.6000000
-0.2048763 0.0000000 0.6000000
Nchannels of the left tip = 3
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.0501791 0.0000000 0.4000000
-0.0501791 0.0000000 0.4000000
-0.2196205 0.0000000 0.4000000
-0.0501762 0.0000000 0.4000000
-0.0501762 0.0000000 0.4000000
-0.2196209 0.0000000 0.4000000
Nchannels of the left tip = 3
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.1683729 0.0000000 0.2000000
-0.1683729 0.0000000 0.2000000
-0.2347214 0.0000000 0.2000000
-0.1683720 0.0000000 0.2000000
-0.1683720 0.0000000 0.2000000
-0.2347218 0.0000000 0.2000000
Nchannels of the left tip = 4
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.2386318 0.0000000 0.0000000
-0.2386318 0.0000000 0.0000000
-0.2503480 0.0000000 0.0000000
-0.2866152 0.0000000 0.0000000
-0.2386311 0.0000000 0.0000000
-0.2386311 0.0000000 0.0000000
-0.2503484 0.0000000 0.0000000
-0.2866155 0.0000000 0.0000000
Nchannels of the left tip = 4
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.2667176 0.0000000 -0.2000000
-0.2979492 0.0000000 -0.2000000
-0.2979492 0.0000000 -0.2000000
-0.4506222 0.0000000 -0.2000000
-0.2667180 0.0000000 -0.2000000
-0.2979487 0.0000000 -0.2000000
-0.2979487 0.0000000 -0.2000000
-0.4506221 0.0000000 -0.2000000
Nchannels of the left tip = 4
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.2841310 0.0000000 -0.4000000
-0.3527695 0.0000000 -0.4000000
-0.3527695 0.0000000 -0.4000000
0.3964868 0.0000000 -0.4000000
-0.2841314 0.0000000 -0.4000000
-0.3527691 0.0000000 -0.4000000
-0.3527691 0.0000000 -0.4000000
0.3964861 0.0000000 -0.4000000
Nchannels of the left tip = 4
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.2035792 0.0000000 -0.6000000
-0.3030405 0.0000000 -0.6000000
-0.4059362 0.0000000 -0.6000000
-0.4059362 0.0000000 -0.6000000
0.2035782 0.0000000 -0.6000000
-0.3030409 0.0000000 -0.6000000
-0.4059358 0.0000000 -0.6000000
-0.4059358 0.0000000 -0.6000000
Nchannels of the left tip = 4
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.1623159 0.0000000 -0.8000000
-0.3241969 0.0000000 -0.8000000
-0.4592775 0.0000000 -0.8000000
-0.4592775 0.0000000 -0.8000000
-0.3241973 0.0000000 -0.8000000
-0.4592771 0.0000000 -0.8000000
-0.4592771 0.0000000 -0.8000000
Nchannels of the left tip = 4
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.2627761 0.0000000 -1.0000000
-0.3490306 0.0000000 -1.0000000
0.4856571 0.0000000 -1.0000000
0.4856571 0.0000000 -1.0000000
-0.3490310 0.0000000 -1.0000000
0.4856575 0.0000000 -1.0000000
0.4856575 0.0000000 -1.0000000
Nchannels of the left tip = 4
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.3469356 0.0000000 -1.2000000
-0.3809869 0.0000000 -1.2000000
0.4269777 0.0000000 -1.2000000
0.4269777 0.0000000 -1.2000000
-0.3469357 0.0000000 -1.2000000
-0.3809873 0.0000000 -1.2000000
0.4269782 0.0000000 -1.2000000
0.4269782 0.0000000 -1.2000000
Nchannels of the left tip = 4
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.3620913 0.0000000 -1.4000000
0.3620913 0.0000000 -1.4000000
-0.4354126 0.0000000 -1.4000000
-0.4433748 0.0000000 -1.4000000
0.3620917 0.0000000 -1.4000000
0.3620917 0.0000000 -1.4000000
-0.4354133 0.0000000 -1.4000000
-0.4433751 0.0000000 -1.4000000
Nchannels of the left tip = 2
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.2859301 0.0000000 -1.6000000
0.2859301 0.0000000 -1.6000000
0.2859306 0.0000000 -1.6000000
0.2859306 0.0000000 -1.6000000
Nchannels of the left tip = 2
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.1840391 0.0000000 -1.8000000
0.1840391 0.0000000 -1.8000000
0.1840397 0.0000000 -1.8000000
0.1840397 0.0000000 -1.8000000
Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.1429658 0.0000000 -2.0000000
-0.1429671 0.0000000 -2.0000000
Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.2399334 0.0000000 -2.2000000
-0.2399343 0.0000000 -2.2000000
Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.3130880 0.0000000 -2.4000000
-0.3130888 0.0000000 -2.4000000
Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.3774615 0.0000000 -2.6000000
-0.3774623 0.0000000 -2.6000000
Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.4380041 0.0000000 -2.8000000
-0.4380049 0.0000000 -2.8000000
Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.4974528 0.0000000 -3.0000000
-0.4974536 0.0000000 -3.0000000
Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.4420235 0.0000000 -3.2000000
0.4420226 0.0000000 -3.2000000
Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.3780098 0.0000000 -3.4000000
0.3780089 0.0000000 -3.4000000
Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.3067694 0.0000000 -3.6000000
0.3067682 0.0000000 -3.6000000
Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.2198829 0.0000000 -3.8000000
0.2198813 0.0000000 -3.8000000
Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.0714849 0.0000000 -4.0000000
0.0714801 0.0000000 -4.0000000
Nchannels of the left tip = 0
k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -314,20 +314,20 @@
Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.2224739 0.0000000 -4.8000000
-0.2224774 0.0000000 -4.8000000
PWCOND : 27.00s CPU time
PWCOND : 26.98s CPU time
init : 1.32s CPU
init : 1.33s CPU
poten : 0.01s CPU
local : 0.10s CPU
scatter_forw : 21.36s CPU ( 30 calls, 0.712 s avg)
integrals : 16.02s CPU ( 30 calls, 0.534 s avg)
rotatef : 1.49s CPU ( 720 calls, 0.002 s avg)
rotateb : 0.86s CPU ( 720 calls, 0.001 s avg)
scatter_forw : 21.29s CPU ( 30 calls, 0.710 s avg)
integrals : 15.94s CPU ( 30 calls, 0.531 s avg)
rotatef : 1.16s CPU ( 720 calls, 0.002 s avg)
rotateb : 0.90s CPU ( 720 calls, 0.001 s avg)
scatter_back : 1.76s CPU ( 30 calls, 0.059 s avg)
compbs : 4.21s CPU ( 30 calls, 0.140 s avg)
compbs : 4.25s CPU ( 30 calls, 0.142 s avg)
compbs_2 : 3.68s CPU ( 30 calls, 0.123 s avg)

178
examples/example12/reference/ni.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 2:49:27
Today is 10Nov2005 at 2:54:49
Ultrasoft (Vanderbilt) Pseudopotentials
@ -93,7 +93,7 @@
starting charge 19.99933, renormalised to 20.00000
Starting wfc are atomic + 2 random wfc
total cpu time spent up to now is 1.69 secs
total cpu time spent up to now is 1.70 secs
Self-consistent Calculation
@ -103,8 +103,8 @@
total cpu time spent up to now is 2.90 secs
total energy = -170.61734549 ryd
estimated scf accuracy < 1.83716812 ryd
total energy = -170.61740127 ryd
estimated scf accuracy < 1.83708194 ryd
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.00 Bohr mag/cell
@ -115,8 +115,8 @@
total cpu time spent up to now is 3.96 secs
total energy = -171.03859037 ryd
estimated scf accuracy < 2.02171359 ryd
total energy = -171.03862282 ryd
estimated scf accuracy < 2.02150826 ryd
total magnetization = 1.33 Bohr mag/cell
absolute magnetization = 1.53 Bohr mag/cell
@ -125,103 +125,103 @@
Davidson diagonalization with overlap
ethr = 9.19E-03, avg # of iterations = 1.4
total cpu time spent up to now is 4.99 secs
total cpu time spent up to now is 4.96 secs
total energy = -171.40332232 ryd
estimated scf accuracy < 0.08030262 ryd
total energy = -171.40353772 ryd
estimated scf accuracy < 0.08002235 ryd
total magnetization = 2.33 Bohr mag/cell
absolute magnetization = 2.43 Bohr mag/cell
iteration # 4 ecut= 25.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 4.02E-04, avg # of iterations = 1.2
ethr = 4.00E-04, avg # of iterations = 1.2
total cpu time spent up to now is 5.99 secs
total cpu time spent up to now is 5.95 secs
total energy = -171.42194666 ryd
estimated scf accuracy < 0.19037578 ryd
total energy = -171.42527504 ryd
estimated scf accuracy < 0.13303719 ryd
total magnetization = 1.33 Bohr mag/cell
absolute magnetization = 1.58 Bohr mag/cell
iteration # 5 ecut= 25.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 4.02E-04, avg # of iterations = 1.0
ethr = 4.00E-04, avg # of iterations = 1.0
total cpu time spent up to now is 6.98 secs
total cpu time spent up to now is 6.95 secs
total energy = -171.43759051 ryd
estimated scf accuracy < 0.02633248 ryd
total energy = -171.43728451 ryd
estimated scf accuracy < 0.03266762 ryd
total magnetization = 1.33 Bohr mag/cell
absolute magnetization = 1.56 Bohr mag/cell
iteration # 6 ecut= 25.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.32E-04, avg # of iterations = 1.0
ethr = 1.63E-04, avg # of iterations = 1.0
total cpu time spent up to now is 8.00 secs
total cpu time spent up to now is 7.95 secs
total energy = -171.43907015 ryd
estimated scf accuracy < 0.00198470 ryd
total energy = -171.43908209 ryd
estimated scf accuracy < 0.00196031 ryd
total magnetization = 1.33 Bohr mag/cell
absolute magnetization = 1.52 Bohr mag/cell
iteration # 7 ecut= 25.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 9.92E-06, avg # of iterations = 1.0
ethr = 9.80E-06, avg # of iterations = 1.0
total cpu time spent up to now is 9.00 secs
total cpu time spent up to now is 8.95 secs
total energy = -171.43925316 ryd
estimated scf accuracy < 0.00069928 ryd
total energy = -171.43925643 ryd
estimated scf accuracy < 0.00066046 ryd
total magnetization = 1.33 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
iteration # 8 ecut= 25.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 3.50E-06, avg # of iterations = 1.3
ethr = 3.30E-06, avg # of iterations = 1.2
total cpu time spent up to now is 10.02 secs
total cpu time spent up to now is 9.96 secs
total energy = -171.43933508 ryd
estimated scf accuracy < 0.00003044 ryd
total energy = -171.43933536 ryd
estimated scf accuracy < 0.00002570 ryd
total magnetization = 1.33 Bohr mag/cell
absolute magnetization = 1.46 Bohr mag/cell
iteration # 9 ecut= 25.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.52E-07, avg # of iterations = 1.3
ethr = 1.29E-07, avg # of iterations = 1.6
total cpu time spent up to now is 11.07 secs
total cpu time spent up to now is 11.01 secs
total energy = -171.43933999 ryd
estimated scf accuracy < 0.00000329 ryd
total energy = -171.43934017 ryd
estimated scf accuracy < 0.00000234 ryd
total magnetization = 1.33 Bohr mag/cell
absolute magnetization = 1.46 Bohr mag/cell
iteration # 10 ecut= 25.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.64E-08, avg # of iterations = 1.7
ethr = 1.17E-08, avg # of iterations = 1.7
total cpu time spent up to now is 12.13 secs
total cpu time spent up to now is 12.08 secs
total energy = -171.43934114 ryd
estimated scf accuracy < 0.00000101 ryd
total energy = -171.43934113 ryd
estimated scf accuracy < 0.00000097 ryd
total magnetization = 1.33 Bohr mag/cell
absolute magnetization = 1.46 Bohr mag/cell
iteration # 11 ecut= 25.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 5.03E-09, avg # of iterations = 1.0
ethr = 4.85E-09, avg # of iterations = 1.1
total cpu time spent up to now is 13.14 secs
total cpu time spent up to now is 13.10 secs
total energy = -171.43934125 ryd
estimated scf accuracy < 0.00000002 ryd
@ -231,9 +231,9 @@
iteration # 12 ecut= 25.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 9.41E-11, avg # of iterations = 1.7
ethr = 8.59E-11, avg # of iterations = 1.7
total cpu time spent up to now is 14.20 secs
total cpu time spent up to now is 14.16 secs
End of self-consistent calculation
@ -242,18 +242,18 @@
k = 0.1250 0.1250 0.1179 ( 288 PWs) bands (ev):
7.0679 10.7421 11.1474 12.3979 13.0137 13.0187 13.3235 13.8334
14.2238 14.5526 14.7978 18.3344 28.1020 28.4568
7.0678 10.7421 11.1474 12.3979 13.0137 13.0187 13.3235 13.8334
14.2239 14.5526 14.7979 18.3344 28.1020 28.4568
k = 0.1250 0.1250-0.3536 ( 288 PWs) bands (ev):
9.5335 9.5335 11.8076 11.8077 12.7985 12.7986 13.7198 13.7198
13.9090 13.9090 15.0340 15.0340 31.7597 31.7600
9.5335 9.5335 11.8076 11.8077 12.7985 12.7986 13.7198 13.7199
13.9090 13.9090 15.0340 15.0340 31.7597 31.7598
k = 0.1250 0.3750 0.1179 ( 286 PWs) bands (ev):
9.6807 11.2951 11.7923 12.0054 12.4444 12.7867 13.3307 13.6939
14.4580 14.7026 14.9079 19.6233 22.7160 28.6257
14.4580 14.7026 14.9080 19.6233 22.7160 28.6257
k = 0.1250 0.3750-0.3536 ( 282 PWs) bands (ev):
@ -262,26 +262,26 @@
k = 0.3750 0.3750 0.1179 ( 277 PWs) bands (ev):
10.4995 10.8438 11.1355 11.1760 13.3938 13.5757 14.4146 14.5521
10.4995 10.8438 11.1355 11.1760 13.3938 13.5758 14.4146 14.5521
14.6506 14.8184 16.3677 20.8181 24.7055 26.1262
k = 0.3750 0.3750-0.3536 ( 284 PWs) bands (ev):
11.5829 11.5829 11.7715 11.7716 12.0663 12.0663 13.9359 13.9360
14.5581 14.5583 19.7212 19.7212 24.9045 24.9046
11.5829 11.5829 11.7716 11.7716 12.0663 12.0663 13.9359 13.9360
14.5582 14.5583 19.7212 19.7212 24.9045 24.9046
------ SPIN DOWN ----------
k = 0.1250 0.1250 0.1179 ( 288 PWs) bands (ev):
7.1179 11.1561 11.8297 13.1174 13.7343 13.8275 13.9257 14.4777
7.1180 11.1562 11.8297 13.1174 13.7343 13.8275 13.9257 14.4777
14.8902 15.1891 15.6250 18.6812 28.3367 28.6585
k = 0.1250 0.1250-0.3536 ( 288 PWs) bands (ev):
9.6463 9.6464 12.5263 12.5263 13.4334 13.4334 14.5019 14.5019
14.5263 14.5264 15.7261 15.7261 31.9881 31.9882
14.5264 14.5264 15.7261 15.7261 31.9881 31.9882
k = 0.1250 0.3750 0.1179 ( 286 PWs) bands (ev):
@ -306,12 +306,12 @@
the Fermi energy is 15.4337 ev
! total energy = -171.43934125 ryd
estimated scf accuracy < 3.4E-09 ryd
estimated scf accuracy < 2.9E-09 ryd
band energy sum = 18.97127028 ryd
one-electron contribution = 1.17696668 ryd
hartree contribution = 28.49865848 ryd
xc contribution = -59.22644531 ryd
band energy sum = 18.97127766 ryd
one-electron contribution = 1.17697910 ryd
hartree contribution = 28.49864016 ryd
xc contribution = -59.22643940 ryd
ewald contribution = -141.88841449 ryd
correction for metals = -0.00010661 ryd
@ -322,46 +322,46 @@
Writing output data file ni.save
PWSCF : 14.22s CPU time
PWSCF : 14.18s CPU time
init_run : 1.59s CPU
electrons : 12.51s CPU
init_run : 1.61s CPU
electrons : 12.46s CPU
electrons : 12.51s CPU
c_bands : 4.31s CPU ( 12 calls, 0.359 s avg)
sum_band : 4.70s CPU ( 12 calls, 0.392 s avg)
v_of_rho : 0.27s CPU ( 13 calls, 0.021 s avg)
newd : 2.94s CPU ( 13 calls, 0.226 s avg)
mix_rho : 0.20s CPU ( 12 calls, 0.017 s avg)
electrons : 12.46s CPU
c_bands : 4.34s CPU ( 12 calls, 0.362 s avg)
sum_band : 4.61s CPU ( 12 calls, 0.384 s avg)
v_of_rho : 0.32s CPU ( 13 calls, 0.025 s avg)
newd : 2.91s CPU ( 13 calls, 0.224 s avg)
mix_rho : 0.21s CPU ( 12 calls, 0.017 s avg)
c_bands : 4.31s CPU ( 12 calls, 0.359 s avg)
init_us_2 : 0.10s CPU ( 300 calls, 0.000 s avg)
cegterg : 4.16s CPU ( 144 calls, 0.029 s avg)
c_bands : 4.34s CPU ( 12 calls, 0.362 s avg)
init_us_2 : 0.22s CPU ( 300 calls, 0.001 s avg)
cegterg : 4.08s CPU ( 144 calls, 0.028 s avg)
sum_band : 4.70s CPU ( 12 calls, 0.392 s avg)
becsum : 0.00s CPU ( 144 calls, 0.000 s avg)
addusdens : 3.34s CPU ( 12 calls, 0.278 s avg)
sum_band : 4.61s CPU ( 12 calls, 0.384 s avg)
becsum : 0.02s CPU ( 144 calls, 0.000 s avg)
addusdens : 3.37s CPU ( 12 calls, 0.281 s avg)
wfcrot : 0.14s CPU ( 12 calls, 0.012 s avg)
cegterg : 4.16s CPU ( 144 calls, 0.029 s avg)
h_psi : 2.88s CPU ( 366 calls, 0.008 s avg)
g_psi : 0.04s CPU ( 210 calls, 0.000 s avg)
overlap : 0.15s CPU ( 210 calls, 0.001 s avg)
cdiaghg : 0.43s CPU ( 354 calls, 0.001 s avg)
update : 0.07s CPU ( 210 calls, 0.000 s avg)
last : 0.06s CPU ( 144 calls, 0.000 s avg)
wfcrot : 0.12s CPU ( 12 calls, 0.010 s avg)
cegterg : 4.08s CPU ( 144 calls, 0.028 s avg)
h_psi : 2.91s CPU ( 368 calls, 0.008 s avg)
g_psi : 0.03s CPU ( 212 calls, 0.000 s avg)
overlap : 0.11s CPU ( 212 calls, 0.001 s avg)
cdiaghg : 0.35s CPU ( 356 calls, 0.001 s avg)
update : 0.08s CPU ( 212 calls, 0.000 s avg)
last : 0.08s CPU ( 144 calls, 0.001 s avg)
h_psi : 2.88s CPU ( 366 calls, 0.008 s avg)
init : 0.01s CPU ( 366 calls, 0.000 s avg)
firstfft : 1.17s CPU ( 4489 calls, 0.000 s avg)
secondfft : 1.19s CPU ( 4489 calls, 0.000 s avg)
add_vuspsi : 0.17s CPU ( 366 calls, 0.000 s avg)
s_psi : 0.19s CPU ( 366 calls, 0.001 s avg)
h_psi : 2.91s CPU ( 368 calls, 0.008 s avg)
init : 0.03s CPU ( 368 calls, 0.000 s avg)
firstfft : 1.20s CPU ( 4506 calls, 0.000 s avg)
secondfft : 1.06s CPU ( 4506 calls, 0.000 s avg)
add_vuspsi : 0.23s CPU ( 368 calls, 0.001 s avg)
s_psi : 0.24s CPU ( 368 calls, 0.001 s avg)
General routines
ccalbec : 0.32s CPU ( 510 calls, 0.001 s avg)
cft3 : 0.53s CPU ( 178 calls, 0.003 s avg)
cft3s : 2.77s CPU ( 11044 calls, 0.000 s avg)
ccalbec : 0.29s CPU ( 512 calls, 0.001 s avg)
cft3 : 0.51s CPU ( 178 calls, 0.003 s avg)
cft3s : 2.66s CPU ( 11078 calls, 0.000 s avg)
interpolate : 0.23s CPU ( 50 calls, 0.005 s avg)
davcio : 0.02s CPU ( 444 calls, 0.000 s avg)
davcio : 0.08s CPU ( 444 calls, 0.000 s avg)

