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Some more examples updated 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3886 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2007-03-30 09:57:36 +00:00
parent 1b8f707a70
commit 8df9183895
20 changed files with 4625 additions and 4684 deletions
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3
examples/daily_test
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@ -69,7 +69,8 @@ if test "$conflicts" != "0" ; then
mail -s "RESULTS OF DAILY QE TEST" $MAILTO < $OUT
exit 1
fi
changes=` grep -c -e '^U ' -e'^P ' cvs.log`
# do not re-run everything if only examples have changed
changes=` grep -e '^U ' -e'^P ' cvs.log | grep -c -v -e 'U examples' -e '^P examples' `
if test "$changes" = "0" ; then
#
# no changes to cvs, do nothing

87
examples/example08/reference/ni.dos.out
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@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Nov2006 at 2:55:31
Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3: 1:35
Ultrasoft (Vanderbilt) Pseudopotentials
@ -35,10 +35,9 @@
b(3) = ( -1.000000 1.000000 -1.000000 )
PSEUDO 1 is Ni (US) zval = 10.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 1203 points
The pseudopotential has 6 beta functions with:
PseudoPot. # 1 for Ni read from file NiUS.RRKJ3.UPF
Pseudo is Ultrasoft + core correction, Zval = 10.0
Using radial grid of 1203 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
@ -223,24 +222,15 @@
Starting wfc are atomic + 2 random wfc
total cpu time spent up to now is 3.39 secs
total cpu time spent up to now is 2.58 secs
per-process dynamical memory: 4.0 Mb
Band Structure Calculation
Davidson diagonalization with overlap
WARNING: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged
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 12.38 secs
total cpu time spent up to now is 12.42 secs
End of band structure calculation
@ -830,47 +820,44 @@
Writing output data file ni.save
PWSCF : 15.87s CPU time, 17.26s wall time
PWSCF : 14.00s CPU time, 15.98s wall time
init_run : 3.31s CPU
electrons : 9.62s CPU
init_run : 2.49s CPU
electrons : 9.84s CPU
electrons : 9.62s CPU
c_bands : 8.99s CPU
sum_band : 1.35s CPU
electrons : 9.84s CPU
c_bands : 9.12s CPU
v_of_rho : 0.01s CPU
v_h : 0.00s CPU
v_xc : 0.01s CPU
newd : 0.07s CPU
newd : 0.08s CPU
c_bands : 8.99s CPU
init_us_2 : 0.08s CPU ( 432 calls, 0.000 s avg)
cegterg : 8.95s CPU ( 155 calls, 0.058 s avg)
c_bands : 9.12s CPU
init_us_2 : 0.05s CPU ( 144 calls, 0.000 s avg)
cegterg : 8.32s CPU ( 155 calls, 0.054 s avg)
sum_band : 1.35s CPU
becsum : 0.02s CPU ( 144 calls, 0.000 s avg)
addusdens : 0.09s CPU
wfcrot : 0.77s CPU ( 144 calls, 0.005 s avg)
cegterg : 8.95s CPU ( 155 calls, 0.058 s avg)
h_psi : 7.43s CPU ( 2416 calls, 0.003 s avg)
g_psi : 0.15s CPU ( 2117 calls, 0.000 s avg)
diaghg : 1.26s CPU ( 2261 calls, 0.001 s avg)
update : 0.16s CPU ( 2117 calls, 0.000 s avg)
last : 0.14s CPU ( 450 calls, 0.000 s avg)
wfcrot : 0.64s CPU ( 144 calls, 0.004 s avg)