284
examples/example14/reference/si.anh_G
View File

@ -13,185 +13,185 @@ Anharm at Gamma
modo: 1
1 1
-0.277555756156E-16 0.000000000000E+00 -0.832667268469E-16
0.000000000000E+00 0.971445146547E-16 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 0.383198249961E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.383198249961E+00
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.555111512313E-16 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 0.383198493598E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.383198493598E+00
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
1 2
-0.277555756156E-16 0.000000000000E+00 -0.513581318503E-33
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
-0.513581318503E-33 0.000000000000E+00 0.513581318503E-33
0.000000000000E+00 -0.385616785579E+00 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 -0.385616785579E+00
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 -0.385616709417E+00 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 -0.385616709417E+00
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
2 1
0.000000000000E+00 0.000000000000E+00 -0.832667268469E-16
0.000000000000E+00 0.138777878078E-15 0.000000000000E+00
0.832667268469E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.385616785579E+00 0.000000000000E+00
-0.832667268469E-16 0.000000000000E+00 -0.385616785579E+00
0.000000000000E+00 0.832667268469E-16 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.320988324065E-34 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.385616709417E+00 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 -0.385616709417E+00
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
2 2
0.832667268469E-16 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
-0.256790659252E-33 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 0.385616785579E+00 0.000000000000E+00
0.256790659252E-33 0.000000000000E+00 0.385616785579E+00
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 0.385616709417E+00 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.385616709417E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
modo: 2
1 1
-0.277555756156E-16 0.000000000000E+00 -0.832667268469E-16
0.000000000000E+00 0.383198249961E+00 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00
0.383198249961E+00 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
1 2
0.277555756156E-16 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 -0.385616785579E+00 0.000000000000E+00
0.555111512313E-16 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
-0.385616785579E+00 0.000000000000E+00 0.513581318503E-33
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
2 1
-0.111022302463E-15 0.000000000000E+00 -0.832667268469E-16
0.000000000000E+00 -0.385616785579E+00 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 0.138777878078E-15 0.000000000000E+00
-0.385616785579E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
2 2
0.555111512313E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.385616785579E+00 0.000000000000E+00
-0.832667268469E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
0.385616785579E+00 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 0.383198493598E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.111022302463E-15
0.000000000000E+00 0.111022302463E-15 0.000000000000E+00
0.383198493598E+00 0.000000000000E+00 0.111022302463E-15
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
1 2
0.138777878078E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.385616709417E+00 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
-0.385616709417E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
2 1
-0.138777878078E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.385616709417E+00 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.320988324065E-34 0.000000000000E+00
-0.385616709417E+00 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
2 2
0.000000000000E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.385616709417E+00 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.385616709417E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
modo: 3
1 1
-0.277555756156E-16 0.000000000000E+00 0.383198249961E+00
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
0.383198249961E+00 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.111022302463E-15
0.000000000000E+00 -0.124900090270E-15 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 0.383198493598E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.383198493598E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
1 2
-0.277555756156E-16 0.000000000000E+00 -0.385616785579E+00
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
-0.385616785579E+00 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
0.416333634234E-16 0.000000000000E+00 -0.513581318503E-33
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
2 1
0.555111512313E-16 0.000000000000E+00 -0.385616785579E+00
0.000000000000E+00 0.832667268469E-16 0.000000000000E+00
-0.385616785579E+00 0.000000000000E+00 -0.832667268469E-16
0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 -0.111022302463E-15
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
2 2
0.277555756156E-16 0.000000000000E+00 0.385616785579E+00
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
0.385616785579E+00 0.000000000000E+00 0.416333634234E-16
0.416333634234E-16 0.000000000000E+00 -0.385616709417E+00
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
-0.385616709417E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
2 1
0.138777878078E-16 0.000000000000E+00 -0.385616709417E+00
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
-0.385616709417E+00 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 0.320988324065E-34 0.000000000000E+00
0.416333634234E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.320988324065E-34 0.000000000000E+00
2 2
0.000000000000E+00 0.000000000000E+00 0.385616709417E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.385616709417E+00 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
modo: 4
1 1
-0.832667268469E-16 0.000000000000E+00 -0.832667268469E-16
0.000000000000E+00 -0.111022302463E-15 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.385616785579E+00 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 -0.385616785579E+00
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
1 2
-0.555111512313E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 0.832667268469E-16 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 0.385616785579E+00 0.000000000000E+00
-0.832667268469E-16 0.000000000000E+00 0.385616785579E+00
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
2 1
0.277555756156E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
0.555111512313E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.385616785579E+00 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 0.385616785579E+00
0.000000000000E+00 -0.385616709417E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.385616709417E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1 2
-0.138777878078E-16 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 0.641976648129E-34 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.385616709417E+00 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 0.385616709417E+00
0.000000000000E+00 0.641976648129E-34 0.000000000000E+00
2 1
-0.555111512313E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.385616709417E+00 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 0.385616709417E+00
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
2 2
-0.416333634234E-16 0.000000000000E+00 -0.971445146547E-16
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 0.971445146547E-16
0.000000000000E+00 -0.383198249961E+00 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 -0.383198249961E+00
0.000000000000E+00 -0.124900090270E-15 0.000000000000E+00
0.555111512313E-16 0.000000000000E+00 0.111022302463E-15
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.383198493598E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.383198493598E+00
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
modo: 5
1 1
0.277555756156E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.385616785579E+00 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
-0.385616785579E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.385616709417E+00 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.385616709417E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1 2
-0.555111512313E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 0.385616785579E+00 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
0.385616785579E+00 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
2 1
0.256790659252E-33 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.385616785579E+00 0.000000000000E+00
0.416333634234E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
0.385616785579E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.385616709417E+00 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 0.641976648129E-34 0.000000000000E+00
0.385616709417E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
2 1
-0.277555756156E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.385616709417E+00 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
0.385616709417E+00 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
2 2
0.416333634234E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.383198249961E+00 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
-0.383198249961E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 -0.383198493598E+00 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00
-0.383198493598E+00 0.000000000000E+00 0.832667268469E-16
0.000000000000E+00 0.832667268469E-16 0.000000000000E+00
modo: 6
1 1
-0.277555756156E-16 0.000000000000E+00 -0.385616785579E+00
0.555111512313E-16 0.000000000000E+00 -0.385616709417E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.385616709417E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.385616785579E+00 0.000000000000E+00 0.832667268469E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
1 2
0.555111512313E-16 0.000000000000E+00 0.385616785579E+00
0.000000000000E+00 0.832667268469E-16 0.000000000000E+00
0.385616785579E+00 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 0.385616709417E+00
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
0.385616709417E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.641976648129E-34 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
2 1
-0.256790659252E-33 0.000000000000E+00 0.385616785579E+00
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
0.385616785579E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
0.416333634234E-16 0.000000000000E+00 -0.138777878078E-16
-0.277555756156E-16 0.000000000000E+00 0.385616709417E+00
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
0.385616709417E+00 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
2 2
0.138777878078E-16 0.000000000000E+00 -0.383198249961E+00
0.000000000000E+00 0.971445146547E-16 0.000000000000E+00
-0.383198249961E+00 0.000000000000E+00 0.152655665886E-15
0.000000000000E+00 -0.971445146547E-16 0.000000000000E+00
0.416333634234E-16 0.000000000000E+00 0.124900090270E-15
0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.383198493598E+00
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
-0.383198493598E+00 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 0.832667268469E-16 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 -0.832667268469E-16
0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00