cegterg : 8.32s CPU ( 155 calls, 0.054 s avg)
h_psi : 6.44s CPU ( 2416 calls, 0.003 s avg)
g_psi : 0.11s CPU ( 2117 calls, 0.000 s avg)
overlap : 0.32s CPU ( 2117 calls, 0.000 s avg)
diaghg : 1.23s CPU ( 2261 calls, 0.001 s avg)
update : 0.26s CPU ( 2117 calls, 0.000 s avg)
last : 0.21s CPU ( 450 calls, 0.000 s avg)
h_psi : 7.43s CPU ( 2416 calls, 0.003 s avg)
init : 0.00s CPU ( 2416 calls, 0.000 s avg)
firstfft : 3.56s CPU ( 11950 calls, 0.000 s avg)
secondfft : 3.28s CPU ( 11950 calls, 0.000 s avg)
add_vuspsi : 0.23s CPU ( 2416 calls, 0.000 s avg)
s_psi : 0.19s CPU ( 2416 calls, 0.000 s avg)
h_psi : 6.44s CPU ( 2416 calls, 0.003 s avg)
init : 0.02s CPU ( 2416 calls, 0.000 s avg)
firstfft : 2.92s CPU ( 11950 calls, 0.000 s avg)
secondfft : 2.84s CPU ( 11950 calls, 0.000 s avg)
add_vuspsi : 0.25s CPU ( 2416 calls, 0.000 s avg)
s_psi : 0.20s CPU ( 2416 calls, 0.000 s avg)
General routines
ccalbec : 0.16s CPU ( 2560 calls, 0.000 s avg)
cft3 : 0.04s CPU ( 13 calls, 0.003 s avg)
cft3s : 6.89s CPU ( 25056 calls, 0.000 s avg)
interpolate : 0.03s CPU ( 4 calls, 0.007 s avg)
davcio : 0.00s CPU ( 587 calls, 0.000 s avg)
ccalbec : 0.17s CPU ( 2416 calls, 0.000 s avg)
cft3 : 0.01s CPU ( 9 calls, 0.001 s avg)
cft3s : 5.52s CPU ( 23902 calls, 0.000 s avg)
interpolate : 0.00s CPU ( 2 calls, 0.000 s avg)
davcio : 0.01s CPU ( 144 calls, 0.000 s avg)

2996
examples/example08/reference/ni.pdos.out
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File diff suppressed because it is too large Load Diff

98
examples/example08/reference/ni.scf.out
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@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Nov2006 at 2:55: 2
Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3: 1: 5
Ultrasoft (Vanderbilt) Pseudopotentials
@ -35,10 +35,9 @@
b(3) = ( -1.000000 1.000000 -1.000000 )
PSEUDO 1 is Ni (US) zval = 10.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 1203 points
The pseudopotential has 6 beta functions with:
PseudoPot. # 1 for Ni read from file NiUS.RRKJ3.UPF
Pseudo is Ultrasoft + core correction, Zval = 10.0
Using radial grid of 1203 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
@ -199,7 +198,9 @@
starting charge 9.99966, renormalised to 10.00000
Starting wfc are atomic + 3 random wfc
total cpu time spent up to now is 2.70 secs
total cpu time spent up to now is 2.59 secs
per-process dynamical memory: 3.8 Mb
Self-consistent Calculation
@ -220,9 +221,9 @@
Davidson diagonalization with overlap
ethr = 9.16E-03, avg # of iterations = 2.0
total cpu time spent up to now is 8.51 secs
total cpu time spent up to now is 8.29 secs
total energy = -85.52920135 Ry
total energy = -85.52920134 Ry
Harris-Foulkes estimate = -85.84185959 Ry
estimated scf accuracy < 0.93371091 Ry
@ -233,7 +234,7 @@
Davidson diagonalization with overlap
ethr = 9.16E-03, avg # of iterations = 1.0
total cpu time spent up to now is 10.82 secs
total cpu time spent up to now is 10.47 secs
total energy = -85.71067653 Ry
Harris-Foulkes estimate = -85.68286870 Ry
@ -246,7 +247,7 @@