840
examples/example14/reference/si.anh_X
View File

@ -13,188 +13,188 @@ Anharm at the X-point
modo: 1
1 1
-0.277555756156E-16 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 0.340615116449E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.340615116449E+00
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.111022302463E-15 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.340617435555E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.340617435555E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1 2
-0.416333634234E-16 0.123259516441E-31 -0.416333634234E-16
0.369778549322E-31 -0.253155461436E+00 -0.408983420103E-15
0.138777878078E-16 -0.123259516441E-31 -0.138777878078E-16
-0.369778549322E-31 0.277555756156E-16 0.616297582204E-31
-0.253416818517E+00 -0.409405653001E-15 0.416333634234E-16
-0.616297582204E-31 -0.555111512313E-16 -0.862816615085E-31
2 1
0.971445146547E-16 -0.246519032882E-31 -0.416333634234E-16
0.110933564797E-30 -0.253416818517E+00 0.409405653001E-15
-0.277555756156E-16 0.000000000000E+00 -0.693889390391E-16
0.123259516441E-31 0.832667268469E-16 0.123259516441E-30
-0.253155461436E+00 0.408983420103E-15 0.416333634234E-16
0.184889274661E-30 0.277555756156E-16 -0.246519032882E-31
2 2
0.277555756156E-16 -0.493038065763E-31 0.000000000000E+00
0.369778549322E-31 -0.253155863552E+00 -0.408984070558E-15
0.138777878078E-16 0.000000000000E+00 0.832667268469E-16
0.616297582204E-31 0.416333634234E-16 -0.493038065763E-31
-0.253414430006E+00 -0.409401794284E-15 -0.277555756156E-16
-0.123259516441E-31 0.138777878078E-16 -0.493038065763E-31
2 1
0.832667268469E-16 0.493038065763E-31 0.000000000000E+00
0.739557098645E-31 -0.253414430006E+00 0.409401794284E-15
0.971445146547E-16 0.246519032882E-31 0.832667268469E-16
-0.986076131526E-31 0.693889390391E-16 0.184889274661E-30
-0.253155863552E+00 0.408984070558E-15 -0.555111512313E-16
0.493038065763E-31 0.416333634234E-16 -0.123259516441E-31
2 2
0.693889390391E-16 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
0.693889390391E-16 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 0.342222931110E+00 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 0.342222931110E+00
0.000000000000E+00 -0.111022302463E-15 0.000000000000E+00
0.555111512313E-16 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 0.342222874341E+00 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 0.342222874341E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
modo: 2
1 1
-0.555111512313E-16 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 0.340615116449E+00 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
0.340615116449E+00 0.000000000000E+00 -0.138777878078E-16
0.138777878078E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.340617435555E+00 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
0.340617435555E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1 2
-0.138777878078E-16 -0.369778549322E-31 -0.138777878078E-16
-0.123259516441E-31 -0.555111512313E-16 -0.123259516441E-31
0.416333634234E-16 -0.123259516441E-31 0.138777878078E-16
-0.369778549322E-31 -0.253155461436E+00 -0.408983420103E-15
-0.138777878078E-16 -0.739557098645E-31 -0.253416818517E+00
-0.409405653001E-15 0.000000000000E+00 -0.123259516441E-31
0.277555756156E-16 -0.493038065763E-31 0.000000000000E+00
0.369778549322E-31 -0.138777878078E-16 -0.986076131526E-31
-0.416333634234E-16 0.000000000000E+00 0.277555756156E-16
0.616297582204E-31 -0.253155863552E+00 -0.408984070558E-15
0.832667268469E-16 -0.369778549322E-31 -0.253414430006E+00
-0.409401794284E-15 0.416333634234E-16 0.000000000000E+00
2 1
0.416333634234E-16 0.000000000000E+00 0.138777878078E-16
0.862816615085E-31 0.277555756156E-16 0.739557098645E-31
-0.832667268469E-16 0.246519032882E-31 -0.138777878078E-16
-0.123259516441E-31 -0.253416818517E+00 0.409405653001E-15
0.138777878078E-16 0.135585468085E-30 -0.253155461436E+00
0.408983420103E-15 -0.277555756156E-16 -0.246519032882E-31
0.555111512313E-16 0.246519032882E-31 0.000000000000E+00
0.986076131526E-31 0.138777878078E-16 0.209541177949E-30
0.124900090270E-15 0.493038065763E-31 0.832667268469E-16
-0.246519032882E-31 -0.253414430006E+00 0.409401794284E-15
0.000000000000E+00 0.123259516441E-31 -0.253155863552E+00
0.408984070558E-15 -0.416333634234E-16 -0.369778549322E-31
2 2
0.416333634234E-16 0.000000000000E+00 0.111022302463E-15
0.000000000000E+00 0.342222931110E+00 0.000000000000E+00
0.971445146547E-16 0.000000000000E+00 0.832667268469E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
0.342222931110E+00 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.111022302463E-15 0.000000000000E+00
0.416333634234E-16 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 0.342222874341E+00 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 0.111022302463E-15 0.000000000000E+00
0.342222874341E+00 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
modo: 3
1 1
-0.555111512313E-16 0.000000000000E+00 0.357994253136E+00
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
0.357994253136E+00 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 0.138777878078E-16
0.138777878078E-16 0.000000000000E+00 0.357999117514E+00
0.000000000000E+00 0.111022302463E-15 0.000000000000E+00
0.357999117514E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1 2
-0.257061201617E+00 -0.415293309020E-15 0.138777878078E-16
-0.616297582204E-31 0.555111512313E-16 0.123259516441E-31
0.138777878078E-16 -0.123259516441E-31 -0.257061201617E+00
-0.415293309020E-15 0.832667268469E-16 -0.369778549322E-31
-0.693889390391E-16 0.739557098645E-31 -0.138777878078E-16
-0.616297582204E-31 -0.131328705725E+00 -0.212167111489E-15
-0.257058740736E+00 -0.415289333691E-15 0.111022302463E-15
-0.258844984526E-30 -0.416333634234E-16 0.493038065763E-31
0.693889390391E-16 -0.345126646034E-30 -0.257058740736E+00
-0.415289333691E-15 0.416333634234E-16 0.000000000000E+00
-0.832667268469E-16 0.369778549322E-31 0.277555756156E-16
-0.110933564797E-30 -0.131328416613E+00 -0.212166645839E-15
2 1
-0.257061201617E+00 0.415293309020E-15 -0.416333634234E-16
0.258844984526E-30 -0.277555756156E-16 0.739557098645E-31
0.277555756156E-16 0.271170936170E-30 -0.257061201617E+00
0.415293309020E-15 0.832667268469E-16 -0.246519032882E-31
-0.138777878078E-16 0.616297582204E-31 0.416333634234E-16
0.369778549322E-31 -0.131328705725E+00 0.212167111489E-15
-0.257058740736E+00 0.415289333691E-15 0.000000000000E+00
0.739557098645E-31 -0.138777878078E-16 -0.110933564797E-30
-0.138777878078E-16 0.246519032882E-31 -0.257058740736E+00
0.415289333691E-15 0.124900090270E-15 0.862816615085E-31
0.111022302463E-15 0.135585468085E-30 0.000000000000E+00
0.986076131526E-31 -0.131328416613E+00 0.212166645839E-15
2 2
-0.138777878078E-16 0.000000000000E+00 0.359774794433E+00
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
0.359774794433E+00 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
0.693889390391E-16 0.000000000000E+00 0.277555756156E-16
0.138777878078E-16 0.000000000000E+00 0.359775056709E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.359775056709E+00 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 -0.111022302463E-15 0.000000000000E+00
0.416333634234E-16 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
modo: 4
1 1
0.000000000000E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
0.832667268469E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.342222931110E+00 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 -0.342222931110E+00
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00
-0.124900090270E-15 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 -0.342222874341E+00 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 -0.342222874341E+00
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
1 2
-0.416333634234E-16 -0.616297582204E-31 -0.693889390391E-16
-0.246519032882E-31 0.253416818517E+00 0.409405654496E-15
0.277555756156E-16 -0.616297582204E-31 0.693889390391E-16
-0.246519032882E-31 -0.416333634234E-16 0.147911419729E-30
0.253155461436E+00 0.408983420422E-15 -0.693889390391E-16
0.739557098645E-31 0.416333634234E-16 0.000000000000E+00
0.277555756156E-16 -0.493038065763E-31 0.000000000000E+00
-0.616297582204E-31 0.253414430006E+00 0.409401795730E-15
0.138777878078E-16 -0.246519032882E-31 0.555111512313E-16
-0.862816615085E-31 -0.555111512313E-16 0.135585468085E-30
0.253155863552E+00 0.408984069239E-15 -0.555111512313E-16
0.160237371373E-30 0.000000000000E+00 -0.369778549322E-31
2 1
0.000000000000E+00 -0.616297582204E-31 0.555111512313E-16
-0.246519032882E-31 0.253155461436E+00 -0.408983420422E-15
-0.277555756156E-16 0.123259516441E-31 0.000000000000E+00
-0.493038065763E-31 0.555111512313E-16 0.369778549322E-31
0.253416818517E+00 -0.409405654496E-15 0.000000000000E+00
-0.147911419729E-30 -0.277555756156E-16 0.616297582204E-31
0.000000000000E+00 -0.986076131526E-31 -0.138777878078E-16
-0.369778549322E-31 0.253155863552E+00 -0.408984069239E-15
0.138777878078E-16 -0.739557098645E-31 0.138777878078E-16
-0.110933564797E-30 -0.693889390391E-16 -0.616297582204E-31
0.253414430006E+00 -0.409401795730E-15 -0.971445146547E-16
-0.123259516441E-31 -0.138777878078E-16 0.123259516441E-31
2 2
0.416333634234E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 -0.340615116449E+00 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 -0.340615116449E+00
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
0.693889390391E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.340617435555E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.340617435555E+00
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
modo: 5
1 1
0.277555756156E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.342222931110E+00 0.000000000000E+00
0.555111512313E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
-0.342222931110E+00 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
0.416333634234E-16 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 -0.342222874341E+00 0.000000000000E+00
-0.693889390391E-16 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
-0.342222874341E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
1 2
0.138777878078E-16 -0.110933564797E-30 -0.416333634234E-16
-0.246519032882E-31 -0.971445146547E-16 0.986076131526E-31
0.277555756156E-16 -0.110933564797E-30 0.416333634234E-16
-0.246519032882E-31 0.253416818517E+00 0.409405654496E-15
0.000000000000E+00 0.862816615085E-31 0.253155461436E+00
0.408983420422E-15 0.693889390391E-16 -0.493038065763E-31
0.277555756156E-16 -0.739557098645E-31 0.000000000000E+00
-0.369778549322E-31 0.555111512313E-16 0.369778549322E-31
0.138777878078E-16 0.000000000000E+00 0.555111512313E-16
-0.123259516441E-31 0.253414430006E+00 0.409401795730E-15
0.138777878078E-16 0.986076131526E-31 0.253155863552E+00
0.408984069239E-15 0.555111512313E-16 0.369778549322E-31
2 1
0.277555756156E-16 -0.616297582204E-31 0.277555756156E-16
0.246519032882E-31 0.277555756156E-16 -0.616297582204E-31
0.000000000000E+00 -0.369778549322E-31 -0.277555756156E-16
-0.493038065763E-31 0.253155461436E+00 -0.408983420422E-15
0.138777878078E-16 -0.123259516441E-31 0.253416818517E+00
-0.409405654496E-15 -0.277555756156E-16 0.369778549322E-31
0.277555756156E-16 -0.246519032882E-31 0.138777878078E-16
0.369778549322E-31 -0.416333634234E-16 -0.110933564797E-30
-0.138777878078E-16 -0.493038065763E-31 -0.138777878078E-16
-0.862816615085E-31 0.253155863552E+00 -0.408984069239E-15
0.416333634234E-16 -0.160237371373E-30 0.253414430006E+00
-0.409401795730E-15 0.138777878078E-16 -0.110933564797E-30
2 2
0.416333634234E-16 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 -0.340615116449E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
-0.340615116449E+00 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.340617435555E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 -0.124900090270E-15 0.000000000000E+00
-0.340617435555E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.693889390391E-16 0.000000000000E+00
modo: 6
1 1
-0.555111512313E-16 0.000000000000E+00 -0.359774794433E+00
0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00
-0.359774794433E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 -0.359775056709E+00
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
-0.359775056709E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
1 2
0.257061201617E+00 0.415293310426E-15 -0.138777878078E-16
0.221867129593E-30 0.416333634234E-16 0.493038065763E-31
0.277555756156E-16 0.283496887814E-30 0.257061201617E+00
0.415293310426E-15 0.138777878078E-16 0.493038065763E-31
0.000000000000E+00 0.110933564797E-30 -0.138777878078E-16
-0.123259516441E-30 0.131328705725E+00 0.212167113350E-15
0.257058740736E+00 0.415289334440E-15 0.000000000000E+00
0.135585468085E-30 0.000000000000E+00 -0.369778549322E-31
0.138777878078E-16 0.123259516441E-30 0.257058740736E+00
0.415289334440E-15 -0.555111512313E-16 -0.616297582204E-31
0.416333634234E-16 -0.493038065763E-31 0.555111512313E-16
0.616297582204E-31 0.131328416613E+00 0.212166644856E-15
2 1
0.257061201617E+00 -0.415293310426E-15 0.000000000000E+00
-0.123259516441E-30 0.277555756156E-16 -0.369778549322E-31
-0.277555756156E-16 -0.123259516441E-31 0.257061201617E+00
-0.415293310426E-15 -0.555111512313E-16 0.135585468085E-30
0.138777878078E-16 -0.862816615085E-31 0.000000000000E+00
-0.493038065763E-31 0.131328705725E+00 -0.212167113350E-15
0.257058740736E+00 -0.415289334440E-15 -0.693889390391E-16
-0.382104500966E-30 0.416333634234E-16 0.123259516441E-31
-0.416333634234E-16 -0.271170936170E-30 0.257058740736E+00
-0.415289334440E-15 -0.693889390391E-16 -0.616297582204E-31
-0.416333634234E-16 -0.616297582204E-31 -0.971445146547E-16
-0.616297582204E-31 0.131328416613E+00 -0.212166644856E-15
2 2
0.138777878078E-16 0.000000000000E+00 -0.357994253136E+00
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
-0.357994253136E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 -0.357999117514E+00
0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00
-0.357999117514E+00 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 0.124900090270E-15 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00
Third derivative in cartesian axes
@ -204,188 +204,188 @@ Anharm at the X-point
modo: 1
1 1
0.138777878078E-16 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 0.111022302463E-15 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.357994253136E+00 0.000000000000E+00
0.416333634234E-16 0.000000000000E+00 0.357994253136E+00
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
-0.111022302463E-15 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
-0.138777878078E-15 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 0.357999117514E+00 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 0.357999117514E+00
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
1 2
-0.131328705725E+00 -0.212167111489E-15 0.138777878078E-16
0.000000000000E+00 0.138777878078E-16 -0.493038065763E-31
0.693889390391E-16 0.147911419729E-30 -0.257061201617E+00
-0.415293309020E-15 0.138777878078E-16 -0.739557098645E-31
-0.416333634234E-16 -0.147911419729E-30 0.416333634234E-16
-0.197215226305E-30 -0.257061201617E+00 -0.415293309020E-15
-0.131328416613E+00 -0.212166645839E-15 0.000000000000E+00
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
-0.416333634234E-16 -0.986076131526E-31 -0.257058740736E+00
-0.415289333691E-15 -0.971445146547E-16 -0.394430452611E-30
-0.693889390391E-16 0.493038065763E-31 -0.111022302463E-15
-0.394430452611E-30 -0.257058740736E+00 -0.415289333691E-15
2 1
-0.131328705725E+00 0.212167111489E-15 -0.693889390391E-16
-0.493038065763E-31 -0.416333634234E-16 0.123259516441E-30
0.138777878078E-16 -0.246519032882E-31 -0.257061201617E+00
0.415293309020E-15 -0.693889390391E-16 0.369778549322E-30
-0.416333634234E-16 -0.739557098645E-31 -0.693889390391E-16
0.246519032882E-30 -0.257061201617E+00 0.415293309020E-15
-0.131328416613E+00 0.212166645839E-15 -0.277555756156E-16
0.246519032882E-31 -0.138777878078E-16 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 -0.257058740736E+00
0.415289333691E-15 0.000000000000E+00 0.320474742746E-30
-0.277555756156E-16 -0.246519032882E-31 -0.555111512313E-16
0.271170936170E-30 -0.257058740736E+00 0.415289333691E-15
2 2
-0.277555756156E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.111022302463E-15 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 0.359774794433E+00 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 0.359774794433E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.359775056709E+00 0.000000000000E+00
-0.693889390391E-16 0.000000000000E+00 0.359775056709E+00
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
modo: 2
1 1
0.416333634234E-16 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 0.340615116449E+00 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.340615116449E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 0.340617435555E+00 0.000000000000E+00
-0.111022302463E-15 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 -0.971445146547E-16 0.000000000000E+00
0.340617435555E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
1 2
0.138777878078E-16 0.000000000000E+00 -0.253416818517E+00
-0.409405653001E-15 -0.138777878078E-16 -0.986076131526E-31
-0.253155461436E+00 -0.408983420103E-15 -0.693889390391E-16
0.986076131526E-31 -0.416333634234E-16 0.493038065763E-31
-0.416333634234E-16 0.000000000000E+00 -0.138777878078E-16
-0.986076131526E-31 -0.693889390391E-16 -0.246519032882E-31
0.416333634234E-16 0.000000000000E+00 -0.253414430006E+00
-0.409401794284E-15 0.138777878078E-16 0.000000000000E+00
-0.253155863552E+00 -0.408984070558E-15 -0.555111512313E-16
-0.147911419729E-30 -0.138777878078E-16 0.493038065763E-31
-0.416333634234E-16 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 0.693889390391E-16 0.739557098645E-31
2 1
0.138777878078E-16 -0.986076131526E-31 -0.253155461436E+00
0.408983420103E-15 -0.693889390391E-16 0.123259516441E-30
-0.253416818517E+00 0.409405653001E-15 -0.138777878078E-16
-0.493038065763E-31 -0.138777878078E-16 0.739557098645E-31
-0.416333634234E-16 0.123259516441E-30 0.416333634234E-16
-0.493038065763E-31 0.416333634234E-16 -0.739557098645E-31
0.555111512313E-16 -0.739557098645E-31 -0.253155863552E+00
0.408984070558E-15 -0.138777878078E-16 -0.246519032882E-31
-0.253414430006E+00 0.409401794284E-15 0.111022302463E-15
0.246519032882E-31 -0.111022302463E-15 0.000000000000E+00
0.277555756156E-16 0.246519032882E-31 -0.555111512313E-16
0.246519032882E-31 0.555111512313E-16 -0.739557098645E-31
2 2
0.000000000000E+00 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 0.342222931110E+00 0.000000000000E+00
0.138777878078E-15 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 0.138777878078E-15 0.000000000000E+00
0.342222931110E+00 0.000000000000E+00 -0.138777878078E-16
-0.138777878078E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.342222874341E+00 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.342222874341E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
modo: 3
1 1
-0.138777878078E-16 0.000000000000E+00 0.340615116449E+00
0.000000000000E+00 0.111022302463E-15 0.000000000000E+00
0.340615116449E+00 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 0.340617435555E+00
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
0.340617435555E+00 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
0.555111512313E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
1 2
0.416333634234E-16 0.000000000000E+00 0.138777878078E-16
-0.986076131526E-31 -0.253416818517E+00 -0.409405653001E-15
0.693889390391E-16 0.000000000000E+00 -0.971445146547E-16
-0.986076131526E-31 0.693889390391E-16 0.000000000000E+00
-0.253155461436E+00 -0.408983420103E-15 0.971445146547E-16
0.000000000000E+00 -0.138777878078E-16 -0.246519032882E-31
-0.138777878078E-16 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 -0.253414430006E+00 -0.409401794284E-15
-0.971445146547E-16 -0.986076131526E-31 0.000000000000E+00
0.493038065763E-31 -0.416333634234E-16 -0.493038065763E-31
-0.253155863552E+00 -0.408984070558E-15 -0.555111512313E-16
0.000000000000E+00 0.416333634234E-16 -0.493038065763E-31
2 1
0.138777878078E-16 0.493038065763E-31 -0.693889390391E-16
0.147911419729E-30 -0.253155461436E+00 0.408983420103E-15
-0.416333634234E-16 0.123259516441E-30 -0.416333634234E-16
0.493038065763E-31 0.416333634234E-16 -0.246519032882E-31
-0.253416818517E+00 0.409405653001E-15 -0.693889390391E-16
-0.493038065763E-31 0.138777878078E-16 0.147911419729E-30
0.416333634234E-16 0.739557098645E-31 -0.277555756156E-16
-0.739557098645E-31 -0.253155863552E+00 0.408984070558E-15
-0.138777878078E-16 0.986076131526E-31 -0.555111512313E-16
-0.246519032882E-31 0.555111512313E-16 0.000000000000E+00
-0.253414430006E+00 0.409401794284E-15 0.000000000000E+00
-0.246519032882E-31 0.277555756156E-16 0.123259516441E-30
2 2
0.000000000000E+00 0.000000000000E+00 0.342222931110E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.342222931110E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.138777878078E-15 0.000000000000E+00
0.693889390391E-16 0.000000000000E+00 0.138777878078E-16
0.138777878078E-16 0.000000000000E+00 0.342222874341E+00
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
0.342222874341E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
modo: 4
1 1
0.693889390391E-16 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 0.152655665886E-15 0.000000000000E+00
0.555111512313E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.359774794433E+00 0.000000000000E+00
-0.832667268469E-16 0.000000000000E+00 -0.359774794433E+00
0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00
0.124900090270E-15 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 0.971445146547E-16 0.000000000000E+00
0.111022302463E-15 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 -0.359775056709E+00 0.000000000000E+00
0.693889390391E-16 0.000000000000E+00 -0.359775056709E+00
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
1 2
0.131328705725E+00 0.212167113350E-15 -0.277555756156E-16
0.493038065763E-31 0.971445146547E-16 -0.493038065763E-31
0.138777878078E-16 0.000000000000E+00 0.257061201617E+00
0.415293310426E-15 0.277555756156E-16 0.197215226305E-30
0.277555756156E-16 -0.246519032882E-31 0.277555756156E-16
0.295822839458E-30 0.257061201617E+00 0.415293310426E-15
0.131328416613E+00 0.212166644856E-15 -0.555111512313E-16
0.739557098645E-31 0.000000000000E+00 -0.493038065763E-31
0.971445146547E-16 0.493038065763E-31 0.257058740736E+00
0.415289334440E-15 0.000000000000E+00 0.493038065763E-31
-0.971445146547E-16 0.493038065763E-31 -0.555111512313E-16
0.739557098645E-31 0.257058740736E+00 0.415289334440E-15
2 1
0.131328705725E+00 -0.212167113350E-15 0.555111512313E-16
0.493038065763E-31 0.138777878078E-16 -0.246519032882E-31
0.000000000000E+00 0.493038065763E-31 0.257061201617E+00
-0.415293310426E-15 0.555111512313E-16 0.246519032882E-31
-0.555111512313E-16 0.000000000000E+00 0.277555756156E-16
0.493038065763E-31 0.257061201617E+00 -0.415293310426E-15
0.131328416613E+00 -0.212166644856E-15 0.000000000000E+00
0.493038065763E-31 0.555111512313E-16 0.493038065763E-31
0.277555756156E-16 -0.246519032882E-31 0.257058740736E+00
-0.415289334440E-15 0.555111512313E-16 -0.493038065763E-31
0.971445146547E-16 0.493038065763E-31 0.832667268469E-16
-0.493038065763E-31 0.257058740736E+00 -0.415289334440E-15
2 2
0.555111512313E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 0.000000000000E+00 0.971445146547E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.357994253136E+00 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 -0.357994253136E+00
-0.277555756156E-16 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 -0.357999117514E+00 0.000000000000E+00
-0.693889390391E-16 0.000000000000E+00 -0.357999117514E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
modo: 5
1 1
0.124900090270E-15 0.000000000000E+00 0.124900090270E-15
0.000000000000E+00 -0.342222931110E+00 0.000000000000E+00
0.555111512313E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.124900090270E-15 0.000000000000E+00
-0.342222931110E+00 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
0.693889390391E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.342222874341E+00 0.000000000000E+00
0.111022302463E-15 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
-0.342222874341E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
1 2
0.000000000000E+00 0.739557098645E-31 0.253155461436E+00
0.408983420422E-15 0.416333634234E-16 0.986076131526E-31
0.253416818517E+00 0.409405654496E-15 -0.277555756156E-16
-0.493038065763E-31 0.277555756156E-16 0.493038065763E-31
0.277555756156E-16 0.986076131526E-31 -0.277555756156E-16
0.493038065763E-31 0.277555756156E-16 -0.739557098645E-31
-0.416333634234E-16 0.493038065763E-31 0.253155863552E+00
0.408984069239E-15 0.277555756156E-16 0.493038065763E-31
0.253414430006E+00 0.409401795730E-15 0.555111512313E-16
0.246519032882E-31 0.000000000000E+00 -0.493038065763E-31
-0.138777878078E-16 0.197215226305E-30 -0.555111512313E-16
0.246519032882E-31 0.555111512313E-16 0.147911419729E-30
2 1
0.277555756156E-16 0.000000000000E+00 0.253416818517E+00
-0.409405654496E-15 -0.138777878078E-16 0.739557098645E-31
0.253155461436E+00 -0.408983420422E-15 0.000000000000E+00
0.986076131526E-31 0.277555756156E-16 0.493038065763E-31
-0.277555756156E-16 0.986076131526E-31 0.000000000000E+00
-0.493038065763E-31 0.416333634234E-16 -0.246519032882E-31
0.277555756156E-16 0.000000000000E+00 0.253414430006E+00
-0.409401795730E-15 0.832667268469E-16 0.493038065763E-31
0.253155863552E+00 -0.408984069239E-15 -0.277555756156E-16
0.197215226305E-30 -0.277555756156E-16 -0.493038065763E-31
0.971445146547E-16 0.147911419729E-30 0.277555756156E-16
0.493038065763E-31 0.416333634234E-16 0.493038065763E-31
2 2
0.277555756156E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.340615116449E+00 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 -0.832667268469E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
-0.340615116449E+00 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 0.000000000000E+00 0.971445146547E-16
0.000000000000E+00 -0.340617435555E+00 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
-0.340617435555E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
modo: 6
1 1
-0.693889390391E-16 0.000000000000E+00 -0.342222931110E+00
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
-0.342222931110E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.124900090270E-15 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 -0.693889390391E-16
0.138777878078E-16 0.000000000000E+00 -0.342222874341E+00
0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00
-0.342222874341E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
0.693889390391E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
1 2
-0.277555756156E-16 0.739557098645E-31 -0.277555756156E-16
0.147911419729E-30 0.253155461436E+00 0.408983420422E-15
-0.416333634234E-16 0.986076131526E-31 0.277555756156E-16
0.493038065763E-31 -0.832667268469E-16 -0.986076131526E-31
0.253416818517E+00 0.409405654496E-15 -0.277555756156E-16
0.493038065763E-31 -0.277555756156E-16 0.246519032882E-31
-0.138777878078E-16 0.000000000000E+00 0.000000000000E+00
-0.246519032882E-31 0.253155863552E+00 0.408984069239E-15
0.416333634234E-16 0.147911419729E-30 0.000000000000E+00
-0.246519032882E-31 0.000000000000E+00 0.986076131526E-31
0.253414430006E+00 0.409401795730E-15 0.555111512313E-16
0.246519032882E-31 0.000000000000E+00 -0.147911419729E-30
2 1
0.693889390391E-16 -0.493038065763E-31 0.000000000000E+00
0.000000000000E+00 0.253416818517E+00 -0.409405654496E-15
0.000000000000E+00 0.986076131526E-31 0.000000000000E+00
-0.986076131526E-31 0.277555756156E-16 0.000000000000E+00
0.253155461436E+00 -0.408983420422E-15 0.000000000000E+00
0.493038065763E-31 -0.416333634234E-16 0.246519032882E-31
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.986076131526E-31 0.253414430006E+00 -0.409401795730E-15
0.832667268469E-16 0.739557098645E-31 -0.832667268469E-16
0.000000000000E+00 0.555111512313E-16 -0.493038065763E-31
0.253155863552E+00 -0.408984069239E-15 -0.277555756156E-16
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
2 2
0.555111512313E-16 0.000000000000E+00 -0.340615116449E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.340615116449E+00 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.340617435555E+00
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
-0.340617435555E+00 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
Third derivative in cartesian axes
@ -395,185 +395,185 @@ Anharm at the X-point
modo: 1
1 1
0.138777878078E-16 0.000000000000E+00 -0.138777878078E-16
0.277555756156E-16 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.693889390391E-16 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 0.340617435555E+00 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.340617435555E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 0.340615116449E+00 0.000000000000E+00
0.416333634234E-16 0.000000000000E+00 0.340615116449E+00
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
1 2
0.138777878078E-16 0.493038065763E-31 -0.253155461436E+00
-0.408983420103E-15 -0.971445146547E-16 0.000000000000E+00
-0.253416818517E+00 -0.409405653001E-15 0.971445146547E-16
0.493038065763E-31 -0.138777878078E-16 -0.493038065763E-31
-0.138777878078E-16 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 -0.693889390391E-16 0.493038065763E-31
-0.416333634234E-16 -0.246519032882E-31 -0.253155863552E+00
-0.408984070558E-15 -0.416333634234E-16 -0.246519032882E-31
-0.253414430006E+00 -0.409401794284E-15 0.277555756156E-16
-0.493038065763E-31 0.416333634234E-16 0.739557098645E-31
-0.693889390391E-16 -0.246519032882E-31 0.000000000000E+00
0.000000000000E+00 -0.416333634234E-16 0.493038065763E-31
2 1
0.000000000000E+00 0.246519032882E-31 -0.253416818517E+00
0.409405653001E-15 0.138777878078E-16 0.246519032882E-31
-0.253155461436E+00 0.408983420103E-15 -0.277555756156E-16
-0.246519032882E-31 -0.138777878078E-16 0.123259516441E-30
-0.277555756156E-16 -0.739557098645E-31 0.555111512313E-16
0.739557098645E-31 0.416333634234E-16 0.000000000000E+00
-0.277555756156E-16 0.246519032882E-31 -0.253414430006E+00
0.409401794284E-15 0.000000000000E+00 0.000000000000E+00
-0.253155863552E+00 0.408984070558E-15 -0.277555756156E-16
0.123259516441E-30 0.277555756156E-16 0.000000000000E+00
-0.277555756156E-16 -0.246519032882E-31 0.277555756156E-16
0.739557098645E-31 -0.277555756156E-16 0.739557098645E-31
2 2
0.416333634234E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.971445146547E-16 0.000000000000E+00
-0.138777878078E-15 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 0.342222931110E+00 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.342222931110E+00
0.000000000000E+00 0.971445146547E-16 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 0.342222874341E+00 0.000000000000E+00
0.416333634234E-16 0.000000000000E+00 0.342222874341E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
modo: 2
1 1
0.138777878078E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.357994253136E+00 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
0.357994253136E+00 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
0.555111512313E-16 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 0.357999117514E+00 0.000000000000E+00
0.971445146547E-16 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 -0.111022302463E-15 0.000000000000E+00
0.357999117514E+00 0.000000000000E+00 -0.971445146547E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1 2
-0.257061201617E+00 -0.415293309020E-15 -0.138777878078E-16
-0.986076131526E-31 0.138777878078E-16 0.000000000000E+00
0.138777878078E-16 0.493038065763E-31 -0.131328705725E+00
-0.212167111489E-15 0.416333634234E-16 0.000000000000E+00
-0.138777878078E-16 0.493038065763E-31 -0.693889390391E-16
-0.147911419729E-30 -0.257061201617E+00 -0.415293309020E-15
-0.257058740736E+00 -0.415289333691E-15 0.277555756156E-16
0.493038065763E-31 0.416333634234E-16 -0.123259516441E-30
0.152655665886E-15 0.739557098645E-31 -0.131328416613E+00
-0.212166645839E-15 -0.416333634234E-16 -0.246519032882E-31
0.138777878078E-16 -0.123259516441E-30 -0.277555756156E-16
0.000000000000E+00 -0.257058740736E+00 -0.415289333691E-15
2 1
-0.257061201617E+00 0.415293309020E-15 -0.555111512313E-16
0.246519032882E-31 0.416333634234E-16 0.320474742746E-30
0.555111512313E-16 0.246519032882E-31 -0.131328705725E+00
0.212167111489E-15 0.138777878078E-16 -0.739557098645E-31
-0.555111512313E-16 0.221867129593E-30 0.000000000000E+00
-0.123259516441E-30 -0.257061201617E+00 0.415293309020E-15
-0.257058740736E+00 0.415289333691E-15 -0.832667268469E-16
0.246519032882E-31 0.555111512313E-16 0.246519032882E-31
0.000000000000E+00 0.246519032882E-31 -0.131328416613E+00
0.212166645839E-15 -0.277555756156E-16 -0.246519032882E-31
-0.277555756156E-16 0.246519032882E-31 -0.277555756156E-16
0.246519032882E-31 -0.257058740736E+00 0.415289333691E-15
2 2
-0.416333634234E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.359774794433E+00 0.000000000000E+00
-0.166533453694E-15 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00
0.359774794433E+00 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
0.555111512313E-16 0.000000000000E+00 0.971445146547E-16
0.000000000000E+00 0.359775056709E+00 0.000000000000E+00
0.416333634234E-16 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
0.359775056709E+00 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
modo: 3
1 1
-0.138777878078E-16 0.000000000000E+00 0.340615116449E+00
0.000000000000E+00 0.000000000000E+00 0.340617435555E+00
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
0.340617435555E+00 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 0.111022302463E-15 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.971445146547E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.340615116449E+00 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
0.416333634234E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
1 2
0.693889390391E-16 -0.493038065763E-31 0.138777878078E-16
0.986076131526E-31 -0.971445146547E-16 -0.986076131526E-31
0.416333634234E-16 -0.493038065763E-31 -0.138777878078E-16
-0.493038065763E-31 -0.253416818517E+00 -0.409405653001E-15
0.693889390391E-16 -0.986076131526E-31 -0.253155461436E+00
-0.408983420103E-15 0.416333634234E-16 -0.493038065763E-31
-0.416333634234E-16 0.246519032882E-31 0.832667268469E-16
0.493038065763E-31 -0.416333634234E-16 -0.246519032882E-31
0.138777878078E-16 0.246519032882E-31 -0.277555756156E-16
0.493038065763E-31 -0.253414430006E+00 -0.409401794284E-15
0.416333634234E-16 0.246519032882E-31 -0.253155863552E+00
-0.408984070558E-15 -0.416333634234E-16 0.493038065763E-31
2 1
0.555111512313E-16 0.246519032882E-31 0.832667268469E-16
0.123259516441E-30 0.138777878078E-16 -0.246519032882E-31
0.000000000000E+00 0.172563323017E-30 -0.277555756156E-16
-0.739557098645E-31 -0.253155461436E+00 0.408983420103E-15
0.555111512313E-16 -0.739557098645E-31 -0.253416818517E+00
0.409405653001E-15 0.416333634234E-16 0.000000000000E+00
-0.277555756156E-16 0.246519032882E-31 0.277555756156E-16
-0.246519032882E-31 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 -0.246519032882E-31 -0.832667268469E-16
-0.123259516441E-30 -0.253155863552E+00 0.408984070558E-15
-0.277555756156E-16 -0.246519032882E-31 -0.253414430006E+00
0.409401794284E-15 -0.277555756156E-16 0.739557098645E-31
2 2
0.138777878078E-16 0.000000000000E+00 0.342222931110E+00
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
0.342222931110E+00 0.000000000000E+00 -0.832667268469E-16
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.342222874341E+00
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
0.342222874341E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 -0.111022302463E-15 0.000000000000E+00
modo: 4
1 1
0.277555756156E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 -0.342222931110E+00 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 -0.342222931110E+00
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.342222874341E+00 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 -0.342222874341E+00
0.000000000000E+00 0.693889390391E-16 0.000000000000E+00
1 2
-0.416333634234E-16 0.000000000000E+00 0.253416818517E+00
0.409405654496E-15 -0.416333634234E-16 0.493038065763E-31
0.253155461436E+00 0.408983420422E-15 -0.416333634234E-16
-0.493038065763E-31 -0.138777878078E-16 0.123259516441E-30
0.693889390391E-16 -0.986076131526E-31 -0.138777878078E-16
0.197215226305E-30 0.416333634234E-16 0.000000000000E+00
-0.138777878078E-16 0.246519032882E-31 0.253414430006E+00
0.409401795730E-15 0.277555756156E-16 -0.246519032882E-31
0.253155863552E+00 0.408984069239E-15 -0.111022302463E-15
-0.172563323017E-30 0.277555756156E-16 0.123259516441E-30
-0.138777878078E-16 -0.246519032882E-31 -0.277555756156E-16
0.123259516441E-30 -0.416333634234E-16 -0.493038065763E-31
2 1
-0.138777878078E-16 -0.246519032882E-31 0.253155461436E+00
-0.408983420422E-15 -0.138777878078E-16 -0.246519032882E-31
0.253416818517E+00 -0.409405654496E-15 -0.416333634234E-16
0.739557098645E-31 -0.416333634234E-16 -0.123259516441E-30
0.138777878078E-16 -0.739557098645E-31 0.138777878078E-16
-0.246519032882E-31 -0.277555756156E-16 -0.246519032882E-31
-0.138777878078E-16 0.986076131526E-31 0.253155863552E+00
-0.408984069239E-15 -0.416333634234E-16 0.000000000000E+00
0.253414430006E+00 -0.409401795730E-15 -0.138777878078E-16
0.147911419729E-30 -0.138777878078E-16 -0.986076131526E-31
-0.138777878078E-16 -0.493038065763E-31 -0.693889390391E-16
-0.986076131526E-31 -0.416333634234E-16 -0.739557098645E-31
2 2
-0.416333634234E-16 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.693889390391E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.340615116449E+00 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 -0.340615116449E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
-0.971445146547E-16 0.000000000000E+00 -0.971445146547E-16
0.000000000000E+00 -0.340617435555E+00 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 -0.340617435555E+00
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
modo: 5
1 1
0.000000000000E+00 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.359774794433E+00 0.000000000000E+00
-0.124900090270E-15 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
-0.359774794433E+00 0.000000000000E+00 0.832667268469E-16
0.000000000000E+00 0.693889390391E-16 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 -0.832667268469E-16
0.000000000000E+00 -0.359775056709E+00 0.000000000000E+00
-0.832667268469E-16 0.000000000000E+00 -0.832667268469E-16
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
-0.359775056709E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00
1 2
0.257061201617E+00 0.415293310426E-15 0.416333634234E-16
0.000000000000E+00 -0.138777878078E-16 0.320474742746E-30
0.152655665886E-15 0.000000000000E+00 0.131328705725E+00
0.212167113350E-15 0.693889390391E-16 -0.493038065763E-31
-0.693889390391E-16 0.295822839458E-30 -0.693889390391E-16
0.493038065763E-31 0.257061201617E+00 0.415293310426E-15
0.257058740736E+00 0.415289334440E-15 -0.277555756156E-16
-0.246519032882E-31 0.555111512313E-16 0.246519032882E-31
-0.693889390391E-16 -0.246519032882E-31 0.131328416613E+00
0.212166644856E-15 0.000000000000E+00 0.739557098645E-31
0.138777878078E-16 0.739557098645E-31 -0.111022302463E-15
-0.123259516441E-30 0.257058740736E+00 0.415289334440E-15
2 1
0.257061201617E+00 -0.415293310426E-15 -0.693889390391E-16
-0.739557098645E-31 -0.693889390391E-16 -0.123259516441E-30
0.138777878078E-16 0.123259516441E-30 0.131328705725E+00
-0.212167113350E-15 -0.416333634234E-16 -0.246519032882E-31
-0.416333634234E-16 -0.123259516441E-30 0.138777878078E-16
0.246519032882E-31 0.257061201617E+00 -0.415293310426E-15
0.257058740736E+00 -0.415289334440E-15 0.138777878078E-16
0.000000000000E+00 -0.138777878078E-16 -0.197215226305E-30
0.138777878078E-16 0.493038065763E-31 0.131328416613E+00
-0.212166644856E-15 0.124900090270E-15 0.493038065763E-31
-0.971445146547E-16 -0.345126646034E-30 -0.416333634234E-16
-0.986076131526E-31 0.257058740736E+00 -0.415289334440E-15
2 2
-0.138777878078E-16 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 -0.357994253136E+00 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
-0.357994253136E+00 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 -0.357999117514E+00 0.000000000000E+00
-0.693889390391E-16 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 0.693889390391E-16 0.000000000000E+00
-0.357999117514E+00 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 -0.971445146547E-16 0.000000000000E+00
modo: 6
1 1
0.555111512313E-16 0.000000000000E+00 -0.342222931110E+00
-0.138777878078E-16 0.000000000000E+00 -0.342222874341E+00
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
-0.342222874341E+00 0.000000000000E+00 0.111022302463E-15
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
-0.342222931110E+00 0.000000000000E+00 0.111022302463E-15
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
-0.138777878078E-15 0.000000000000E+00 -0.138777878078E-15
0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.693889390391E-16 0.000000000000E+00
1 2
-0.416333634234E-16 0.000000000000E+00 -0.416333634234E-16
0.147911419729E-30 -0.416333634234E-16 0.000000000000E+00
-0.971445146547E-16 0.986076131526E-31 -0.416333634234E-16
-0.493038065763E-31 0.253155461436E+00 0.408983420422E-15
0.693889390391E-16 -0.986076131526E-31 0.253416818517E+00
0.409405654496E-15 0.416333634234E-16 0.000000000000E+00
-0.693889390391E-16 0.739557098645E-31 -0.832667268469E-16
0.221867129593E-30 0.277555756156E-16 -0.246519032882E-31
0.693889390391E-16 0.246519032882E-31 -0.555111512313E-16
0.739557098645E-31 0.253155863552E+00 0.408984069239E-15
-0.138777878078E-16 0.246519032882E-31 0.253414430006E+00
0.409401795730E-15 -0.416333634234E-16 0.000000000000E+00
2 1
-0.138777878078E-16 -0.739557098645E-31 0.138777878078E-16
0.246519032882E-31 0.416333634234E-16 -0.739557098645E-31
-0.693889390391E-16 -0.172563323017E-30 -0.416333634234E-16
-0.739557098645E-31 0.253416818517E+00 -0.409405654496E-15
0.138777878078E-16 -0.739557098645E-31 0.253155461436E+00
-0.408983420422E-15 0.277555756156E-16 -0.246519032882E-31
-0.138777878078E-16 0.493038065763E-31 -0.693889390391E-16
-0.986076131526E-31 -0.416333634234E-16 -0.493038065763E-31
-0.138777878078E-16 -0.147911419729E-30 0.693889390391E-16
-0.986076131526E-31 0.253414430006E+00 -0.409401795730E-15
0.416333634234E-16 0.000000000000E+00 0.253155863552E+00
-0.408984069239E-15 0.138777878078E-16 -0.246519032882E-31
2 2
0.416333634234E-16 0.000000000000E+00 -0.340615116449E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.340615116449E+00 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
0.832667268469E-16 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 -0.340617435555E+00
0.000000000000E+00 0.971445146547E-16 0.000000000000E+00
-0.340617435555E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 0.971445146547E-16 0.000000000000E+00