Davidson diagonalization with overlap
ethr = 4.35E-04, avg # of iterations = 1.1
total cpu time spent up to now is 13.24 secs
total cpu time spent up to now is 12.64 secs
total energy = -85.72195684 Ry
Harris-Foulkes estimate = -85.72138973 Ry
@ -259,7 +260,7 @@
Davidson diagonalization with overlap
ethr = 1.30E-05, avg # of iterations = 1.9
total cpu time spent up to now is 15.75 secs
total cpu time spent up to now is 14.96 secs
total energy = -85.72234855 Ry
Harris-Foulkes estimate = -85.72219024 Ry
@ -272,7 +273,7 @@
Davidson diagonalization with overlap
ethr = 3.03E-06, avg # of iterations = 1.9
total cpu time spent up to now is 18.45 secs
total cpu time spent up to now is 17.31 secs
total energy = -85.72248678 Ry
Harris-Foulkes estimate = -85.72247848 Ry
@ -285,7 +286,7 @@
Davidson diagonalization with overlap
ethr = 3.43E-07, avg # of iterations = 1.0
total cpu time spent up to now is 20.86 secs
total cpu time spent up to now is 19.45 secs
total energy = -85.72248977 Ry
Harris-Foulkes estimate = -85.72248946 Ry
@ -298,7 +299,7 @@
Davidson diagonalization with overlap
ethr = 3.10E-08, avg # of iterations = 1.6
total cpu time spent up to now is 23.46 secs
total cpu time spent up to now is 21.79 secs
total energy = -85.72249130 Ry
Harris-Foulkes estimate = -85.72249057 Ry
@ -311,7 +312,7 @@
Davidson diagonalization with overlap
ethr = 1.62E-08, avg # of iterations = 1.0
total cpu time spent up to now is 25.83 secs
total cpu time spent up to now is 23.99 secs
End of self-consistent calculation
@ -942,48 +943,49 @@
Writing output data file ni.save
PWSCF : 26.13s CPU time, 28.42s wall time
PWSCF : 24.22s CPU time, 30.20s wall time
init_run : 2.61s CPU
electrons : 23.13s CPU
init_run : 2.50s CPU
electrons : 21.41s CPU
electrons : 23.13s CPU
c_bands : 17.29s CPU ( 9 calls, 1.921 s avg)
sum_band : 4.65s CPU ( 9 calls, 0.517 s avg)
v_of_rho : 0.14s CPU ( 10 calls, 0.014 s avg)
v_h : 0.04s CPU ( 10 calls, 0.004 s avg)
electrons : 21.41s CPU
c_bands : 15.51s CPU ( 9 calls, 1.723 s avg)
sum_band : 4.69s CPU ( 9 calls, 0.521 s avg)
v_of_rho : 0.17s CPU ( 10 calls, 0.017 s avg)
v_h : 0.07s CPU ( 10 calls, 0.007 s avg)
v_xc : 0.10s CPU ( 10 calls, 0.010 s avg)
newd : 0.78s CPU ( 10 calls, 0.078 s avg)
mix_rho : 0.00s CPU ( 9 calls, 0.000 s avg)
newd : 0.77s CPU ( 10 calls, 0.077 s avg)
mix_rho : 0.02s CPU ( 9 calls, 0.002 s avg)
c_bands : 17.29s CPU ( 9 calls, 1.921 s avg)
init_us_2 : 0.42s CPU ( 2280 calls, 0.000 s avg)
cegterg : 16.75s CPU ( 1080 calls, 0.016 s avg)
c_bands : 15.51s CPU ( 9 calls, 1.723 s avg)
init_us_2 : 0.36s CPU ( 2280 calls, 0.000 s avg)
cegterg : 14.62s CPU ( 1080 calls, 0.014 s avg)
sum_band : 4.65s CPU ( 9 calls, 0.517 s avg)
becsum : 0.06s CPU ( 1080 calls, 0.000 s avg)
addusdens : 0.88s CPU ( 9 calls, 0.098 s avg)
sum_band : 4.69s CPU ( 9 calls, 0.521 s avg)
becsum : 0.05s CPU ( 1080 calls, 0.000 s avg)
addusdens : 0.85s CPU ( 9 calls, 0.094 s avg)
wfcrot : 0.81s CPU ( 120 calls, 0.007 s avg)
cegterg : 16.75s CPU ( 1080 calls, 0.016 s avg)
h_psi : 14.92s CPU ( 3078 calls, 0.005 s avg)