74
examples/example14/reference/si.d3G.out
View File

@ -1,6 +1,6 @@
Program D3TOTEN v.3.0 starts ...
Today is 17Oct2005 at 3: 5:32
Today is 10Nov2005 at 3: 8:43
Reading file si.save ... only dimensions
read complete
@ -81,7 +81,7 @@
Representation 2 3 modes - To be done
** Complex Version **
D3TOTEN : 0.59s CPU time
D3TOTEN : 0.60s CPU time
Nscf calculating of the perturbed wavefunctions
@ -92,44 +92,44 @@
Representation # 1 modes # 1 2 3
thresh= 0.100E-04 total cpu time : 37.8 secs av.it.: 157.9
thresh= 0.100E-04 total cpu time : 38.5 secs av.it.: 158.0
Representation # 2 modes # 4 5 6
thresh= 0.100E-04 total cpu time : 75.2 secs av.it.: 158.3
gen_dwfc(3) cpu time: 74.63 sec Total time: 75.22 sec
thresh= 0.100E-04 total cpu time : 76.5 secs av.it.: 158.3
gen_dwfc(3) cpu time: 75.87 sec Total time: 76.47 sec
Finished the ncf calculation of the perturbed wavefunctions
calling gen_dpdvp
gen_dpdvp cpu time: 0.00 sec Total time: 75.22 sec
gen_dpdvp cpu time: 0.00 sec Total time: 76.47 sec
Calculating the matrix elements <dpsi |dH |dpsi>
calling dpsidvdpsi: 1
dpsidvdpsi 1 cpu time: 0.56 sec Total time: 75.78 sec
dpsidvdpsi 1 cpu time: 0.52 sec Total time: 76.99 sec
calling dpsidvdpsi: 2
dpsidvdpsi 2 cpu time: 0.53 sec Total time: 76.31 sec
dpsidvdpsi 2 cpu time: 0.52 sec Total time: 77.51 sec
calling dpsidvdpsi: 3
dpsidvdpsi 3 cpu time: 0.52 sec Total time: 76.83 sec
dpsidvdpsi 3 cpu time: 0.52 sec Total time: 78.03 sec
calling dpsidvdpsi: 4
dpsidvdpsi 4 cpu time: 0.52 sec Total time: 77.35 sec
dpsidvdpsi 4 cpu time: 0.53 sec Total time: 78.56 sec
calling dpsidvdpsi: 5
dpsidvdpsi 5 cpu time: 0.53 sec Total time: 77.88 sec
dpsidvdpsi 5 cpu time: 0.52 sec Total time: 79.08 sec
calling dpsidvdpsi: 6
dpsidvdpsi 6 cpu time: 0.52 sec Total time: 78.40 sec
dpsidvdpsi 6 cpu time: 0.53 sec Total time: 79.61 sec
Calculating the matrix elements <dpsi|dpsi>< psi|dH|psi>
calling dpsidpsidv
dpsidpsidv cpu time: 0.13 sec Total time: 78.53 sec
dpsidpsidv cpu time: 0.07 sec Total time: 79.68 sec
Calculating the matrix elements <psi |d^2 v |dpsi>
@ -182,37 +182,37 @@
0.000000 0.000000 -0.279651 0.000000 0.808715 0.000000
-0.279651 0.000000 0.000000 0.000000 0.813265 0.000000
0.808715 0.000000 0.813265 0.000000 0.000000 0.000000
drhod2v cpu time: 0.50 sec Total time: 79.03 sec
drhod2v cpu time: 0.61 sec Total time: 80.29 sec
Calculating the matrix elements <psi |d^3v |psi>
calling d3vrho
d3vrho cpu time: 0.28 sec Total time: 79.31 sec
d3vrho cpu time: 0.32 sec Total time: 80.61 sec
Calculating the Ewald contribution
calling d3ionq
Alpha used in Ewald sum = 1.0000
d3ionq cpu time: 0.04 sec Total time: 79.35 sec
d3ionq cpu time: 0.04 sec Total time: 80.65 sec
Calculating the valence contribution
calling d3_valence
d3_valence cpu time: 0.00 sec Total time: 79.35 sec
d3_valence cpu time: 0.00 sec Total time: 80.65 sec
calling drho_cc(+1)
drho_cc(+1) cpu time: 0.00 sec Total time: 79.35 sec
drho_cc(+1) cpu time: 0.00 sec Total time: 80.65 sec
Calculating the exchange-correlation contribution
calling d3_exc
d3_exc cpu time: 0.17 sec Total time: 79.52 sec
d3_exc cpu time: 0.18 sec Total time: 80.83 sec
Calculating the core-correction contribution
calling d3dyn_cc
d3dyn_cc cpu time: 0.00 sec Total time: 79.52 sec
d3dyn_cc cpu time: 0.00 sec Total time: 80.83 sec
Symmetrizing and writing the tensor to disc
@ -221,31 +221,31 @@
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
d3matrix cpu time: 0.02 sec Total time: 79.54 sec
d3matrix cpu time: 0.02 sec Total time: 80.85 sec
D3TOTEN : 1m19.55s CPU time
D3TOTEN : 1m20.85s CPU time
d3_setup : 0.01s CPU
phq_init : 0.14s CPU
solve_linter : 74.63s CPU ( 2 calls, 37.315 s avg)
ortho : 0.00s CPU ( 60 calls, 0.000 s avg)
cgsolve : 74.01s CPU ( 60 calls, 1.234 s avg)
solve_linter : 75.87s CPU ( 2 calls, 37.935 s avg)
ortho : 0.01s CPU ( 60 calls, 0.000 s avg)
cgsolve : 75.27s CPU ( 60 calls, 1.254 s avg)
cgsolve : 74.01s CPU ( 60 calls, 1.234 s avg)
ch_psi : 71.46s CPU ( 10288 calls, 0.007 s avg)
cgsolve : 75.27s CPU ( 60 calls, 1.254 s avg)
ch_psi : 73.08s CPU ( 10287 calls, 0.007 s avg)
ch_psi : 71.46s CPU ( 10288 calls, 0.007 s avg)
h_psiq : 67.85s CPU ( 10288 calls, 0.007 s avg)
last : 3.38s CPU ( 10288 calls, 0.000 s avg)
ch_psi : 73.08s CPU ( 10287 calls, 0.007 s avg)
h_psiq : 69.40s CPU ( 10287 calls, 0.007 s avg)
last : 3.52s CPU ( 10287 calls, 0.000 s avg)
h_psiq : 67.85s CPU ( 10288 calls, 0.007 s avg)
firstfft : 31.59s CPU ( 38031 calls, 0.001 s avg)
secondfft : 30.71s CPU ( 38031 calls, 0.001 s avg)
h_psiq : 69.40s CPU ( 10287 calls, 0.007 s avg)
firstfft : 32.03s CPU ( 38042 calls, 0.001 s avg)
secondfft : 30.51s CPU ( 38042 calls, 0.001 s avg)
General routines
ccalbec : 1.93s CPU ( 20616 calls, 0.000 s avg)
cft3 : 0.05s CPU ( 32 calls, 0.002 s avg)
cft3s : 61.43s CPU ( 79422 calls, 0.001 s avg)
davcio : 0.17s CPU ( 5668 calls, 0.000 s avg)
ccalbec : 1.88s CPU ( 20614 calls, 0.000 s avg)
cft3 : 0.04s CPU ( 32 calls, 0.001 s avg)
cft3s : 61.14s CPU ( 79444 calls, 0.001 s avg)
davcio : 0.27s CPU ( 5668 calls, 0.000 s avg)

116
examples/example14/reference/si.d3X.out
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@ -1,6 +1,6 @@
Program D3TOTEN v.3.0 starts ...
Today is 17Oct2005 at 3: 7:57
Today is 10Nov2005 at 3:11: 9
Reading file si.save ... only dimensions
read complete
@ -125,7 +125,7 @@
Representation 3 2 modes - To be done
** Complex Version **
D3TOTEN : 0.92s CPU time
D3TOTEN : 0.90s CPU time
Nscf calculating of the perturbed wavefunctions
@ -134,34 +134,40 @@
Representation # 1 modes # 1 2
kpoint 1 ibnd 5 linter: root not converged 0.249E-04
kpoint 1 ibnd 5 linter: root not converged 0.248E-04
kpoint 17 ibnd 5 linter: root not converged 0.108E-04
kpoint 17 ibnd 5 linter: root not converged 0.108E-04
kpoint 21 ibnd 5 linter: root not converged 0.139E-04
kpoint 21 ibnd 5 linter: root not converged 0.139E-04
kpoint 25 ibnd 5 linter: root not converged 0.168E-04
kpoint 25 ibnd 5 linter: root not converged 0.171E-04
kpoint 25 ibnd 5 linter: root not converged 0.173E-04
kpoint 25 ibnd 5 linter: root not converged 0.169E-04
thresh= 0.100E-04 total cpu time : 53.8 secs av.it.: 158.5
thresh= 0.100E-04 total cpu time : 54.1 secs av.it.: 158.5
Representation # 2 modes # 3 4
kpoint 1 ibnd 5 linter: root not converged 0.211E-04
kpoint 1 ibnd 5 linter: root not converged 0.205E-04
kpoint 17 ibnd 5 linter: root not converged 0.134E-04
kpoint 17 ibnd 5 linter: root not converged 0.134E-04
kpoint 1 ibnd 5 linter: root not converged 0.229E-04
kpoint 1 ibnd 5 linter: root not converged 0.236E-04
kpoint 17 ibnd 5 linter: root not converged 0.140E-04
kpoint 17 ibnd 5 linter: root not converged 0.140E-04
kpoint 21 ibnd 5 linter: root not converged 0.144E-04
kpoint 21 ibnd 5 linter: root not converged 0.143E-04
kpoint 21 ibnd 5 linter: root not converged 0.143E-04
kpoint 25 ibnd 5 linter: root not converged 0.181E-04
kpoint 25 ibnd 5 linter: root not converged 0.177E-04
kpoint 25 ibnd 5 linter: root not converged 0.180E-04
kpoint 25 ibnd 5 linter: root not converged 0.174E-04
thresh= 0.100E-04 total cpu time : 108.5 secs av.it.: 164.3
thresh= 0.100E-04 total cpu time : 109.2 secs av.it.: 164.3
Representation # 3 modes # 5 6
kpoint 1 ibnd 5 linter: root not converged 0.118E-04
kpoint 1 ibnd 5 linter: root not converged 0.116E-04
thresh= 0.100E-04 total cpu time : 160.8 secs av.it.: 156.6
gen_dwfc(1) cpu time: 159.84 sec Total time: 160.76 sec
thresh= 0.100E-04 total cpu time : 161.9 secs av.it.: 156.7
gen_dwfc(1) cpu time: 161.02 sec Total time: 161.92 sec
Calculating for the wavevector q=0 at the original k-points
@ -169,14 +175,14 @@
Representation # 1 modes # 1 2 3
thresh= 0.100E-04 total cpu time : 240.0 secs av.it.: 159.0
thresh= 0.100E-04 total cpu time : 241.9 secs av.it.: 159.0
Representation # 2 modes # 4 5 6
thresh= 0.100E-04 total cpu time : 319.4 secs av.it.: 159.2
gen_dwfc(3) cpu time: 158.66 sec Total time: 319.42 sec
thresh= 0.100E-04 total cpu time : 321.8 secs av.it.: 159.1
gen_dwfc(3) cpu time: 159.92 sec Total time: 321.84 sec
Calculating for the wavevector q=0 at the (k+q)-points
@ -186,44 +192,44 @@
Representation # 1 modes # 1 2 3
thresh= 0.100E-04 total cpu time : 398.8 secs av.it.: 158.8
thresh= 0.100E-04 total cpu time : 401.4 secs av.it.: 158.8
Representation # 2 modes # 4 5 6
thresh= 0.100E-04 total cpu time : 478.4 secs av.it.: 159.4
gen_dwfc(2) cpu time: 158.97 sec Total time: 478.39 sec
thresh= 0.100E-04 total cpu time : 481.3 secs av.it.: 159.4
gen_dwfc(2) cpu time: 159.46 sec Total time: 481.30 sec
Finished the ncf calculation of the perturbed wavefunctions
calling gen_dpdvp
gen_dpdvp cpu time: 0.00 sec Total time: 478.39 sec
gen_dpdvp cpu time: 0.00 sec Total time: 481.30 sec
Calculating the matrix elements <dpsi |dH |dpsi>
calling dpsidvdpsi: 1
dpsidvdpsi 1 cpu time: 2.88 sec Total time: 481.27 sec
dpsidvdpsi 1 cpu time: 2.92 sec Total time: 484.22 sec
calling dpsidvdpsi: 2
dpsidvdpsi 2 cpu time: 2.91 sec Total time: 484.18 sec
dpsidvdpsi 2 cpu time: 3.00 sec Total time: 487.22 sec
calling dpsidvdpsi: 3
dpsidvdpsi 3 cpu time: 2.98 sec Total time: 487.16 sec
dpsidvdpsi 3 cpu time: 2.93 sec Total time: 490.15 sec
calling dpsidvdpsi: 4
dpsidvdpsi 4 cpu time: 3.02 sec Total time: 490.18 sec
dpsidvdpsi 4 cpu time: 2.93 sec Total time: 493.08 sec
calling dpsidvdpsi: 5
dpsidvdpsi 5 cpu time: 2.98 sec Total time: 493.16 sec
dpsidvdpsi 5 cpu time: 2.93 sec Total time: 496.01 sec
calling dpsidvdpsi: 6
dpsidvdpsi 6 cpu time: 3.01 sec Total time: 496.17 sec
dpsidvdpsi 6 cpu time: 2.91 sec Total time: 498.92 sec
Calculating the matrix elements <dpsi|dpsi>< psi|dH|psi>
calling dpsidpsidv
dpsidpsidv cpu time: 0.50 sec Total time: 496.67 sec
dpsidpsidv cpu time: 0.30 sec Total time: 499.22 sec
Calculating the matrix elements <psi |d^2 v |dpsi>
@ -276,37 +282,37 @@
0.000000 0.000000 -0.279651 0.000000 0.808715 0.000000
-0.279651 0.000000 0.000000 0.000000 0.813265 0.000000
0.808715 0.000000 0.813265 0.000000 0.000000 0.000000
drhod2v cpu time: 2.36 sec Total time: 499.03 sec
drhod2v cpu time: 1.81 sec Total time: 501.03 sec
Calculating the matrix elements <psi |d^3v |psi>
calling d3vrho
d3vrho cpu time: 0.63 sec Total time: 499.66 sec
d3vrho cpu time: 0.52 sec Total time: 501.55 sec
Calculating the Ewald contribution
calling d3ionq
Alpha used in Ewald sum = 1.0000
d3ionq cpu time: 0.04 sec Total time: 499.70 sec
d3ionq cpu time: 0.04 sec Total time: 501.59 sec
Calculating the valence contribution
calling d3_valence
d3_valence cpu time: 0.00 sec Total time: 499.70 sec
d3_valence cpu time: 0.00 sec Total time: 501.59 sec
calling drho_cc(+1)
drho_cc(+1) cpu time: 0.00 sec Total time: 499.70 sec
drho_cc(+1) cpu time: 0.00 sec Total time: 501.59 sec
Calculating the exchange-correlation contribution
calling d3_exc
d3_exc cpu time: 0.17 sec Total time: 499.87 sec
d3_exc cpu time: 0.17 sec Total time: 501.76 sec
Calculating the core-correction contribution
calling d3dyn_cc
d3dyn_cc cpu time: 0.00 sec Total time: 499.87 sec
d3dyn_cc cpu time: 0.00 sec Total time: 501.76 sec
Symmetrizing and writing the tensor to disc
@ -317,32 +323,32 @@
1 0.000000000 0.000000000 1.000000000
2 1.000000000 0.000000000 0.000000000
3 0.000000000 1.000000000 0.000000000
d3matrix cpu time: 0.03 sec Total time: 499.90 sec
d3matrix cpu time: 0.03 sec Total time: 501.79 sec
D3TOTEN : 8m19.90s CPU time
D3TOTEN : 8m21.79s CPU time
d3_setup : 0.02s CPU
d3_setup : 0.01s CPU
phq_init : 0.15s CPU
solve_linter : 477.47s CPU ( 7 calls, 68.210 s avg)
ortho : 0.04s CPU ( 360 calls, 0.000 s avg)
cgsolve : 473.95s CPU ( 360 calls, 1.317 s avg)
symdvscf : 0.20s CPU ( 3 calls, 0.067 s avg)
solve_linter : 480.40s CPU ( 7 calls, 68.629 s avg)
ortho : 0.02s CPU ( 360 calls, 0.000 s avg)
cgsolve : 476.86s CPU ( 360 calls, 1.325 s avg)
symdvscf : 0.19s CPU ( 3 calls, 0.063 s avg)
cgsolve : 473.95s CPU ( 360 calls, 1.317 s avg)
ch_psi : 459.60s CPU ( 62730 calls, 0.007 s avg)
cgsolve : 476.86s CPU ( 360 calls, 1.325 s avg)
ch_psi : 462.75s CPU ( 62741 calls, 0.007 s avg)
ch_psi : 459.60s CPU ( 62730 calls, 0.007 s avg)
h_psiq : 437.09s CPU ( 62730 calls, 0.007 s avg)
last : 20.95s CPU ( 62730 calls, 0.000 s avg)
ch_psi : 462.75s CPU ( 62741 calls, 0.007 s avg)
h_psiq : 440.50s CPU ( 62741 calls, 0.007 s avg)
last : 20.76s CPU ( 62741 calls, 0.000 s avg)
h_psiq : 437.09s CPU ( 62730 calls, 0.007 s avg)
firstfft : 206.87s CPU ( 230006 calls, 0.001 s avg)
secondfft : 194.44s CPU ( 230006 calls, 0.001 s avg)
h_psiq : 440.50s CPU ( 62741 calls, 0.007 s avg)
firstfft : 203.35s CPU ( 230002 calls, 0.001 s avg)
secondfft : 196.71s CPU ( 230002 calls, 0.001 s avg)
General routines
ccalbec : 11.76s CPU ( 125540 calls, 0.000 s avg)
cft3 : 2.55s CPU ( 1502 calls, 0.002 s avg)
cft3s : 390.69s CPU ( 474412 calls, 0.001 s avg)
davcio : 1.31s CPU ( 22838 calls, 0.000 s avg)
ccalbec : 11.25s CPU ( 125562 calls, 0.000 s avg)
cft3 : 2.41s CPU ( 1502 calls, 0.002 s avg)
cft3s : 388.78s CPU ( 474404 calls, 0.001 s avg)
davcio : 1.21s CPU ( 22838 calls, 0.000 s avg)

46
examples/example14/reference/si.nscf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 3: 6:52
Today is 10Nov2005 at 3:10: 4
Ultrasoft (Vanderbilt) Pseudopotentials
@ -101,13 +101,13 @@
The potential is recalculated from file si.rho
Starting wfc are atomic
total cpu time spent up to now is 0.79 secs
total cpu time spent up to now is 0.81 secs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.9
total cpu time spent up to now is 4.69 secs
total cpu time spent up to now is 4.82 secs
End of band structure calculation
@ -273,40 +273,40 @@
Writing output data file si.save
PWSCF : 4.89s CPU time
PWSCF : 5.03s CPU time
init_run : 0.78s CPU
electrons : 3.90s CPU
init_run : 0.80s CPU
electrons : 4.02s CPU
electrons : 3.90s CPU
c_bands : 3.90s CPU
electrons : 4.02s CPU
c_bands : 4.01s CPU
sum_band : 0.18s CPU
v_of_rho : 0.01s CPU
c_bands : 3.90s CPU
c_bands : 4.01s CPU
init_us_2 : 0.03s CPU ( 120 calls, 0.000 s avg)
cegterg : 3.88s CPU ( 40 calls, 0.097 s avg)
cegterg : 4.00s CPU ( 40 calls, 0.100 s avg)
sum_band : 0.18s CPU
wfcrot : 0.63s CPU ( 40 calls, 0.016 s avg)
cegterg : 3.88s CPU ( 40 calls, 0.097 s avg)
cegterg : 4.00s CPU ( 40 calls, 0.100 s avg)
h_psi : 4.01s CPU ( 556 calls, 0.007 s avg)
g_psi : 0.03s CPU ( 476 calls, 0.000 s avg)
overlap : 0.10s CPU ( 476 calls, 0.000 s avg)
cdiaghg : 0.10s CPU ( 516 calls, 0.000 s avg)
update : 0.10s CPU ( 476 calls, 0.000 s avg)
last : 0.06s CPU ( 158 calls, 0.000 s avg)
g_psi : 0.07s CPU ( 476 calls, 0.000 s avg)
overlap : 0.09s CPU ( 476 calls, 0.000 s avg)
cdiaghg : 0.14s CPU ( 516 calls, 0.000 s avg)
update : 0.22s CPU ( 476 calls, 0.000 s avg)
last : 0.05s CPU ( 158 calls, 0.000 s avg)
h_psi : 4.01s CPU ( 556 calls, 0.007 s avg)
init : 0.01s CPU ( 556 calls, 0.000 s avg)
firstfft : 1.74s CPU ( 2084 calls, 0.001 s avg)
secondfft : 1.89s CPU ( 2084 calls, 0.001 s avg)
add_vuspsi : 0.07s CPU ( 556 calls, 0.000 s avg)
init : 0.00s CPU ( 556 calls, 0.000 s avg)
firstfft : 1.76s CPU ( 2084 calls, 0.001 s avg)
secondfft : 1.78s CPU ( 2084 calls, 0.001 s avg)
add_vuspsi : 0.09s CPU ( 556 calls, 0.000 s avg)
General routines
ccalbec : 0.06s CPU ( 556 calls, 0.000 s avg)
cft3 : 0.00s CPU ( 3 calls, 0.000 s avg)
cft3s : 3.59s CPU ( 4328 calls, 0.001 s avg)
ccalbec : 0.12s CPU ( 556 calls, 0.000 s avg)
cft3 : 0.01s CPU ( 3 calls, 0.003 s avg)
cft3s : 3.41s CPU ( 4328 calls, 0.001 s avg)
davcio : 0.02s CPU ( 160 calls, 0.000 s avg)