g_psi : 0.08s CPU ( 1878 calls, 0.000 s avg)
diaghg : 1.20s CPU ( 2958 calls, 0.000 s avg)
update : 0.28s CPU ( 1878 calls, 0.000 s avg)
last : 0.09s CPU ( 1080 calls, 0.000 s avg)
wfcrot : 0.67s CPU ( 120 calls, 0.006 s avg)
cegterg : 14.62s CPU ( 1080 calls, 0.014 s avg)
h_psi : 12.27s CPU ( 3078 calls, 0.004 s avg)
g_psi : 0.11s CPU ( 1878 calls, 0.000 s avg)
overlap : 0.30s CPU ( 1878 calls, 0.000 s avg)
diaghg : 1.50s CPU ( 2958 calls, 0.001 s avg)
update : 0.29s CPU ( 1878 calls, 0.000 s avg)
last : 0.11s CPU ( 1080 calls, 0.000 s avg)
h_psi : 14.92s CPU ( 3078 calls, 0.005 s avg)
init : 0.02s CPU ( 3078 calls, 0.000 s avg)
firstfft : 6.54s CPU ( 22705 calls, 0.000 s avg)
secondfft : 7.35s CPU ( 22705 calls, 0.000 s avg)
add_vuspsi : 0.31s CPU ( 3078 calls, 0.000 s avg)
s_psi : 0.35s CPU ( 3078 calls, 0.000 s avg)
h_psi : 12.27s CPU ( 3078 calls, 0.004 s avg)
init : 0.04s CPU ( 3078 calls, 0.000 s avg)
firstfft : 5.67s CPU ( 22705 calls, 0.000 s avg)
secondfft : 5.29s CPU ( 22705 calls, 0.000 s avg)
add_vuspsi : 0.44s CPU ( 3078 calls, 0.000 s avg)
s_psi : 0.33s CPU ( 3078 calls, 0.000 s avg)
General routines
ccalbec : 0.33s CPU ( 4158 calls, 0.000 s avg)
cft3 : 0.56s CPU ( 126 calls, 0.004 s avg)
cft3s : 15.74s CPU ( 55168 calls, 0.000 s avg)
ccalbec : 0.36s CPU ( 4158 calls, 0.000 s avg)
cft3 : 0.43s CPU ( 126 calls, 0.003 s avg)
cft3s : 13.05s CPU ( 55168 calls, 0.000 s avg)
interpolate : 0.17s CPU ( 38 calls, 0.004 s avg)
davcio : 0.04s CPU ( 3360 calls, 0.000 s avg)

100
examples/example10/reference/BP.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Nov2006 at 3: 2:51
Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3: 9:52
Ultrasoft (Vanderbilt) Pseudopotentials
@ -35,10 +35,9 @@
b(3) = ( 0.000000 0.000000 1.000000 )
PSEUDO 1 is Pb (US) zval = 14.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 899 points
The pseudopotential has 6 beta functions with:
PseudoPot. # 1 for Pb read from file Pb.vdb.UPF
Pseudo is Ultrasoft, Zval = 14.0
Using radial grid of 899 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
@ -48,10 +47,9 @@
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
PSEUDO 2 is Ti (US) zval = 12.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 851 points
The pseudopotential has 6 beta functions with:
PseudoPot. # 2 for Ti read from file Ti.vdb.UPF
Pseudo is Ultrasoft, Zval = 12.0
Using radial grid of 851 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
@ -61,10 +59,9 @@
Q(r) pseudized with 5 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
PSEUDO 3 is O (US) zval = 6.0 lmax= 1 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 737 points
The pseudopotential has 4 beta functions with:
PseudoPot. # 3 for O read from file O.vdb.UPF
Pseudo is Ultrasoft, Zval = 6.0
Using radial grid of 737 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
@ -122,13 +119,15 @@
Starting wfc are atomic
total cpu time spent up to now is 6.39 secs
total cpu time spent up to now is 3.06 secs
per-process dynamical memory: 7.8 Mb