96
examples/example14/reference/si.phG.out
View File

@ -1,6 +1,6 @@
Program PHONON v.3.0 starts ...
Today is 17Oct2005 at 3: 5: 6
Today is 10Nov2005 at 3: 8:17
Ultrasoft (Vanderbilt) Pseudopotentials
@ -91,16 +91,16 @@
Self-consistent Calculation
iter # 1 total cpu time : 2.5 secs av.it.: 5.0
iter # 1 total cpu time : 2.4 secs av.it.: 5.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.110E-06
iter # 2 total cpu time : 5.8 secs av.it.: 10.1
thresh= 0.332E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.199E-08
iter # 3 total cpu time : 9.2 secs av.it.: 10.0
iter # 3 total cpu time : 9.1 secs av.it.: 10.0
thresh= 0.446E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.247E-10
iter # 4 total cpu time : 12.3 secs av.it.: 9.4
iter # 4 total cpu time : 12.2 secs av.it.: 9.4
thresh= 0.497E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.193E-13
End of self-consistent calculation
@ -112,16 +112,16 @@
Self-consistent Calculation
iter # 1 total cpu time : 14.6 secs av.it.: 5.0
iter # 1 total cpu time : 14.5 secs av.it.: 5.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.779E-07
iter # 2 total cpu time : 18.0 secs av.it.: 10.3
iter # 2 total cpu time : 17.9 secs av.it.: 10.3
thresh= 0.279E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.286E-08
iter # 3 total cpu time : 21.4 secs av.it.: 10.2
iter # 3 total cpu time : 21.2 secs av.it.: 10.2
thresh= 0.535E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.313E-10
iter # 4 total cpu time : 24.7 secs av.it.: 9.9
iter # 4 total cpu time : 24.5 secs av.it.: 9.9
thresh= 0.559E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.621E-13
End of self-consistent calculation
@ -137,34 +137,34 @@
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
omega( 1) = 0.480342 [THz] = 16.022578 [cm-1]
omega( 2) = 0.480342 [THz] = 16.022578 [cm-1]
omega( 3) = 0.480342 [THz] = 16.022578 [cm-1]
omega( 4) = 15.273617 [THz] = 509.476417 [cm-1]
omega( 5) = 15.273617 [THz] = 509.476417 [cm-1]
omega( 6) = 15.273617 [THz] = 509.476417 [cm-1]
omega( 1) = 0.480337 [THz] = 16.022428 [cm-1]
omega( 2) = 0.480337 [THz] = 16.022428 [cm-1]
omega( 3) = 0.480337 [THz] = 16.022428 [cm-1]
omega( 4) = 15.273617 [THz] = 509.476412 [cm-1]
omega( 5) = 15.273617 [THz] = 509.476412 [cm-1]
omega( 6) = 15.273617 [THz] = 509.476412 [cm-1]
**************************************************************************
Calling punch_plot_ph
Writing on file si.drho_G
PHONON : 25.37s CPU time
PHONON : 25.19s CPU time
INITIALIZATION:
phq_setup : 0.01s CPU
phq_setup : 0.02s CPU
phq_init : 0.14s CPU
phq_init : 0.14s CPU
init_vloc : 0.01s CPU ( 2 calls, 0.005 s avg)
init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg)
init_us_1 : 0.04s CPU
DYNAMICAL MATRIX:
dynmat0 : 0.03s CPU
phqscf : 24.50s CPU
phqscf : 24.33s CPU
dynmatrix : 0.02s CPU
phqscf : 24.50s CPU
solve_linter : 24.44s CPU ( 2 calls, 12.220 s avg)
phqscf : 24.33s CPU
solve_linter : 24.27s CPU ( 2 calls, 12.135 s avg)
drhodv : 0.06s CPU ( 2 calls, 0.030 s avg)
dynmat0 : 0.03s CPU
@ -173,41 +173,41 @@
dynmat_us : 0.02s CPU
phqscf : 24.50s CPU
solve_linter : 24.44s CPU ( 2 calls, 12.220 s avg)
phqscf : 24.33s CPU
solve_linter : 24.27s CPU ( 2 calls, 12.135 s avg)
solve_linter : 24.44s CPU ( 2 calls, 12.220 s avg)
dvqpsi_us : 0.62s CPU ( 60 calls, 0.010 s avg)
ortho : 0.13s CPU ( 240 calls, 0.001 s avg)
cgsolve : 17.17s CPU ( 240 calls, 0.072 s avg)
incdrhoscf : 2.33s CPU ( 240 calls, 0.010 s avg)
vpsifft : 1.34s CPU ( 180 calls, 0.007 s avg)
dv_of_drho : 0.15s CPU ( 24 calls, 0.006 s avg)
mix_pot : 0.16s CPU ( 8 calls, 0.020 s avg)
symdvscf : 2.83s CPU ( 10 calls, 0.283 s avg)
solve_linter : 24.27s CPU ( 2 calls, 12.135 s avg)
dvqpsi_us : 0.61s CPU ( 60 calls, 0.010 s avg)
ortho : 0.07s CPU ( 240 calls, 0.000 s avg)
cgsolve : 17.22s CPU ( 240 calls, 0.072 s avg)
incdrhoscf : 2.23s CPU ( 240 calls, 0.009 s avg)
vpsifft : 1.27s CPU ( 180 calls, 0.007 s avg)
dv_of_drho : 0.13s CPU ( 24 calls, 0.005 s avg)
mix_pot : 0.12s CPU ( 8 calls, 0.015 s avg)
symdvscf : 2.88s CPU ( 10 calls, 0.288 s avg)
dvqpsi_us : 0.62s CPU ( 60 calls, 0.010 s avg)
dvqpsi_us_on : 0.02s CPU ( 60 calls, 0.000 s avg)
dvqpsi_us : 0.61s CPU ( 60 calls, 0.010 s avg)
dvqpsi_us_on : 0.01s CPU ( 60 calls, 0.000 s avg)
cgsolve : 17.17s CPU ( 240 calls, 0.072 s avg)
ch_psi : 16.56s CPU ( 2353 calls, 0.007 s avg)
cgsolve : 17.22s CPU ( 240 calls, 0.072 s avg)
ch_psi : 16.72s CPU ( 2353 calls, 0.007 s avg)
ch_psi : 16.56s CPU ( 2353 calls, 0.007 s avg)
h_psiq : 15.79s CPU ( 2353 calls, 0.007 s avg)
last : 0.67s CPU ( 2353 calls, 0.000 s avg)
ch_psi : 16.72s CPU ( 2353 calls, 0.007 s avg)
h_psiq : 16.01s CPU ( 2353 calls, 0.007 s avg)
last : 0.66s CPU ( 2353 calls, 0.000 s avg)
h_psiq : 15.79s CPU ( 2353 calls, 0.007 s avg)
firstfft : 7.16s CPU ( 8737 calls, 0.001 s avg)
secondfft : 7.15s CPU ( 8737 calls, 0.001 s avg)
add_vuspsi : 0.42s CPU ( 2353 calls, 0.000 s avg)
h_psiq : 16.01s CPU ( 2353 calls, 0.007 s avg)
firstfft : 7.13s CPU ( 8737 calls, 0.001 s avg)
secondfft : 7.29s CPU ( 8737 calls, 0.001 s avg)
add_vuspsi : 0.59s CPU ( 2353 calls, 0.000 s avg)
incdrhoscf : 2.33s CPU ( 240 calls, 0.010 s avg)
incdrhoscf : 2.23s CPU ( 240 calls, 0.009 s avg)
General routines
ccalbec : 0.43s CPU ( 5286 calls, 0.000 s avg)
cft3 : 0.11s CPU ( 74 calls, 0.001 s avg)
cft3s : 16.55s CPU ( 21386 calls, 0.001 s avg)
davcio : 0.21s CPU ( 882 calls, 0.000 s avg)
write_rec : 0.06s CPU ( 8 calls, 0.007 s avg)
ccalbec : 0.46s CPU ( 5286 calls, 0.000 s avg)
cft3 : 0.10s CPU ( 74 calls, 0.001 s avg)
cft3s : 16.62s CPU ( 21386 calls, 0.001 s avg)
davcio : 0.17s CPU ( 882 calls, 0.000 s avg)
write_rec : 0.06s CPU ( 8 calls, 0.008 s avg)

122
examples/example14/reference/si.phX.out
View File

@ -1,6 +1,6 @@
Program PHONON v.3.0 starts ...
Today is 17Oct2005 at 3: 6:57
Today is 10Nov2005 at 3:10: 9
Ultrasoft (Vanderbilt) Pseudopotentials
@ -123,23 +123,23 @@
Self-consistent Calculation
iter # 1 total cpu time : 3.3 secs av.it.: 5.6
iter # 1 total cpu time : 3.2 secs av.it.: 5.7
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.108E-04
iter # 2 total cpu time : 7.5 secs av.it.: 9.7
iter # 2 total cpu time : 7.4 secs av.it.: 9.7
thresh= 0.329E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-04
iter # 3 total cpu time : 11.5 secs av.it.: 8.8
iter # 3 total cpu time : 11.3 secs av.it.: 8.8
thresh= 0.385E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.297E-08
iter # 4 total cpu time : 15.7 secs av.it.: 9.5
thresh= 0.545E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.494E-10
iter # 4 total cpu time : 15.5 secs av.it.: 9.5
thresh= 0.545E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.493E-10
iter # 5 total cpu time : 19.8 secs av.it.: 9.2
thresh= 0.703E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.138E-11
iter # 5 total cpu time : 19.5 secs av.it.: 9.2
thresh= 0.702E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.138E-11
iter # 6 total cpu time : 23.8 secs av.it.: 9.0
thresh= 0.117E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.476E-14
iter # 6 total cpu time : 23.5 secs av.it.: 9.0
thresh= 0.117E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.477E-14
End of self-consistent calculation
@ -150,19 +150,19 @@
Self-consistent Calculation
iter # 1 total cpu time : 26.8 secs av.it.: 5.6
iter # 1 total cpu time : 26.5 secs av.it.: 5.6
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.227E-05
iter # 2 total cpu time : 31.1 secs av.it.: 9.8
iter # 2 total cpu time : 30.8 secs av.it.: 9.8
thresh= 0.151E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.636E-06
iter # 3 total cpu time : 35.3 secs av.it.: 9.4
iter # 3 total cpu time : 34.9 secs av.it.: 9.4
thresh= 0.798E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.124E-09
iter # 4 total cpu time : 39.3 secs av.it.: 9.1
iter # 4 total cpu time : 39.0 secs av.it.: 9.2
thresh= 0.111E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-11
iter # 5 total cpu time : 43.5 secs av.it.: 9.3
iter # 5 total cpu time : 43.0 secs av.it.: 9.3
thresh= 0.101E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.300E-14
End of self-consistent calculation
@ -174,17 +174,17 @@
Self-consistent Calculation
iter # 1 total cpu time : 46.2 secs av.it.: 4.6
iter # 1 total cpu time : 45.7 secs av.it.: 4.7
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.758E-08
iter # 2 total cpu time : 50.5 secs av.it.: 9.8
thresh= 0.871E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.388E-09
iter # 2 total cpu time : 50.0 secs av.it.: 9.8
thresh= 0.870E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.389E-09
iter # 3 total cpu time : 54.6 secs av.it.: 9.2
iter # 3 total cpu time : 54.0 secs av.it.: 9.2
thresh= 0.197E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-10
iter # 4 total cpu time : 58.7 secs av.it.: 9.2
thresh= 0.361E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.149E-13
iter # 4 total cpu time : 58.0 secs av.it.: 9.2
thresh= 0.360E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-13
End of self-consistent calculation
@ -201,35 +201,35 @@
q = ( 0.000000000 0.000000000 1.000000000 )
**************************************************************************
omega( 1) = 4.245084 [THz] = 141.601692 [cm-1]
omega( 2) = 4.245084 [THz] = 141.601692 [cm-1]
omega( 3) = 12.229933 [THz] = 407.949378 [cm-1]
omega( 4) = 12.229933 [THz] = 407.949378 [cm-1]
omega( 5) = 13.712095 [THz] = 457.389312 [cm-1]
omega( 6) = 13.712095 [THz] = 457.389312 [cm-1]
omega( 1) = 4.245024 [THz] = 141.599695 [cm-1]
omega( 2) = 4.245024 [THz] = 141.599695 [cm-1]
omega( 3) = 12.229935 [THz] = 407.949421 [cm-1]
omega( 4) = 12.229935 [THz] = 407.949421 [cm-1]
omega( 5) = 13.712084 [THz] = 457.388939 [cm-1]
omega( 6) = 13.712084 [THz] = 457.388939 [cm-1]
**************************************************************************
Calling punch_plot_ph
Writing on file si.drho_X
PHONON : 58.99s CPU time
PHONON : 58.35s CPU time
INITIALIZATION:
phq_setup : 0.00s CPU
phq_setup : 0.01s CPU
phq_init : 0.15s CPU
phq_init : 0.15s CPU
init_vloc : 0.01s CPU ( 2 calls, 0.005 s avg)
init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg)
init_us_1 : 0.04s CPU
DYNAMICAL MATRIX:
dynmat0 : 0.04s CPU
phqscf : 58.50s CPU
dynmatrix : 0.01s CPU
phqscf : 57.85s CPU
dynmatrix : 0.02s CPU
phqscf : 58.50s CPU
solve_linter : 58.39s CPU ( 3 calls, 19.463 s avg)
drhodv : 0.11s CPU ( 3 calls, 0.037 s avg)
phqscf : 57.85s CPU
solve_linter : 57.73s CPU ( 3 calls, 19.243 s avg)
drhodv : 0.12s CPU ( 3 calls, 0.040 s avg)
dynmat0 : 0.04s CPU
dynmat_us : 0.04s CPU
@ -237,41 +237,41 @@
dynmat_us : 0.04s CPU
phqscf : 58.50s CPU
solve_linter : 58.39s CPU ( 3 calls, 19.463 s avg)
phqscf : 57.85s CPU
solve_linter : 57.73s CPU ( 3 calls, 19.243 s avg)
solve_linter : 58.39s CPU ( 3 calls, 19.463 s avg)
dvqpsi_us : 1.35s CPU ( 120 calls, 0.011 s avg)
ortho : 0.21s CPU ( 600 calls, 0.000 s avg)
cgsolve : 45.14s CPU ( 600 calls, 0.075 s avg)
incdrhoscf : 6.05s CPU ( 600 calls, 0.010 s avg)
vpsifft : 3.72s CPU ( 480 calls, 0.008 s avg)
solve_linter : 57.73s CPU ( 3 calls, 19.243 s avg)
dvqpsi_us : 1.38s CPU ( 120 calls, 0.011 s avg)
ortho : 0.30s CPU ( 600 calls, 0.000 s avg)
cgsolve : 44.58s CPU ( 600 calls, 0.074 s avg)
incdrhoscf : 5.94s CPU ( 600 calls, 0.010 s avg)
vpsifft : 3.60s CPU ( 480 calls, 0.007 s avg)
dv_of_drho : 0.19s CPU ( 30 calls, 0.006 s avg)
mix_pot : 0.26s CPU ( 15 calls, 0.017 s avg)
mix_pot : 0.23s CPU ( 15 calls, 0.015 s avg)
symdvscf : 1.13s CPU ( 18 calls, 0.063 s avg)
dvqpsi_us : 1.35s CPU ( 120 calls, 0.011 s avg)
dvqpsi_us_on : 0.08s CPU ( 120 calls, 0.001 s avg)
dvqpsi_us : 1.38s CPU ( 120 calls, 0.011 s avg)
dvqpsi_us_on : 0.03s CPU ( 120 calls, 0.000 s avg)
cgsolve : 45.14s CPU ( 600 calls, 0.075 s avg)
ch_psi : 43.80s CPU ( 5784 calls, 0.008 s avg)
cgsolve : 44.58s CPU ( 600 calls, 0.074 s avg)
ch_psi : 43.19s CPU ( 5787 calls, 0.007 s avg)
ch_psi : 43.80s CPU ( 5784 calls, 0.008 s avg)
h_psiq : 41.75s CPU ( 5784 calls, 0.007 s avg)
last : 1.83s CPU ( 5784 calls, 0.000 s avg)
ch_psi : 43.19s CPU ( 5787 calls, 0.007 s avg)
h_psiq : 40.97s CPU ( 5787 calls, 0.007 s avg)
last : 2.04s CPU ( 5787 calls, 0.000 s avg)
h_psiq : 41.75s CPU ( 5784 calls, 0.007 s avg)
firstfft : 19.34s CPU ( 21352 calls, 0.001 s avg)
secondfft : 18.12s CPU ( 21352 calls, 0.001 s avg)
add_vuspsi : 1.31s CPU ( 5784 calls, 0.000 s avg)
h_psiq : 40.97s CPU ( 5787 calls, 0.007 s avg)
firstfft : 18.32s CPU ( 21365 calls, 0.001 s avg)
secondfft : 18.69s CPU ( 21365 calls, 0.001 s avg)
add_vuspsi : 1.17s CPU ( 5787 calls, 0.000 s avg)
incdrhoscf : 6.05s CPU ( 600 calls, 0.010 s avg)
incdrhoscf : 5.94s CPU ( 600 calls, 0.010 s avg)
General routines
ccalbec : 1.07s CPU ( 12848 calls, 0.000 s avg)
cft3 : 0.14s CPU ( 92 calls, 0.002 s avg)
cft3s : 43.22s CPU ( 52442 calls, 0.001 s avg)
davcio : 0.34s CPU ( 2556 calls, 0.000 s avg)
write_rec : 0.05s CPU ( 15 calls, 0.003 s avg)
ccalbec : 1.27s CPU ( 12854 calls, 0.000 s avg)
cft3 : 0.15s CPU ( 92 calls, 0.002 s avg)
cft3s : 43.10s CPU ( 52468 calls, 0.001 s avg)
davcio : 0.41s CPU ( 2556 calls, 0.000 s avg)
write_rec : 0.06s CPU ( 15 calls, 0.004 s avg)

68
examples/example14/reference/si.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 3: 5: 4
Today is 10Nov2005 at 3: 8:14
Ultrasoft (Vanderbilt) Pseudopotentials
@ -73,7 +73,7 @@
starting charge 7.99901, renormalised to 8.00000
Starting wfc are atomic
total cpu time spent up to now is 0.29 secs
total cpu time spent up to now is 0.27 secs
Self-consistent Calculation
@ -87,7 +87,7 @@
Davidson diagonalization with overlap
ethr = 7.88E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.83 secs
total cpu time spent up to now is 0.81 secs
total energy = -15.84726260 ryd
estimated scf accuracy < 0.06187593 ryd
@ -96,7 +96,7 @@
Davidson diagonalization with overlap
ethr = 7.73E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.07 secs
total cpu time spent up to now is 1.04 secs
total energy = -15.85036021 ryd
estimated scf accuracy < 0.00215540 ryd
@ -105,7 +105,7 @@
Davidson diagonalization with overlap
ethr = 2.69E-05, avg # of iterations = 2.3
total cpu time spent up to now is 1.36 secs
total cpu time spent up to now is 1.32 secs
total energy = -15.85079796 ryd
estimated scf accuracy < 0.00007140 ryd
@ -114,7 +114,7 @@
Davidson diagonalization with overlap
ethr = 8.92E-07, avg # of iterations = 1.9
total cpu time spent up to now is 1.67 secs
total cpu time spent up to now is 1.62 secs
total energy = -15.85081563 ryd
estimated scf accuracy < 0.00000698 ryd
@ -123,7 +123,7 @@
Davidson diagonalization with overlap
ethr = 8.73E-08, avg # of iterations = 1.8
total cpu time spent up to now is 1.97 secs
total cpu time spent up to now is 1.91 secs
total energy = -15.85081737 ryd
estimated scf accuracy < 0.00000009 ryd
@ -132,7 +132,7 @@
Davidson diagonalization with overlap
ethr = 1.13E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.27 secs
total cpu time spent up to now is 2.21 secs
End of self-consistent calculation
@ -205,43 +205,43 @@
Writing output data file si.save
PWSCF : 2.39s CPU time
PWSCF : 2.33s CPU time
init_run : 0.28s CPU
electrons : 1.98s CPU
forces : 0.01s CPU
init_run : 0.26s CPU
electrons : 1.94s CPU
forces : 0.02s CPU
stress : 0.10s CPU
electrons : 1.98s CPU
c_bands : 1.56s CPU ( 7 calls, 0.223 s avg)
sum_band : 0.31s CPU ( 7 calls, 0.044 s avg)
v_of_rho : 0.05s CPU ( 7 calls, 0.007 s avg)
mix_rho : 0.01s CPU ( 7 calls, 0.001 s avg)
electrons : 1.94s CPU
c_bands : 1.53s CPU ( 7 calls, 0.219 s avg)
sum_band : 0.33s CPU ( 7 calls, 0.047 s avg)
v_of_rho : 0.07s CPU ( 7 calls, 0.010 s avg)
mix_rho : 0.00s CPU ( 7 calls, 0.000 s avg)
c_bands : 1.56s CPU ( 7 calls, 0.223 s avg)
init_us_2 : 0.09s CPU ( 170 calls, 0.001 s avg)
cegterg : 1.52s CPU ( 70 calls, 0.022 s avg)
c_bands : 1.53s CPU ( 7 calls, 0.219 s avg)
init_us_2 : 0.03s CPU ( 170 calls, 0.000 s avg)
cegterg : 1.47s CPU ( 70 calls, 0.021 s avg)
sum_band : 0.31s CPU ( 7 calls, 0.044 s avg)
sum_band : 0.33s CPU ( 7 calls, 0.047 s avg)
wfcrot : 0.14s CPU ( 10 calls, 0.014 s avg)
cegterg : 1.52s CPU ( 70 calls, 0.022 s avg)
h_psi : 1.46s CPU ( 200 calls, 0.007 s avg)
g_psi : 0.02s CPU ( 120 calls, 0.000 s avg)
cegterg : 1.47s CPU ( 70 calls, 0.021 s avg)
h_psi : 1.41s CPU ( 200 calls, 0.007 s avg)
g_psi : 0.00s CPU ( 120 calls, 0.000 s avg)
overlap : 0.03s CPU ( 120 calls, 0.000 s avg)
cdiaghg : 0.04s CPU ( 190 calls, 0.000 s avg)
update : 0.03s CPU ( 120 calls, 0.000 s avg)
last : 0.03s CPU ( 70 calls, 0.000 s avg)
update : 0.05s CPU ( 120 calls, 0.000 s avg)
last : 0.02s CPU ( 70 calls, 0.000 s avg)
h_psi : 1.46s CPU ( 200 calls, 0.007 s avg)
init : 0.01s CPU ( 200 calls, 0.000 s avg)
firstfft : 0.72s CPU ( 799 calls, 0.001 s avg)
secondfft : 0.63s CPU ( 799 calls, 0.001 s avg)
h_psi : 1.41s CPU ( 200 calls, 0.007 s avg)
init : 0.00s CPU ( 200 calls, 0.000 s avg)
firstfft : 0.67s CPU ( 799 calls, 0.001 s avg)
secondfft : 0.67s CPU ( 799 calls, 0.001 s avg)
add_vuspsi : 0.01s CPU ( 200 calls, 0.000 s avg)
General routines
ccalbec : 0.05s CPU ( 220 calls, 0.000 s avg)
cft3 : 0.07s CPU ( 34 calls, 0.002 s avg)
cft3s : 1.53s CPU ( 1878 calls, 0.001 s avg)
davcio : 0.02s CPU ( 240 calls, 0.000 s avg)
ccalbec : 0.01s CPU ( 220 calls, 0.000 s avg)
cft3 : 0.04s CPU ( 34 calls, 0.001 s avg)
cft3s : 1.42s CPU ( 1878 calls, 0.001 s avg)
davcio : 0.06s CPU ( 240 calls, 0.000 s avg)

90
examples/example15/reference/alas.dynG
View File

@ -23,75 +23,75 @@ phonons of AlAs at Gamma
0.00000000 0.00000000 -0.18704403 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.18704403 0.00000000
2 2
0.18701306 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.18701306 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.18701306 0.00000000
0.18701307 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.18701307 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.18701307 0.00000000
Dielectric Tensor:
8.812289579822 0.000000000000 0.000000000000
0.000000000000 8.812289579822 0.000000000000
0.000000000000 0.000000000000 8.812289579822
8.812500162261 0.000000000000 0.000000000000
0.000000000000 8.812500162261 0.000000000000
0.000000000000 0.000000000000 8.812500162261
Effective Charges E-U: Z_{alpha}{s,beta}
atom # 1
2.142730252364 0.000000000000 0.000000000000
0.000000000000 2.142730252364 0.000000000000
0.000000000000 0.000000000000 2.142730252364
2.142730287875 0.000000000000 0.000000000000
0.000000000000 2.142730287875 0.000000000000
0.000000000000 0.000000000000 2.142730287875
atom # 2
-2.144163146365 0.000000000000 0.000000000000
0.000000000000 -2.144163146365 0.000000000000
0.000000000000 0.000000000000 -2.144163146365
-2.144163152114 0.000000000000 0.000000000000
0.000000000000 -2.144163152114 0.000000000000
0.000000000000 0.000000000000 -2.144163152114
Raman tensor (A^2)
atom # 1 pol. 1
0.731447906175E-15 0.365723953087E-15 -0.146289581235E-14
-0.365723953087E-15 0.000000000000E+00 -0.516992433644E+01
0.365723953087E-15 -0.516992433644E+01 -0.365723953087E-15
0.860975139560E-15 -0.129527233385E-15 0.195814699882E-14
-0.678113163016E-15 0.312389209929E-15 -0.516999356900E+01
0.305531885808E-14 -0.516999356900E+01 0.232387095191E-14
atom # 1 pol. 2
-0.164575778889E-14 -0.548585929631E-15 -0.516992433644E+01
-0.201148174198E-14 -0.182861976544E-15 0.914309882718E-15
-0.516992433644E+01 -0.128003383581E-14 -0.182861976544E-15
-0.495251186473E-15 -0.169909253205E-14 -0.516999356900E+01
-0.967644625877E-15 0.236196719702E-15 -0.169909253205E-14
-0.516999356900E+01 -0.133336857896E-14 0.133336857896E-14
atom # 1 pol. 3
-0.548585929631E-15 -0.516992433644E+01 0.914309882718E-15
-0.516992433644E+01 0.182861976544E-15 -0.182861976544E-15
-0.128003383581E-14 -0.164575778889E-14 0.164575778889E-14
0.129527233385E-15 -0.516999356900E+01 0.860975139560E-15
-0.516999356900E+01 -0.601920672790E-15 0.601920672790E-15
0.159242304573E-14 -0.129527233385E-15 0.860975139560E-15
atom # 2 pol. 1
0.342866206019E-15 0.388581700155E-15 0.342866206019E-15
0.754305653243E-15 -0.754305653243E-15 0.519980467606E+01
0.144003806528E-14 0.519980467606E+01 0.217148597146E-14
0.125717608874E-14 -0.525728182563E-15 0.162290004183E-14
0.205719723612E-15 -0.240006344214E-14 0.519997985879E+01
0.525728182563E-15 0.519997985879E+01 -0.205719723612E-15
atom # 2 pol. 2
0.571443676699E-15 -0.205719723612E-15 0.519980467606E+01
0.891452135651E-15 -0.125717608874E-14 0.160004229476E-15
0.519980467606E+01 0.891452135651E-15 -0.160004229476E-15
0.130289158287E-14 -0.203433948905E-14 0.519997985879E+01
0.160004229476E-15 -0.381724376035E-14 0.891452135651E-15
0.519997985879E+01 0.525728182563E-15 0.166861553596E-14
atom # 2 pol. 3
0.708590159107E-15 0.519980467606E+01 0.217148597146E-14
0.519980467606E+01 0.144003806528E-14 -0.290293387763E-14
0.708590159107E-15 -0.217148597146E-14 0.363438178381E-14
-0.205719723612E-15 0.519997985879E+01 -0.937167629786E-15
0.519997985879E+01 0.308579585417E-14 -0.891452135651E-15
-0.937167629786E-15 0.205719723612E-15 -0.313151134831E-14
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
omega( 1) = -0.062576 [THz] = -2.087321 [cm-1]
( 0.049689 0.000000 -0.196847 0.000000 -0.677291 0.000000 )
( 0.049695 0.000000 -0.196871 0.000000 -0.677371 0.000000 )
omega( 2) = -0.062576 [THz] = -2.087321 [cm-1]
( 0.704843 0.000000 -0.011033 0.000000 0.054917 0.000000 )
( 0.704926 0.000000 -0.011035 0.000000 0.054924 0.000000 )
omega( 3) = -0.062576 [THz] = -2.087321 [cm-1]
( -0.025858 0.000000 -0.679022 0.000000 0.195453 0.000000 )
( -0.025861 0.000000 -0.679102 0.000000 0.195476 0.000000 )
omega( 1) = -0.062573 [THz] = -2.087234 [cm-1]
( 0.436505 0.000000 0.550867 0.000000 0.077135 0.000000 )
( 0.436556 0.000000 0.550932 0.000000 0.077144 0.000000 )
omega( 2) = -0.062573 [THz] = -2.087234 [cm-1]
( -0.062856 0.000000 0.146271 0.000000 -0.688908 0.000000 )
( -0.062863 0.000000 0.146288 0.000000 -0.688990 0.000000 )
omega( 3) = -0.062573 [THz] = -2.087234 [cm-1]
( 0.552679 0.000000 -0.418439 0.000000 -0.139271 0.000000 )
( 0.552744 0.000000 -0.418488 0.000000 -0.139287 0.000000 )
omega( 4) = 10.685460 [THz] = 356.430944 [cm-1]
( -0.022784 0.000000 -0.360214 0.000000 0.000000 0.000000 )
( 0.058870 0.000000 0.930732 0.000000 0.000000 0.000000 )
( 0.281061 0.000000 0.223424 0.000000 0.036869 0.000000 )
( -0.726215 0.000000 -0.577290 0.000000 -0.095262 0.000000 )
omega( 5) = 10.685460 [THz] = 356.430944 [cm-1]
( 0.360214 0.000000 -0.022784 0.000000 0.000000 0.000000 )
( -0.930732 0.000000 0.058870 0.000000 0.000000 0.000000 )
( -0.117916 0.000000 0.094233 0.000000 0.327855 0.000000 )
( 0.304674 0.000000 -0.243483 0.000000 -0.847122 0.000000 )
omega( 6) = 10.685460 [THz] = 356.430944 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 -0.360934 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.932592 0.000000 )
( -0.193322 0.000000 0.267348 0.000000 -0.146372 0.000000 )
( 0.499512 0.000000 -0.690781 0.000000 0.378200 0.000000 )
**************************************************************************

214
examples/example15/reference/alas.ph.out
View File

@ -1,6 +1,6 @@
Program PHONON v.3.0 starts ...
Today is 17Oct2005 at 3:16:21
Today is 10Nov2005 at 3:19:33
Ultrasoft (Vanderbilt) Pseudopotentials
@ -84,7 +84,7 @@
Representation 1 3 modes - To be done
Representation 2 3 modes - To be done
PHONON : 0.10s CPU time
PHONON : 0.11s CPU time
Alpha used in Ewald sum = 0.4000
@ -110,9 +110,9 @@
Dielectric constant in cartesian axis
( 8.812684105 0.000000000 0.000000000 )
( 0.000000000 8.812684105 0.000000000 )
( 0.000000000 0.000000000 8.812684105 )
( 8.812684090 0.000000000 0.000000000 )
( 0.000000000 8.812684090 0.000000000 )
( 0.000000000 0.000000000 8.812684090 )
Effective charges E-U in cartesian axis
@ -134,8 +134,8 @@
k( 1) = ( -0.1250000 0.1250000 0.1250000)
Non-scf u_k: 1 ,thr. = 1.00E-12, avg iteration # = 22.2
Non-scf Du_k: 1 ,thr. = 1.00E-12, avg iteration # = 25.6
Non-scf u_k: 1 ,thr. = 1.00E-12, avg iteration # = 24.8
Non-scf Du_k: 1 ,thr. = 1.00E-12, avg iteration # = 25.8
k( 2) = ( -0.3750000 0.3750000 -0.1250000)
@ -145,7 +145,7 @@
k( 3) = ( 0.3750000 -0.3750000 0.6250000)
Non-scf u_k: 3 ,thr. = 1.00E-12, avg iteration # = 14.5
Non-scf Du_k: 3 ,thr. = 1.00E-12, avg iteration # = 21.3
Non-scf Du_k: 3 ,thr. = 1.00E-12, avg iteration # = 21.2
k( 4) = ( 0.1250000 -0.1250000 0.3750000)
@ -155,7 +155,7 @@
k( 5) = ( -0.1250000 0.6250000 0.1250000)
Non-scf u_k: 5 ,thr. = 1.00E-12, avg iteration # = 15.2
Non-scf Du_k: 5 ,thr. = 1.00E-12, avg iteration # = 21.7
Non-scf Du_k: 5 ,thr. = 1.00E-12, avg iteration # = 21.6
k( 6) = ( 0.6250000 -0.1250000 0.8750000)
@ -174,8 +174,8 @@
k( 9) = ( -0.3750000 0.3750000 0.3750000)
Non-scf u_k: 9 ,thr. = 1.00E-12, avg iteration # = 21.4
Non-scf Du_k: 9 ,thr. = 1.00E-12, avg iteration # = 23.7
Non-scf u_k: 9 ,thr. = 1.00E-12, avg iteration # = 19.3
Non-scf Du_k: 9 ,thr. = 1.00E-12, avg iteration # = 23.6
k( 10) = ( 0.3750000 -0.3750000 1.1250000)
@ -184,9 +184,9 @@
Dielectric constant from finite-differences
( 8.812289580 0.000000000 0.000000000 )
( 0.000000000 8.812289580 0.000000000 )
( 0.000000000 0.000000000 8.812289580 )
( 8.812500162 0.000000000 0.000000000 )
( 0.000000000 8.812500162 0.000000000 )
( 0.000000000 0.000000000 8.812500162 )
Electro-optic tensor is defined as
the derivative of the dielectric tensor
@ -201,15 +201,15 @@
Electro-optic tensor in cartesian axis:
( 0.000000000 0.000000000 0.000000000 )
( 0.000000000 0.000000000 40.479732271 )
( 0.000000000 40.479732271 0.000000000 )
( 0.000000000 0.000000000 40.479473173 )
( 0.000000000 40.479473173 0.000000000 )
( 0.000000000 0.000000000 40.479732271 )
( 0.000000000 0.000000000 40.479473173 )
( 0.000000000 0.000000000 0.000000000 )
( 40.479732271 0.000000000 0.000000000 )
( 40.479473173 0.000000000 0.000000000 )
( 0.000000000 40.479732271 0.000000000 )
( 40.479732271 0.000000000 0.000000000 )
( 0.000000000 40.479473173 0.000000000 )
( 40.479473173 0.000000000 0.000000000 )
( 0.000000000 0.000000000 0.000000000 )
@ -243,76 +243,76 @@
atom 1
( 0.000000000 0.000000000 0.000000000 )
( 0.000000000 0.000000000 -0.784713304 )
( 0.000000000 -0.784713304 0.000000000 )
( 0.000000000 0.000000000 -0.784723813 )
( 0.000000000 -0.784723813 0.000000000 )
( 0.000000000 0.000000000 -0.784713304 )
( 0.000000000 0.000000000 -0.784723813 )
( 0.000000000 0.000000000 0.000000000 )
( -0.784713304 0.000000000 0.000000000 )
( -0.784723813 0.000000000 0.000000000 )
( 0.000000000 -0.784713304 0.000000000 )
( -0.784713304 0.000000000 0.000000000 )
( 0.000000000 -0.784723813 0.000000000 )
( -0.784723813 0.000000000 0.000000000 )
( 0.000000000 0.000000000 0.000000000 )
atom 2
( 0.000000000 0.000000000 0.000000000 )
( 0.000000000 0.000000000 0.789248671 )
( 0.000000000 0.789248671 0.000000000 )
( 0.000000000 0.000000000 0.789275260 )
( 0.000000000 0.789275260 0.000000000 )
( 0.000000000 0.000000000 0.789248671 )
( 0.000000000 0.000000000 0.789275260 )
( 0.000000000 0.000000000 0.000000000 )
( 0.789248671 0.000000000 0.000000000 )
( 0.789275260 0.000000000 0.000000000 )
( 0.000000000 0.789248671 0.000000000 )
( 0.789248671 0.000000000 0.000000000 )
( 0.000000000 0.789275260 0.000000000 )
( 0.789275260 0.000000000 0.000000000 )
( 0.000000000 0.000000000 0.000000000 )
Raman tensor (A^2)
atom # 1 pol. 1
0.731447906175E-15 0.365723953087E-15 -0.146289581235E-14
-0.365723953087E-15 0.000000000000E+00 -0.516992433644E+01
0.365723953087E-15 -0.516992433644E+01 -0.365723953087E-15
0.860975139560E-15 -0.129527233385E-15 0.195814699882E-14
-0.678113163016E-15 0.312389209929E-15 -0.516999356900E+01
0.305531885808E-14 -0.516999356900E+01 0.232387095191E-14
atom # 1 pol. 2
-0.164575778889E-14 -0.548585929631E-15 -0.516992433644E+01
-0.201148174198E-14 -0.182861976544E-15 0.914309882718E-15
-0.516992433644E+01 -0.128003383581E-14 -0.182861976544E-15
-0.495251186473E-15 -0.169909253205E-14 -0.516999356900E+01
-0.967644625877E-15 0.236196719702E-15 -0.169909253205E-14
-0.516999356900E+01 -0.133336857896E-14 0.133336857896E-14
atom # 1 pol. 3
-0.548585929631E-15 -0.516992433644E+01 0.914309882718E-15
-0.516992433644E+01 0.182861976544E-15 -0.182861976544E-15
-0.128003383581E-14 -0.164575778889E-14 0.164575778889E-14
0.129527233385E-15 -0.516999356900E+01 0.860975139560E-15
-0.516999356900E+01 -0.601920672790E-15 0.601920672790E-15
0.159242304573E-14 -0.129527233385E-15 0.860975139560E-15
atom # 2 pol. 1
0.342866206019E-15 0.388581700155E-15 0.342866206019E-15
0.754305653243E-15 -0.754305653243E-15 0.519980467606E+01
0.144003806528E-14 0.519980467606E+01 0.217148597146E-14
0.125717608874E-14 -0.525728182563E-15 0.162290004183E-14
0.205719723612E-15 -0.240006344214E-14 0.519997985879E+01
0.525728182563E-15 0.519997985879E+01 -0.205719723612E-15
atom # 2 pol. 2
0.571443676699E-15 -0.205719723612E-15 0.519980467606E+01
0.891452135651E-15 -0.125717608874E-14 0.160004229476E-15
0.519980467606E+01 0.891452135651E-15 -0.160004229476E-15
0.130289158287E-14 -0.203433948905E-14 0.519997985879E+01
0.160004229476E-15 -0.381724376035E-14 0.891452135651E-15
0.519997985879E+01 0.525728182563E-15 0.166861553596E-14
atom # 2 pol. 3
0.708590159107E-15 0.519980467606E+01 0.217148597146E-14
0.519980467606E+01 0.144003806528E-14 -0.290293387763E-14
0.708590159107E-15 -0.217148597146E-14 0.363438178381E-14
-0.205719723612E-15 0.519997985879E+01 -0.937167629786E-15
0.519997985879E+01 0.308579585417E-14 -0.891452135651E-15
-0.937167629786E-15 0.205719723612E-15 -0.313151134831E-14
Representation # 1 modes # 1 2 3
Self-consistent Calculation
iter # 1 total cpu time : 28.7 secs av.it.: 4.8
iter # 1 total cpu time : 28.0 secs av.it.: 4.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.542E-07
iter # 2 total cpu time : 29.4 secs av.it.: 9.3
iter # 2 total cpu time : 28.6 secs av.it.: 9.2
thresh= 0.233E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.464E-09
iter # 3 total cpu time : 30.0 secs av.it.: 9.2
thresh= 0.215E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.387E-10
iter # 3 total cpu time : 29.2 secs av.it.: 9.2
thresh= 0.216E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.387E-10
iter # 4 total cpu time : 30.6 secs av.it.: 8.9
iter # 4 total cpu time : 29.9 secs av.it.: 8.9
thresh= 0.622E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.225E-11
iter # 5 total cpu time : 31.3 secs av.it.: 9.3
iter # 5 total cpu time : 30.5 secs av.it.: 9.3
thresh= 0.150E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.845E-15
End of self-consistent calculation
@ -324,19 +324,19 @@
Self-consistent Calculation
iter # 1 total cpu time : 31.8 secs av.it.: 5.7
iter # 1 total cpu time : 30.9 secs av.it.: 5.7
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-06
iter # 2 total cpu time : 32.5 secs av.it.: 9.5
iter # 2 total cpu time : 31.6 secs av.it.: 9.5
thresh= 0.937E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.429E-07
iter # 3 total cpu time : 33.1 secs av.it.: 9.3
iter # 3 total cpu time : 32.2 secs av.it.: 9.3
thresh= 0.207E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.509E-10
iter # 4 total cpu time : 33.8 secs av.it.: 9.4
iter # 4 total cpu time : 32.9 secs av.it.: 9.4
thresh= 0.714E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.116E-11
iter # 5 total cpu time : 34.5 secs av.it.: 9.3
iter # 5 total cpu time : 33.5 secs av.it.: 9.3
thresh= 0.108E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.124E-13
End of self-consistent calculation
@ -349,9 +349,9 @@
Dielectric constant in cartesian axis
( 8.81229 0.00000 0.00000 )
( 0.00000 8.81229 0.00000 )
( 0.00000 0.00000 8.81229 )
( 8.81250 0.00000 0.00000 )
( 0.00000 8.81250 0.00000 )
( 0.00000 0.00000 8.81250 )
Effective charges E-U in cartesian axis
@ -369,9 +369,9 @@
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
omega( 1) = -0.062576 [THz] = -2.087321 [cm-1]
omega( 2) = -0.062576 [THz] = -2.087321 [cm-1]
omega( 3) = -0.062576 [THz] = -2.087321 [cm-1]
omega( 1) = -0.062573 [THz] = -2.087234 [cm-1]
omega( 2) = -0.062573 [THz] = -2.087234 [cm-1]
omega( 3) = -0.062573 [THz] = -2.087234 [cm-1]
omega( 4) = 10.685460 [THz] = 356.430944 [cm-1]
omega( 5) = 10.685460 [THz] = 356.430944 [cm-1]
omega( 6) = 10.685460 [THz] = 356.430944 [cm-1]
@ -380,35 +380,35 @@
Calling punch_plot_ph
Writing on file alas.drho
PHONON : 34.57s CPU time
PHONON : 33.60s CPU time
INITIALIZATION:
phq_setup : 0.01s CPU
phq_init : 0.08s CPU
phq_init : 0.09s CPU
phq_init : 0.08s CPU
init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg)
init_us_1 : 0.04s CPU
phq_init : 0.09s CPU
init_vloc : 0.01s CPU ( 2 calls, 0.005 s avg)
init_us_1 : 0.05s CPU
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
solve_e : 3.97s CPU
solve_e : 3.95s CPU
dielec : 0.00s CPU
zstar_eu : 0.13s CPU
zstar_eu : 0.12s CPU
RAMAN COEFFICIENTS, THIRD-ORDER CHI:
dhdrhopsi : 14.55s CPU
el_opt : 0.00s CPU
dvpsi_e2 : 0.49s CPU
solve_e2 : 8.40s CPU
dhdrhopsi : 13.97s CPU
el_opt : 0.01s CPU
dvpsi_e2 : 0.42s CPU
solve_e2 : 8.39s CPU
DYNAMICAL MATRIX:
dynmat0 : 0.01s CPU
phqscf : 6.21s CPU
phqscf : 5.90s CPU
dynmatrix : 0.01s CPU
phqscf : 6.21s CPU
solve_linter : 6.18s CPU ( 2 calls, 3.090 s avg)
drhodv : 0.03s CPU ( 2 calls, 0.015 s avg)
phqscf : 5.90s CPU
solve_linter : 5.88s CPU ( 2 calls, 2.940 s avg)
drhodv : 0.01s CPU ( 2 calls, 0.005 s avg)
dynmat0 : 0.01s CPU
dynmat_us : 0.01s CPU
@ -416,41 +416,41 @@
dynmat_us : 0.01s CPU
phqscf : 6.21s CPU
solve_linter : 6.18s CPU ( 2 calls, 3.090 s avg)
phqscf : 5.90s CPU
solve_linter : 5.88s CPU ( 2 calls, 2.940 s avg)
solve_linter : 6.18s CPU ( 2 calls, 3.090 s avg)
dvqpsi_us : 0.73s CPU ( 360 calls, 0.002 s avg)
ortho : 0.01s CPU ( 300 calls, 0.000 s avg)
cgsolve : 26.20s CPU ( 1200 calls, 0.022 s avg)
incdrhoscf : 1.20s CPU ( 810 calls, 0.001 s avg)
vpsifft : 0.24s CPU ( 240 calls, 0.001 s avg)
solve_linter : 5.88s CPU ( 2 calls, 2.940 s avg)
dvqpsi_us : 0.74s CPU ( 360 calls, 0.002 s avg)
ortho : 0.05s CPU ( 300 calls, 0.000 s avg)
cgsolve : 25.03s CPU ( 1200 calls, 0.021 s avg)
incdrhoscf : 1.50s CPU ( 810 calls, 0.002 s avg)
vpsifft : 0.29s CPU ( 240 calls, 0.001 s avg)
dv_of_drho : 0.13s CPU ( 90 calls, 0.001 s avg)
mix_pot : 0.19s CPU ( 21 calls, 0.009 s avg)
symdvscf : 0.46s CPU ( 12 calls, 0.038 s avg)
mix_pot : 0.18s CPU ( 21 calls, 0.009 s avg)
symdvscf : 0.45s CPU ( 12 calls, 0.038 s avg)
dvqpsi_us : 0.73s CPU ( 360 calls, 0.002 s avg)
dvqpsi_us : 0.74s CPU ( 360 calls, 0.002 s avg)
dvqpsi_us_on : 0.03s CPU ( 360 calls, 0.000 s avg)
cgsolve : 26.20s CPU ( 1200 calls, 0.022 s avg)
ch_psi : 25.28s CPU ( 17025 calls, 0.001 s avg)
cgsolve : 25.03s CPU ( 1200 calls, 0.021 s avg)
ch_psi : 24.07s CPU ( 17021 calls, 0.001 s avg)
ch_psi : 25.28s CPU ( 17025 calls, 0.001 s avg)
h_psiq : 23.13s CPU ( 17025 calls, 0.001 s avg)
last : 1.95s CPU ( 17025 calls, 0.000 s avg)
ch_psi : 24.07s CPU ( 17021 calls, 0.001 s avg)
h_psiq : 22.25s CPU ( 17021 calls, 0.001 s avg)
last : 1.65s CPU ( 17021 calls, 0.000 s avg)
h_psiq : 23.13s CPU ( 17025 calls, 0.001 s avg)
firstfft : 11.03s CPU ( 65760 calls, 0.000 s avg)
secondfft : 10.30s CPU ( 65760 calls, 0.000 s avg)
add_vuspsi : 0.89s CPU ( 20646 calls, 0.000 s avg)
h_psiq : 22.25s CPU ( 17021 calls, 0.001 s avg)
firstfft : 10.18s CPU ( 65730 calls, 0.000 s avg)
secondfft : 10.25s CPU ( 65730 calls, 0.000 s avg)
add_vuspsi : 0.95s CPU ( 20653 calls, 0.000 s avg)
incdrhoscf : 1.20s CPU ( 810 calls, 0.001 s avg)
incdrhoscf : 1.50s CPU ( 810 calls, 0.002 s avg)
General routines
ccalbec : 1.31s CPU ( 43182 calls, 0.000 s avg)
ccalbec : 1.17s CPU ( 43196 calls, 0.000 s avg)
cft3 : 0.10s CPU ( 272 calls, 0.000 s avg)
cft3s : 22.70s CPU ( 149492 calls, 0.000 s avg)
davcio : 0.28s CPU ( 4039 calls, 0.000 s avg)
write_rec : 0.02s CPU ( 10 calls, 0.002 s avg)
cft3s : 22.15s CPU ( 149432 calls, 0.000 s avg)
davcio : 0.24s CPU ( 4039 calls, 0.000 s avg)
write_rec : 0.00s CPU ( 10 calls, 0.000 s avg)