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 2.27E-08, avg # of iterations = 9.2
total cpu time spent up to now is 29.91 secs
total cpu time spent up to now is 40.78 secs
End of band structure calculation
@ -218,8 +217,8 @@
k = 0.3750 0.3750-0.5000 band energies (ev):
-45.0369 -21.6853 -21.6759 -21.6750 -5.5730 -5.4648 -5.3942 -4.2529
-4.2381 -3.9095 -3.8993 -3.8612 4.0523 5.5671 5.7034 6.2329
-45.0369 -21.6853 -21.6759 -21.6750 -5.5730 -5.4648 -5.3942 -4.2528
-4.2381 -3.9095 -3.8992 -3.8612 4.0523 5.5671 5.7034 6.2329
6.6784 6.7853 7.1796 10.4301 10.4973 10.5739
k = 0.3750 0.3750-0.3333 band energies (ev):
@ -254,8 +253,8 @@
k = 0.3750 0.3750 0.5000 band energies (ev):
-45.0369 -21.6853 -21.6759 -21.6750 -5.5730 -5.4648 -5.3942 -4.2529
-4.2381 -3.9095 -3.8993 -3.8612 4.0523 5.5671 5.7034 6.2329
-45.0369 -21.6853 -21.6759 -21.6750 -5.5730 -5.4648 -5.3942 -4.2528
-4.2381 -3.9095 -3.8992 -3.8612 4.0523 5.5671 5.7034 6.2329
6.6784 6.7853 7.1796 10.4301 10.4973 10.5739
@ -350,46 +349,43 @@
Writing output data file pwscf.save
PWSCF : 33.18s CPU time, 34.22s wall time
PWSCF : 43.13s CPU time, 44.47s wall time
init_run : 6.22s CPU
electrons : 25.23s CPU
init_run : 2.89s CPU
electrons : 40.00s CPU
electrons : 25.23s CPU
c_bands : 23.52s CPU
sum_band : 1.45s CPU
electrons : 40.00s CPU
c_bands : 37.72s CPU
v_of_rho : 0.01s CPU
v_h : 0.01s CPU
v_xc : 0.00s CPU
newd : 0.25s CPU
v_h : 0.00s CPU
v_xc : 0.01s CPU
newd : 0.29s CPU
c_bands : 23.52s CPU
init_us_2 : 0.20s CPU ( 99 calls, 0.002 s avg)
cegterg : 23.38s CPU ( 21 calls, 1.113 s avg)
c_bands : 37.72s CPU
init_us_2 : 0.31s CPU ( 57 calls, 0.005 s avg)
cegterg : 33.04s CPU ( 21 calls, 1.573 s avg)
sum_band : 1.45s CPU
becsum : 0.02s CPU ( 21 calls, 0.001 s avg)
addusdens : 0.23s CPU
wfcrot : 3.31s CPU ( 21 calls, 0.158 s avg)
cegterg : 23.38s CPU ( 21 calls, 1.113 s avg)
h_psi : 20.81s CPU ( 235 calls, 0.089 s avg)
g_psi : 0.25s CPU ( 193 calls, 0.001 s avg)
diaghg : 1.31s CPU ( 214 calls, 0.006 s avg)
update : 0.98s CPU ( 193 calls, 0.005 s avg)
last : 0.81s CPU ( 59 calls, 0.014 s avg)
wfcrot : 4.26s CPU ( 21 calls, 0.203 s avg)
cegterg : 33.04s CPU ( 21 calls, 1.573 s avg)
h_psi : 23.65s CPU ( 235 calls, 0.101 s avg)
g_psi : 0.22s CPU ( 193 calls, 0.001 s avg)
overlap : 3.69s CPU ( 193 calls, 0.019 s avg)
diaghg : 1.44s CPU ( 214 calls, 0.007 s avg)
update : 2.25s CPU ( 193 calls, 0.012 s avg)
last : 2.60s CPU ( 59 calls, 0.044 s avg)
h_psi : 20.81s CPU ( 235 calls, 0.089 s avg)
init : 0.14s CPU ( 235 calls, 0.001 s avg)
firstfft : 9.17s CPU ( 4015 calls, 0.002 s avg)
secondfft : 8.95s CPU ( 4015 calls, 0.002 s avg)
add_vuspsi : 0.89s CPU ( 235 calls, 0.004 s avg)
s_psi : 1.05s CPU ( 235 calls, 0.004 s avg)
h_psi : 23.65s CPU ( 235 calls, 0.101 s avg)
init : 0.12s CPU ( 235 calls, 0.001 s avg)
firstfft : 9.09s CPU ( 4015 calls, 0.002 s avg)
secondfft : 8.74s CPU ( 4015 calls, 0.002 s avg)
add_vuspsi : 2.65s CPU ( 235 calls, 0.011 s avg)
s_psi : 2.60s CPU ( 235 calls, 0.011 s avg)
General routines
ccalbec : 1.29s CPU ( 292 calls, 0.004 s avg)