48
examples/example15/reference/alas.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 3:16:20
Today is 10Nov2005 at 3:19:32
Ultrasoft (Vanderbilt) Pseudopotentials
@ -77,7 +77,7 @@
starting charge 7.99774, renormalised to 8.00000
Starting wfc are atomic
total cpu time spent up to now is 0.18 secs
total cpu time spent up to now is 0.16 secs
Self-consistent Calculation
@ -100,7 +100,7 @@
Davidson diagonalization with overlap
ethr = 7.84E-04, avg # of iterations = 1.8
total cpu time spent up to now is 0.33 secs
total cpu time spent up to now is 0.34 secs
total energy = -16.89199873 ryd
estimated scf accuracy < 0.00566873 ryd
@ -109,7 +109,7 @@
Davidson diagonalization with overlap
ethr = 7.09E-05, avg # of iterations = 1.8
total cpu time spent up to now is 0.40 secs
total cpu time spent up to now is 0.41 secs
total energy = -16.89310471 ryd
estimated scf accuracy < 0.00033237 ryd
@ -211,41 +211,41 @@
PWSCF : 0.66s CPU time
init_run : 0.16s CPU
electrons : 0.43s CPU
init_run : 0.14s CPU
electrons : 0.45s CPU
forces : 0.01s CPU
stress : 0.03s CPU
electrons : 0.43s CPU
c_bands : 0.32s CPU ( 7 calls, 0.046 s avg)
electrons : 0.45s CPU
c_bands : 0.36s CPU ( 7 calls, 0.051 s avg)
sum_band : 0.07s CPU ( 7 calls, 0.010 s avg)
v_of_rho : 0.02s CPU ( 7 calls, 0.003 s avg)
v_of_rho : 0.00s CPU ( 7 calls, 0.000 s avg)
mix_rho : 0.00s CPU ( 7 calls, 0.000 s avg)
c_bands : 0.32s CPU ( 7 calls, 0.046 s avg)
init_us_2 : 0.02s CPU ( 170 calls, 0.000 s avg)
cegterg : 0.30s CPU ( 70 calls, 0.004 s avg)
c_bands : 0.36s CPU ( 7 calls, 0.051 s avg)
init_us_2 : 0.00s CPU ( 170 calls, 0.000 s avg)
cegterg : 0.35s CPU ( 70 calls, 0.005 s avg)
sum_band : 0.07s CPU ( 7 calls, 0.010 s avg)
wfcrot : 0.06s CPU ( 10 calls, 0.006 s avg)
cegterg : 0.30s CPU ( 70 calls, 0.004 s avg)
wfcrot : 0.05s CPU ( 10 calls, 0.005 s avg)
cegterg : 0.35s CPU ( 70 calls, 0.005 s avg)
h_psi : 0.31s CPU ( 202 calls, 0.002 s avg)
g_psi : 0.00s CPU ( 122 calls, 0.000 s avg)
overlap : 0.00s CPU ( 122 calls, 0.000 s avg)
cdiaghg : 0.02s CPU ( 192 calls, 0.000 s avg)
update : 0.01s CPU ( 122 calls, 0.000 s avg)
overlap : 0.01s CPU ( 122 calls, 0.000 s avg)
cdiaghg : 0.06s CPU ( 192 calls, 0.000 s avg)
update : 0.00s CPU ( 122 calls, 0.000 s avg)
last : 0.00s CPU ( 70 calls, 0.000 s avg)
h_psi : 0.31s CPU ( 202 calls, 0.002 s avg)
init : 0.00s CPU ( 202 calls, 0.000 s avg)
firstfft : 0.16s CPU ( 838 calls, 0.000 s avg)
secondfft : 0.08s CPU ( 838 calls, 0.000 s avg)
add_vuspsi : 0.03s CPU ( 202 calls, 0.000 s avg)
init : 0.01s CPU ( 202 calls, 0.000 s avg)
firstfft : 0.14s CPU ( 838 calls, 0.000 s avg)
secondfft : 0.11s CPU ( 838 calls, 0.000 s avg)
add_vuspsi : 0.01s CPU ( 202 calls, 0.000 s avg)
General routines
ccalbec : 0.01s CPU ( 222 calls, 0.000 s avg)
cft3 : 0.04s CPU ( 34 calls, 0.001 s avg)
ccalbec : 0.04s CPU ( 222 calls, 0.000 s avg)
cft3 : 0.01s CPU ( 34 calls, 0.000 s avg)
cft3s : 0.28s CPU ( 1956 calls, 0.000 s avg)
davcio : 0.00s CPU ( 240 calls, 0.000 s avg)
davcio : 0.01s CPU ( 240 calls, 0.000 s avg)

4
examples/example16/reference/AlAs110.pp_stm+.out
View File

@ -1,6 +1,6 @@
Program POST-PROC v.3.0 starts ...
Today is 17Oct2005 at 3:22:43
Today is 10Nov2005 at 3:25:54
Reading file AlAs110.save ... only dimensions
read complete
@ -21,7 +21,7 @@
Use the true wfcs
Sample bias = 1.0000 eV
STM: 0.27s cpu time
STM: 0.28s cpu time
Writing data to file AlAsresm+1.0
Reading header from file AlAsresm+1.0
Reading data from file AlAsresm+1.0

4
examples/example16/reference/AlAs110.pp_stm-.out
View File

@ -1,6 +1,6 @@
Program POST-PROC v.3.0 starts ...
Today is 17Oct2005 at 3:22:40
Today is 10Nov2005 at 3:25:51
Reading file AlAs110.save ... only dimensions
read complete
@ -21,7 +21,7 @@
Use the true wfcs
Sample bias = -1.0000 eV
STM: 1.08s cpu time
STM: 1.09s cpu time
Writing data to file AlAsresm-1.0
Reading header from file AlAsresm-1.0
Reading data from file AlAsresm-1.0

52
examples/example16/reference/AlAs110re.nonscf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 3:19: 6
Today is 10Nov2005 at 3:22:16
Ultrasoft (Vanderbilt) Pseudopotentials
@ -101,7 +101,7 @@
The potential is recalculated from file AlAs110.rho
Starting wfc are atomic
total cpu time spent up to now is 31.54 secs
total cpu time spent up to now is 31.95 secs
Band Structure Calculation
Davidson diagonalization with overlap
@ -128,7 +128,7 @@
WARNING: 1 eigenvalues not converged
ethr = 1.79E-09, avg # of iterations = 26.6
total cpu time spent up to now is 207.47 secs
total cpu time spent up to now is 209.22 secs
End of band structure calculation
@ -304,40 +304,40 @@
Writing output data file AlAs110.save
PWSCF : 3m32.71s CPU time
PWSCF : 3m34.45s CPU time
init_run : 31.52s CPU
electrons : 175.94s CPU
init_run : 31.93s CPU
electrons : 177.28s CPU
electrons : 175.94s CPU
c_bands : 175.93s CPU
electrons : 177.28s CPU
c_bands : 177.27s CPU
sum_band : 5.20s CPU
v_of_rho : 0.04s CPU
c_bands : 175.93s CPU
init_us_2 : 0.44s CPU ( 63 calls, 0.007 s avg)
cegterg : 175.46s CPU ( 42 calls, 4.178 s avg)
c_bands : 177.27s CPU
init_us_2 : 0.43s CPU ( 63 calls, 0.007 s avg)
cegterg : 176.77s CPU ( 42 calls, 4.209 s avg)
sum_band : 5.20s CPU
wfcrot : 30.56s CPU ( 21 calls, 1.455 s avg)
cegterg : 175.46s CPU ( 42 calls, 4.178 s avg)
h_psi : 157.56s CPU ( 622 calls, 0.253 s avg)
g_psi : 1.42s CPU ( 559 calls, 0.003 s avg)
overlap : 13.00s CPU ( 559 calls, 0.023 s avg)
cdiaghg : 10.17s CPU ( 580 calls, 0.018 s avg)
update : 11.61s CPU ( 559 calls, 0.021 s avg)
last : 5.71s CPU ( 105 calls, 0.054 s avg)
wfcrot : 30.92s CPU ( 21 calls, 1.472 s avg)
cegterg : 176.77s CPU ( 42 calls, 4.209 s avg)
h_psi : 159.22s CPU ( 622 calls, 0.256 s avg)
g_psi : 1.33s CPU ( 559 calls, 0.002 s avg)
overlap : 12.93s CPU ( 559 calls, 0.023 s avg)
cdiaghg : 10.20s CPU ( 580 calls, 0.018 s avg)
update : 11.56s CPU ( 559 calls, 0.021 s avg)
last : 5.84s CPU ( 105 calls, 0.056 s avg)
h_psi : 157.56s CPU ( 622 calls, 0.253 s avg)
init : 0.83s CPU ( 622 calls, 0.001 s avg)
firstfft : 66.18s CPU ( 11025 calls, 0.006 s avg)
secondfft : 66.38s CPU ( 11025 calls, 0.006 s avg)
add_vuspsi : 6.18s CPU ( 622 calls, 0.010 s avg)
h_psi : 159.22s CPU ( 622 calls, 0.256 s avg)
init : 0.93s CPU ( 622 calls, 0.001 s avg)
firstfft : 67.64s CPU ( 11025 calls, 0.006 s avg)
secondfft : 66.49s CPU ( 11025 calls, 0.006 s avg)
add_vuspsi : 6.53s CPU ( 622 calls, 0.010 s avg)
General routines
ccalbec : 5.55s CPU ( 622 calls, 0.009 s avg)
cft3 : 0.03s CPU ( 3 calls, 0.010 s avg)
cft3s : 123.38s CPU ( 22764 calls, 0.005 s avg)
davcio : 0.47s CPU ( 105 calls, 0.004 s avg)
cft3s : 124.30s CPU ( 22764 calls, 0.005 s avg)
davcio : 0.51s CPU ( 105 calls, 0.005 s avg)

74
examples/example16/reference/AlAs110re.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 3:16:58
Today is 10Nov2005 at 3:20: 9
Ultrasoft (Vanderbilt) Pseudopotentials
@ -93,7 +93,7 @@
negative rho (up, down): 0.195E-02 0.000E+00
Starting wfc are atomic
total cpu time spent up to now is 12.26 secs
total cpu time spent up to now is 12.23 secs
Self-consistent Calculation
@ -103,7 +103,7 @@
negative rho (up, down): 0.418E-03 0.000E+00
total cpu time spent up to now is 22.80 secs
total cpu time spent up to now is 22.73 secs
total energy = -118.51607329 ryd
estimated scf accuracy < 0.56747234 ryd
@ -114,7 +114,7 @@
negative rho (up, down): 0.151E-03 0.000E+00
total cpu time spent up to now is 36.87 secs
total cpu time spent up to now is 36.71 secs
total energy = -118.62232455 ryd
estimated scf accuracy < 0.15528816 ryd
@ -125,7 +125,7 @@
negative rho (up, down): 0.925E-04 0.000E+00
total cpu time spent up to now is 50.58 secs
total cpu time spent up to now is 50.40 secs
total energy = -118.60226561 ryd
estimated scf accuracy < 0.43613570 ryd
@ -136,7 +136,7 @@
negative rho (up, down): 0.157E-05 0.000E+00
total cpu time spent up to now is 63.67 secs
total cpu time spent up to now is 63.46 secs
total energy = -118.66992121 ryd
estimated scf accuracy < 0.03679963 ryd
@ -145,7 +145,7 @@
Davidson diagonalization with overlap
ethr = 6.57E-05, avg # of iterations = 2.1
total cpu time spent up to now is 74.73 secs
total cpu time spent up to now is 74.51 secs
total energy = -118.67431272 ryd
estimated scf accuracy < 0.00233735 ryd
@ -154,7 +154,7 @@
Davidson diagonalization with overlap
ethr = 4.17E-06, avg # of iterations = 4.0
total cpu time spent up to now is 88.35 secs
total cpu time spent up to now is 88.16 secs
total energy = -118.67503767 ryd
estimated scf accuracy < 0.00008662 ryd
@ -163,7 +163,7 @@
Davidson diagonalization with overlap
ethr = 1.55E-07, avg # of iterations = 3.1
total cpu time spent up to now is 102.12 secs
total cpu time spent up to now is 101.87 secs
total energy = -118.67505798 ryd
estimated scf accuracy < 0.00003099 ryd
@ -172,7 +172,7 @@
Davidson diagonalization with overlap
ethr = 5.53E-08, avg # of iterations = 2.9
total cpu time spent up to now is 114.56 secs
total cpu time spent up to now is 114.30 secs
total energy = -118.67506345 ryd
estimated scf accuracy < 0.00000713 ryd
@ -181,7 +181,7 @@
Davidson diagonalization with overlap
ethr = 1.27E-08, avg # of iterations = 2.1
total cpu time spent up to now is 126.60 secs
total cpu time spent up to now is 126.30 secs
End of self-consistent calculation
@ -254,41 +254,41 @@
Writing output data file AlAs110.save
PWSCF : 2m 6.61s CPU time
PWSCF : 2m 6.31s CPU time
init_run : 12.24s CPU
electrons : 114.34s CPU
init_run : 12.21s CPU
electrons : 114.07s CPU
electrons : 114.34s CPU
c_bands : 98.73s CPU ( 9 calls, 10.970 s avg)
electrons : 114.07s CPU
c_bands : 98.47s CPU ( 9 calls, 10.941 s avg)
sum_band : 14.80s CPU ( 9 calls, 1.644 s avg)
v_of_rho : 0.44s CPU ( 10 calls, 0.044 s avg)
v_of_rho : 0.40s CPU ( 10 calls, 0.040 s avg)
mix_rho : 0.14s CPU ( 9 calls, 0.016 s avg)
c_bands : 98.73s CPU ( 9 calls, 10.970 s avg)
init_us_2 : 1.04s CPU ( 152 calls, 0.007 s avg)
cegterg : 97.61s CPU ( 72 calls, 1.356 s avg)
c_bands : 98.47s CPU ( 9 calls, 10.941 s avg)
init_us_2 : 0.97s CPU ( 152 calls, 0.006 s avg)
cegterg : 97.26s CPU ( 72 calls, 1.351 s avg)
sum_band : 14.80s CPU ( 9 calls, 1.644 s avg)
wfcrot : 11.52s CPU ( 8 calls, 1.440 s avg)
cegterg : 97.61s CPU ( 72 calls, 1.356 s avg)
h_psi : 91.53s CPU ( 293 calls, 0.312 s avg)
g_psi : 0.70s CPU ( 213 calls, 0.003 s avg)
overlap : 4.34s CPU ( 213 calls, 0.020 s avg)
cdiaghg : 2.43s CPU ( 285 calls, 0.009 s avg)
update : 3.83s CPU ( 213 calls, 0.018 s avg)
last : 1.46s CPU ( 72 calls, 0.020 s avg)
wfcrot : 11.49s CPU ( 8 calls, 1.436 s avg)
cegterg : 97.26s CPU ( 72 calls, 1.351 s avg)
h_psi : 91.41s CPU ( 293 calls, 0.312 s avg)
g_psi : 0.71s CPU ( 213 calls, 0.003 s avg)
overlap : 4.32s CPU ( 213 calls, 0.020 s avg)
cdiaghg : 2.44s CPU ( 285 calls, 0.009 s avg)
update : 3.76s CPU ( 213 calls, 0.018 s avg)
last : 1.39s CPU ( 72 calls, 0.019 s avg)
h_psi : 91.53s CPU ( 293 calls, 0.312 s avg)
init : 0.54s CPU ( 293 calls, 0.002 s avg)
firstfft : 38.54s CPU ( 6410 calls, 0.006 s avg)
secondfft : 38.29s CPU ( 6410 calls, 0.006 s avg)
add_vuspsi : 3.49s CPU ( 293 calls, 0.012 s avg)
h_psi : 91.41s CPU ( 293 calls, 0.312 s avg)
init : 0.50s CPU ( 293 calls, 0.002 s avg)
firstfft : 38.57s CPU ( 6410 calls, 0.006 s avg)
secondfft : 38.47s CPU ( 6410 calls, 0.006 s avg)
add_vuspsi : 3.55s CPU ( 293 calls, 0.012 s avg)
General routines
ccalbec : 3.13s CPU ( 293 calls, 0.011 s avg)
cft3 : 0.45s CPU ( 40 calls, 0.011 s avg)
cft3s : 78.98s CPU ( 14836 calls, 0.005 s avg)
davcio : 0.60s CPU ( 224 calls, 0.003 s avg)
ccalbec : 3.08s CPU ( 293 calls, 0.011 s avg)
cft3 : 0.38s CPU ( 40 calls, 0.009 s avg)
cft3s : 79.56s CPU ( 14836 calls, 0.005 s avg)
davcio : 0.75s CPU ( 224 calls, 0.003 s avg)

28
examples/example17/reference/H2+H.axsf
View File

@ -6,36 +6,36 @@
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PRIMCOORD 1
3 1
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H -2.4165926535 0.0000000000 0.0000000000 -0.0006811599 0.0000000000 0.0000000000
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H 0.8243343408 0.0000000000 0.0000000000 0.0002656877 0.0000000000 0.0000000000
PRIMCOORD 2
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H -1.9068119576 0.0000000000 0.0000000000 -0.0043353329 0.0000000000 0.0000000000
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PRIMCOORD 3
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H 0.8785522724 0.0000000000 0.0000000000 -0.0053423109 0.0000000000 0.0000000000
PRIMCOORD 4
3 1
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H -1.0610594841 0.0000000000 0.0000000000 0.0036273926 0.0000000000 0.0000000000
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H -0.8785526943 0.0000000000 0.0000000000 0.0053423245 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
H 1.4251929856 0.0000000000 0.0000000000 0.0086955810 0.0000000000 0.0000000000
H 1.4251946851 0.0000000000 0.0000000000 0.0086955660 0.0000000000 0.0000000000
PRIMCOORD 6
3 1
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H 1.9068116126 0.0000000000 0.0000000000 0.0043353344 0.0000000000 0.0000000000
H 1.9068119172 0.0000000000 0.0000000000 0.0043353337 0.0000000000 0.0000000000
PRIMCOORD 7
3 1
H -0.8243343408 0.0000000000 0.0000000000 -0.0002654673 0.0000000000 0.0000000000
H -0.8243343408 0.0000000000 0.0000000000 -0.0002655058 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
H 2.4165926535 0.0000000000 0.0000000000 0.0006816882 0.0000000000 0.0000000000
H 2.4165926535 0.0000000000 0.0000000000 0.0006816013 0.0000000000 0.0000000000

14
examples/example17/reference/H2+H.dat
View File

@ -1,7 +1,7 @@
0.0000000000 0.0000000000 0.0185373335
0.1819728338 0.0285220090 0.0697985817
0.3546273664 0.1265006147 0.0182607936
0.4999999882 0.2052629066 0.0987153235
0.6453726217 0.1265006233 0.0182607159
0.8180271866 0.0285220022 0.0697987967
1.0000000000 -0.0000000001 0.0185498619
0.0000000000 0.0000000000 0.0185354864
0.1819726468 0.0285219611 0.0697963618
0.3546265924 0.1265001055 0.0182666617
0.4999999497 0.2052627417 0.0987074350
0.6453733221 0.1265001679 0.0182664311
0.8180273387 0.0285219659 0.0697966723
1.0000000000 -0.0000000002 0.0185474975

194
examples/example17/reference/H2+H.int
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0.1200000000 0.0118582961
0.1300000000 0.0140201974
0.1400000000 0.0163797627
0.1500000000 0.0189406547
0.1600000000 0.0217065363
0.1700000000 0.0246810703
0.1800000000 0.0278679194
0.1900000000 0.0312971473
0.2000000000 0.0350215360
0.2100000000 0.0390374894
0.2200000000 0.0433397595
0.2300000000 0.0479230980
0.2400000000 0.0527822568
0.2500000000 0.0579119878
0.2600000000 0.0633070428
0.2700000000 0.0689621736
0.2800000000 0.0748721321
0.2900000000 0.0810316702
0.3000000000 0.0874355396
0.3100000000 0.0940784923
0.3200000000 0.1009552800
0.3300000000 0.1080606547
0.3400000000 0.1153893681
0.3500000000 0.1229361722
0.3600000000 0.1306782065
0.3700000000 0.1384864752
0.3800000000 0.1462633028
0.3900000000 0.1539211340
0.4000000000 0.1613724137
0.4100000000 0.1685295868
0.4200000000 0.1753050980
0.4300000000 0.1816113922
0.4400000000 0.1873609142
0.4500000000 0.1924661089
0.4600000000 0.1968394211
0.4700000000 0.2003932956
0.4800000000 0.2030401774
0.4900000000 0.2046925111
0.5000000000 0.2052627417
0.5100000000 0.2046925006
0.5200000000 0.2030401592
0.5300000000 0.2003932723
0.5400000000 0.1968393949
0.5500000000 0.1924660817
0.5600000000 0.1873608876
0.5700000000 0.1816113674
0.5800000000 0.1753050760
0.5900000000 0.1685295682
0.6000000000 0.1613723988
0.6100000000 0.1539211227
0.6200000000 0.1462632947
0.6300000000 0.1384864696
0.6400000000 0.1306782024
0.6500000000 0.1229361688
0.6600000000 0.1153893656
0.6700000000 0.1080606530
0.6800000000 0.1009552790
0.6900000000 0.0940784918
0.7000000000 0.0874355396
0.7100000000 0.0810316705
0.7200000000 0.0748721327
0.7300000000 0.0689621744
0.7400000000 0.0633070437
0.7500000000 0.0579119888
0.7600000000 0.0527822578
0.7700000000 0.0479230989
0.7800000000 0.0433397603
0.7900000000 0.0390374900
0.8000000000 0.0350215364
0.8100000000 0.0312971475
0.8200000000 0.0278679193
0.8300000000 0.0246810698
0.8400000000 0.0217065356
0.8500000000 0.0189406539
0.8600000000 0.0163797617
0.8700000000 0.0140201964
0.8800000000 0.0118582950
0.8900000000 0.0098903948
0.9000000000 0.0081128329
0.9100000000 0.0065219464
0.9200000000 0.0051140727
0.9300000000 0.0038855488
0.9400000000 0.0028327119
0.9500000000 0.0019518992
0.9600000000 0.0012394479
0.9700000000 0.0006916952
0.9800000000 0.0003049781
0.9900000000 0.0000756339
1.0000000000 -0.0000000001
1.0000000000 -0.0000000002

388
examples/example17/reference/H2+H.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.0 starts ...
Today is 17Oct2005 at 3:22:45
Today is 10Nov2005 at 3:25:57
Ultrasoft (Vanderbilt) Pseudopotentials
@ -32,312 +32,312 @@
tcpu = 0.0 self-consistency for image 1
tcpu = 1.4 self-consistency for image 2
tcpu = 3.0 self-consistency for image 3
tcpu = 4.6 self-consistency for image 4
tcpu = 6.2 self-consistency for image 5
tcpu = 7.9 self-consistency for image 6
tcpu = 9.4 self-consistency for image 7
tcpu = 2.8 self-consistency for image 3
tcpu = 4.4 self-consistency for image 4
tcpu = 6.0 self-consistency for image 5
tcpu = 7.5 self-consistency for image 6
tcpu = 9.0 self-consistency for image 7
activation energy (->) = 1.705781 eV
activation energy (<-) = 1.705781 eV
image energy (eV) error (eV/A) frozen
1 -49.5020596 0.018537 T
2 -49.0015164 1.594362 F
3 -48.1941196 1.852611 F
4 -47.7962789 1.708792 F
5 -48.1941196 1.852613 F
6 -49.0015164 1.594356 F
7 -49.5020596 0.018550 T
1 -49.5020596 0.018535 T
2 -49.0015164 1.594357 F
3 -48.1941196 1.852606 F
4 -47.7962789 1.708793 F
5 -48.1941196 1.852614 F
6 -49.0015164 1.594355 F
7 -49.5020596 0.018547 T
path length = 4.255 bohr
inter-image distance = 0.709 bohr
------------------------------ iteration 2 ------------------------------
tcpu = 10.8 self-consistency for image 2
tcpu = 12.2 self-consistency for image 3
tcpu = 13.8 self-consistency for image 4
tcpu = 15.8 self-consistency for image 5
tcpu = 17.4 self-consistency for image 6
tcpu = 10.4 self-consistency for image 2
tcpu = 11.6 self-consistency for image 3
tcpu = 13.2 self-consistency for image 4
tcpu = 15.2 self-consistency for image 5
tcpu = 16.7 self-consistency for image 6
activation energy (->) = 1.463749 eV
activation energy (<-) = 1.463749 eV
image energy (eV) error (eV/A) frozen
1 -49.5020596 0.018537 T
2 -49.1723753 1.381541 F
3 -48.4463974 1.810080 F
4 -48.0383104 1.727644 F
5 -48.4463977 1.810080 F
6 -49.1723747 1.381546 F
7 -49.5020596 0.018550 T
1 -49.5020596 0.018535 T
2 -49.1723747 1.381542 F
3 -48.4463967 1.810080 F
4 -48.0383105 1.727644 F
5 -48.4463978 1.810080 F
6 -49.1723745 1.381547 F
7 -49.5020596 0.018547 T
path length = 4.295 bohr
inter-image distance = 0.716 bohr
------------------------------ iteration 3 ------------------------------
tcpu = 18.8 self-consistency for image 2
tcpu = 20.1 self-consistency for image 3
tcpu = 21.7 self-consistency for image 4
tcpu = 23.0 self-consistency for image 5
tcpu = 24.6 self-consistency for image 6
tcpu = 17.9 self-consistency for image 2
tcpu = 19.3 self-consistency for image 3
tcpu = 20.8 self-consistency for image 4
tcpu = 22.1 self-consistency for image 5
tcpu = 23.6 self-consistency for image 6
activation energy (->) = 1.089987 eV
activation energy (<-) = 1.089987 eV
image energy (eV) error (eV/A) frozen
1 -49.5020596 0.018537 T
2 -49.3685553 1.093457 F
3 -48.7931424 1.631710 F
1 -49.5020596 0.018535 T
2 -49.3685549 1.093458 F
3 -48.7931422 1.631710 F
4 -48.4120726 1.694682 F
5 -48.7931425 1.631710 F
6 -49.3685553 1.093457 F
7 -49.5020596 0.018550 T
7 -49.5020596 0.018547 T
path length = 4.473 bohr
inter-image distance = 0.746 bohr
------------------------------ iteration 4 ------------------------------
tcpu = 26.0 self-consistency for image 2
tcpu = 27.4 self-consistency for image 3
tcpu = 29.0 self-consistency for image 4
tcpu = 30.8 self-consistency for image 5
tcpu = 32.3 self-consistency for image 6
tcpu = 24.9 self-consistency for image 2
tcpu = 26.3 self-consistency for image 3
tcpu = 27.9 self-consistency for image 4
tcpu = 29.5 self-consistency for image 5
tcpu = 31.1 self-consistency for image 6
activation energy (->) = 0.858752 eV
activation energy (<-) = 0.858752 eV
image energy (eV) error (eV/A) frozen
1 -49.5020596 0.018537 T
2 -49.4358588 0.810728 F
1 -49.5020596 0.018535 T
2 -49.4358586 0.810729 F
3 -48.9785877 1.440755 F
4 -48.6433079 1.610620 F
5 -48.9785878 1.440754 F
4 -48.6433078 1.610620 F
5 -48.9785877 1.440755 F
6 -49.4358588 0.810727 F
7 -49.5020596 0.018550 T
7 -49.5020596 0.018547 T
path length = 4.613 bohr
inter-image distance = 0.769 bohr
------------------------------ iteration 5 ------------------------------
tcpu = 33.8 self-consistency for image 2
tcpu = 35.2 self-consistency for image 3
tcpu = 36.6 self-consistency for image 4
tcpu = 38.0 self-consistency for image 5
tcpu = 39.5 self-consistency for image 6
tcpu = 32.5 self-consistency for image 2
tcpu = 33.8 self-consistency for image 3
tcpu = 35.2 self-consistency for image 4
tcpu = 36.5 self-consistency for image 5
tcpu = 37.9 self-consistency for image 6
activation energy (->) = 0.653898 eV
activation energy (<-) = 0.653898 eV
image energy (eV) error (eV/A) frozen
1 -49.5020596 0.018537 T
2 -49.4658454 0.475800 F
3 -49.1296464 1.269734 F
4 -48.8481612 1.467338 F
1 -49.5020596 0.018535 T
2 -49.4658454 0.475801 F
3 -49.1296465 1.269735 F
4 -48.8481611 1.467562 F
5 -49.1296464 1.269734 F
6 -49.4658454 0.475799 F
7 -49.5020596 0.018550 T
7 -49.5020596 0.018547 T
path length = 4.751 bohr
inter-image distance = 0.792 bohr
------------------------------ iteration 6 ------------------------------
tcpu = 40.8 self-consistency for image 2
tcpu = 42.2 self-consistency for image 3
tcpu = 43.7 self-consistency for image 4
tcpu = 45.0 self-consistency for image 5
tcpu = 46.5 self-consistency for image 6
tcpu = 39.2 self-consistency for image 2
tcpu = 40.5 self-consistency for image 3
tcpu = 41.9 self-consistency for image 4
tcpu = 43.2 self-consistency for image 5
tcpu = 44.6 self-consistency for image 6
activation energy (->) = 0.487873 eV
activation energy (<-) = 0.487873 eV
activation energy (->) = 0.487850 eV
activation energy (<-) = 0.487850 eV
image energy (eV) error (eV/A) frozen
1 -49.5020596 0.018537 T
2 -49.4741335 0.200894 F
3 -49.2413288 1.079460 F
4 -49.0141862 1.269773 F
5 -49.2413288 1.079460 F
6 -49.4741335 0.200894 F
7 -49.5020596 0.018550 T
1 -49.5020596 0.018535 T
2 -49.4741335 0.200893 F
3 -49.2413289 1.079522 F
4 -49.0142095 1.269741 F
5 -49.2413288 1.079522 F
6 -49.4741335 0.200892 F
7 -49.5020596 0.018547 T
path length = 4.878 bohr
inter-image distance = 0.813 bohr
------------------------------ iteration 7 ------------------------------
tcpu = 47.8 self-consistency for image 2
tcpu = 49.1 self-consistency for image 3
tcpu = 50.5 self-consistency for image 4
tcpu = 51.9 self-consistency for image 5
tcpu = 53.2 self-consistency for image 6
tcpu = 45.9 self-consistency for image 2
tcpu = 47.2 self-consistency for image 3
tcpu = 48.5 self-consistency for image 4
tcpu = 49.7 self-consistency for image 5
tcpu = 51.0 self-consistency for image 6
activation energy (->) = 0.366872 eV
activation energy (<-) = 0.366872 eV
activation energy (->) = 0.366856 eV
activation energy (<-) = 0.366856 eV
image energy (eV) error (eV/A) frozen
1 -49.5020596 0.018537 T
2 -49.4753124 0.060112 F
3 -49.3129374 0.841005 F
4 -49.1351873 1.035189 F
5 -49.3129373 0.841005 F
6 -49.4753125 0.060112 F
7 -49.5020596 0.018550 T
1 -49.5020596 0.018535 T
2 -49.4753124 0.060114 F
3 -49.3129408 0.841017 F
4 -49.1352036 1.035147 F
5 -49.3129407 0.841017 F
6 -49.4753124 0.060114 F
7 -49.5020596 0.018547 T
path length = 4.992 bohr
inter-image distance = 0.832 bohr
------------------------------ iteration 8 ------------------------------
tcpu = 54.5 self-consistency for image 2
tcpu = 55.5 self-consistency for image 3
tcpu = 56.9 self-consistency for image 4
tcpu = 58.2 self-consistency for image 5
tcpu = 59.5 self-consistency for image 6
tcpu = 52.3 self-consistency for image 2
tcpu = 53.2 self-consistency for image 3
tcpu = 54.5 self-consistency for image 4
tcpu = 55.8 self-consistency for image 5
tcpu = 57.1 self-consistency for image 6
activation energy (->) = 0.288682 eV
activation energy (<-) = 0.288682 eV
activation energy (->) = 0.288672 eV
activation energy (<-) = 0.288672 eV
image energy (eV) error (eV/A) frozen
1 -49.5020596 0.018537 T
2 -49.4752600 0.061925 F
3 -49.3512214 0.586371 F
4 -49.2133774 0.791561 F
5 -49.3512214 0.586371 F
6 -49.4752600 0.061925 F
7 -49.5020596 0.018550 T
1 -49.5020596 0.018535 T
2 -49.4752600 0.061923 F
3 -49.3512244 0.586358 F
4 -49.2133872 0.791522 F
5 -49.3512243 0.586358 F
6 -49.4752600 0.061924 F
7 -49.5020596 0.018547 T
path length = 5.090 bohr
inter-image distance = 0.848 bohr
------------------------------ iteration 9 ------------------------------
tcpu = 60.5 self-consistency for image 2
tcpu = 61.5 self-consistency for image 3
tcpu = 62.9 self-consistency for image 4
tcpu = 64.1 self-consistency for image 5
tcpu = 65.5 self-consistency for image 6
tcpu = 58.1 self-consistency for image 2
tcpu = 59.0 self-consistency for image 3
tcpu = 60.3 self-consistency for image 4
tcpu = 61.5 self-consistency for image 5
tcpu = 62.8 self-consistency for image 6
activation energy (->) = 0.244126 eV
activation energy (<-) = 0.244126 eV
activation energy (->) = 0.244120 eV
activation energy (<-) = 0.244120 eV
image energy (eV) error (eV/A) frozen
1 -49.5020596 0.018537 T
2 -49.4750089 0.074962 F
3 -49.3677121 0.360249 F
4 -49.2579341 0.570079 F
5 -49.3677121 0.360249 F
6 -49.4750089 0.074963 F
7 -49.5020596 0.018550 T
1 -49.5020596 0.018535 T
2 -49.4750089 0.074960 F
3 -49.3677139 0.360228 F
4 -49.2579392 0.570045 F
5 -49.3677139 0.360228 F
6 -49.4750089 0.074960 F
7 -49.5020596 0.018547 T
path length = 5.168 bohr
inter-image distance = 0.861 bohr
------------------------------ iteration 10 ------------------------------
tcpu = 66.5 self-consistency for image 2
tcpu = 67.5 self-consistency for image 3
tcpu = 68.8 self-consistency for image 4
tcpu = 70.0 self-consistency for image 5
tcpu = 71.3 self-consistency for image 6
tcpu = 63.8 self-consistency for image 2
tcpu = 64.7 self-consistency for image 3
tcpu = 66.0 self-consistency for image 4
tcpu = 67.2 self-consistency for image 5
tcpu = 68.5 self-consistency for image 6
activation energy (->) = 0.221560 eV
activation energy (<-) = 0.221560 eV
activation energy (->) = 0.221558 eV
activation energy (<-) = 0.221558 eV
image energy (eV) error (eV/A) frozen
1 -49.5020596 0.018537 T
2 -49.4746702 0.081972 F
3 -49.3734054 0.195632 F
4 -49.2804991 0.388265 F
5 -49.3734054 0.195632 F
6 -49.4746702 0.081973 F
7 -49.5020596 0.018550 T
1 -49.5020596 0.018535 T
2 -49.4746702 0.081969 F
3 -49.3734065 0.195616 F
4 -49.2805015 0.388239 F
5 -49.3734064 0.195616 F
6 -49.4746702 0.081970 F
7 -49.5020596 0.018547 T
path length = 5.223 bohr
inter-image distance = 0.870 bohr
------------------------------ iteration 11 ------------------------------
tcpu = 72.3 self-consistency for image 2
tcpu = 73.3 self-consistency for image 3
tcpu = 74.5 self-consistency for image 4
tcpu = 75.7 self-consistency for image 5
tcpu = 76.9 self-consistency for image 6
tcpu = 69.5 self-consistency for image 2
tcpu = 70.5 self-consistency for image 3
tcpu = 71.7 self-consistency for image 4
tcpu = 72.9 self-consistency for image 5
tcpu = 74.0 self-consistency for image 6
activation energy (->) = 0.211280 eV
activation energy (<-) = 0.211280 eV
activation energy (->) = 0.211279 eV
activation energy (<-) = 0.211279 eV
image energy (eV) error (eV/A) frozen
1 -49.5020596 0.018537 T
2 -49.4742895 0.081330 F
3 -49.3750628 0.095956 F
4 -49.2907797 0.253186 F
5 -49.3750628 0.095956 F
6 -49.4742895 0.081331 F
7 -49.5020596 0.018550 T
1 -49.5020596 0.018535 T
2 -49.4742895 0.081327 F
3 -49.3750636 0.095946 F
4 -49.2907808 0.253168 F
5 -49.3750635 0.095946 F
6 -49.4742895 0.081328 F
7 -49.5020596 0.018547 T
path length = 5.259 bohr
inter-image distance = 0.876 bohr
------------------------------ iteration 12 ------------------------------
tcpu = 77.9 self-consistency for image 2
tcpu = 78.8 self-consistency for image 3
tcpu = 80.0 self-consistency for image 4
tcpu = 81.2 self-consistency for image 5
tcpu = 82.5 self-consistency for image 6
tcpu = 75.0 self-consistency for image 2
tcpu = 75.9 self-consistency for image 3
tcpu = 77.1 self-consistency for image 4
tcpu = 78.3 self-consistency for image 5
tcpu = 79.4 self-consistency for image 6
activation energy (->) = 0.206966 eV
activation energy (<-) = 0.206966 eV
image energy (eV) error (eV/A) frozen
1 -49.5020596 0.018537 T
2 -49.4739044 0.076183 F
3 -49.3754950 0.043305 F
4 -49.2950933 0.159844 F
5 -49.3754950 0.043305 F
6 -49.4739044 0.076183 F
7 -49.5020596 0.018550 T
1 -49.5020596 0.018535 T
2 -49.4739044 0.076180 F
3 -49.3754956 0.043300 F
4 -49.2950937 0.159832 F
5 -49.3754956 0.043300 F
6 -49.4739044 0.076181 F
7 -49.5020596 0.018547 T
path length = 5.281 bohr
inter-image distance = 0.880 bohr
------------------------------ iteration 13 ------------------------------
tcpu = 83.3 self-consistency for image 2
tcpu = 84.3 self-consistency for image 3
tcpu = 85.3 self-consistency for image 4
tcpu = 86.6 self-consistency for image 5
tcpu = 87.6 self-consistency for image 6
tcpu = 80.3 self-consistency for image 2
tcpu = 81.2 self-consistency for image 3
tcpu = 82.2 self-consistency for image 4
tcpu = 83.4 self-consistency for image 5
tcpu = 84.4 self-consistency for image 6
activation energy (->) = 0.205263 eV
activation energy (<-) = 0.205263 eV
image energy (eV) error (eV/A) frozen
1 -49.5020596 0.018537 T
2 -49.4735376 0.069799 F
3 -49.3755590 0.018261 F
4 -49.2967967 0.098715 F
5 -49.3755589 0.018261 F
6 -49.4735376 0.069799 F
7 -49.5020596 0.018550 T
1 -49.5020596 0.018535 T
2 -49.4735376 0.069796 F
3 -49.3755595 0.018267 F
4 -49.2967968 0.098707 F
5 -49.3755594 0.018266 F
6 -49.4735376 0.069797 F
7 -49.5020596 0.018547 T
path length = 5.295 bohr
inter-image distance = 0.882 bohr
@ -347,44 +347,44 @@
neb: convergence achieved in 13 iterations
PWSCF : 1m28.59s CPU time
PWSCF : 1m25.33s CPU time
init_run : 11.31s CPU ( 67 calls, 0.169 s avg)
electrons : 68.13s CPU ( 67 calls, 1.017 s avg)
forces : 2.14s CPU ( 67 calls, 0.032 s avg)
init_run : 11.33s CPU ( 67 calls, 0.169 s avg)
electrons : 64.91s CPU ( 67 calls, 0.969 s avg)
forces : 2.26s CPU ( 67 calls, 0.034 s avg)
electrons : 68.13s CPU ( 67 calls, 1.017 s avg)
c_bands : 7.99s CPU ( 542 calls, 0.015 s avg)
sum_band : 11.81s CPU ( 542 calls, 0.022 s avg)
v_of_rho : 45.43s CPU ( 652 calls, 0.070 s avg)
newd : 2.49s CPU ( 592 calls, 0.004 s avg)
mix_rho : 1.09s CPU ( 542 calls, 0.002 s avg)
electrons : 64.91s CPU ( 67 calls, 0.969 s avg)
c_bands : 7.70s CPU ( 542 calls, 0.014 s avg)
sum_band : 11.85s CPU ( 542 calls, 0.022 s avg)
v_of_rho : 42.10s CPU ( 652 calls, 0.065 s avg)
newd : 2.81s CPU ( 592 calls, 0.005 s avg)
mix_rho : 1.13s CPU ( 542 calls, 0.002 s avg)
c_bands : 7.99s CPU ( 542 calls, 0.015 s avg)
init_us_2 : 0.27s CPU ( 2316 calls, 0.000 s avg)
cegterg : 7.57s CPU ( 1084 calls, 0.007 s avg)
c_bands : 7.70s CPU ( 542 calls, 0.014 s avg)
init_us_2 : 0.17s CPU ( 2316 calls, 0.000 s avg)
cegterg : 7.38s CPU ( 1084 calls, 0.007 s avg)
sum_band : 11.81s CPU ( 542 calls, 0.022 s avg)
becsum : 0.00s CPU ( 1084 calls, 0.000 s avg)
addusdens : 2.63s CPU ( 542 calls, 0.005 s avg)
sum_band : 11.85s CPU ( 542 calls, 0.022 s avg)
becsum : 0.01s CPU ( 1084 calls, 0.000 s avg)
addusdens : 2.67s CPU ( 542 calls, 0.005 s avg)
cegterg : 7.57s CPU ( 1084 calls, 0.007 s avg)
h_psi : 5.67s CPU ( 2929 calls, 0.002 s avg)
g_psi : 0.11s CPU ( 1831 calls, 0.000 s avg)
overlap : 0.14s CPU ( 1831 calls, 0.000 s avg)
cdiaghg : 0.71s CPU ( 2795 calls, 0.000 s avg)
update : 0.13s CPU ( 1831 calls, 0.000 s avg)
last : 0.10s CPU ( 1201 calls, 0.000 s avg)
cegterg : 7.38s CPU ( 1084 calls, 0.007 s avg)
h_psi : 5.63s CPU ( 2928 calls, 0.002 s avg)
g_psi : 0.15s CPU ( 1830 calls, 0.000 s avg)
overlap : 0.11s CPU ( 1830 calls, 0.000 s avg)
cdiaghg : 0.69s CPU ( 2794 calls, 0.000 s avg)
update : 0.14s CPU ( 1830 calls, 0.000 s avg)
last : 0.09s CPU ( 1201 calls, 0.000 s avg)
h_psi : 5.67s CPU ( 2929 calls, 0.002 s avg)
init : 0.06s CPU ( 2929 calls, 0.000 s avg)
add_vuspsi : 0.03s CPU ( 2929 calls, 0.000 s avg)
s_psi : 0.16s CPU ( 2929 calls, 0.000 s avg)
h_psi : 5.63s CPU ( 2928 calls, 0.002 s avg)
init : 0.04s CPU ( 2928 calls, 0.000 s avg)
add_vuspsi : 0.07s CPU ( 2928 calls, 0.000 s avg)
s_psi : 0.09s CPU ( 2928 calls, 0.000 s avg)
General routines
ccalbec : 0.01s CPU ( 1084 calls, 0.000 s avg)
cft3 : 25.77s CPU ( 18875 calls, 0.001 s avg)
cft3s : 7.76s CPU ( 21428 calls, 0.000 s avg)
interpolate : 6.67s CPU ( 2268 calls, 0.003 s avg)
davcio : 0.19s CPU ( 4510 calls, 0.000 s avg)
ccalbec : 0.10s CPU ( 1084 calls, 0.000 s avg)
cft3 : 25.39s CPU ( 18875 calls, 0.001 s avg)
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interpolate : 6.57s CPU ( 2268 calls, 0.003 s avg)
davcio : 0.21s CPU ( 4510 calls, 0.000 s avg)

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32
examples/example17/reference/symmetric_H2+H.axsf
View File

@ -6,41 +6,41 @@
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PRIMCOORD 2
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