cft3 : 0.04s CPU ( 5 calls, 0.008 s avg)
cft3s : 18.33s CPU ( 8492 calls, 0.002 s avg)
davcio : 0.00s CPU ( 120 calls, 0.000 s avg)
ccalbec : 2.94s CPU ( 271 calls, 0.011 s avg)
cft3 : 0.01s CPU ( 4 calls, 0.002 s avg)
cft3s : 17.42s CPU ( 8030 calls, 0.002 s avg)
davcio : 0.00s CPU ( 57 calls, 0.000 s avg)

144
examples/example10/reference/chg.out
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@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Nov2006 at 3: 1:46
Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3: 8:25
Ultrasoft (Vanderbilt) Pseudopotentials
@ -35,10 +35,9 @@
b(3) = ( 0.000000 0.000000 1.000000 )
PSEUDO 1 is Pb (US) zval = 14.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 899 points
The pseudopotential has 6 beta functions with:
PseudoPot. # 1 for Pb read from file Pb.vdb.UPF
Pseudo is Ultrasoft, Zval = 14.0
Using radial grid of 899 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
@ -48,10 +47,9 @@
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
PSEUDO 2 is Ti (US) zval = 12.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 851 points
The pseudopotential has 6 beta functions with:
PseudoPot. # 2 for Ti read from file Ti.vdb.UPF
Pseudo is Ultrasoft, Zval = 12.0
Using radial grid of 851 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
@ -61,10 +59,9 @@
Q(r) pseudized with 5 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
PSEUDO 3 is O (US) zval = 6.0 lmax= 1 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 737 points
The pseudopotential has 4 beta functions with:
PseudoPot. # 3 for O read from file O.vdb.UPF
Pseudo is Ultrasoft, Zval = 6.0
Using radial grid of 737 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
@ -108,7 +105,9 @@
starting charge 42.99817, renormalised to 44.00000
Starting wfc are atomic
total cpu time spent up to now is 4.06 secs
total cpu time spent up to now is 4.36 secs
per-process dynamical memory: 7.9 Mb
Self-consistent Calculation
@ -116,7 +115,7 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 6.87 secs
total cpu time spent up to now is 7.48 secs
total energy = -333.60310727 Ry
Harris-Foulkes estimate = -334.05567223 Ry
@ -126,7 +125,7 @@
Davidson diagonalization with overlap
ethr = 2.28E-03, avg # of iterations = 2.8
total cpu time spent up to now is 10.03 secs
total cpu time spent up to now is 11.25 secs
total energy = -333.71642362 Ry
Harris-Foulkes estimate = -333.79859205 Ry
@ -136,7 +135,7 @@
Davidson diagonalization with overlap
ethr = 4.88E-04, avg # of iterations = 2.8
total cpu time spent up to now is 12.94 secs
total cpu time spent up to now is 14.78 secs
total energy = -333.73363431 Ry
Harris-Foulkes estimate = -333.75386069 Ry
@ -146,7 +145,7 @@
Davidson diagonalization with overlap
ethr = 1.02E-04, avg # of iterations = 3.2
total cpu time spent up to now is 16.23 secs
total cpu time spent up to now is 18.85 secs
total energy = -333.73785977 Ry
Harris-Foulkes estimate = -333.74125294 Ry
@ -156,7 +155,7 @@
Davidson diagonalization with overlap
ethr = 1.60E-05, avg # of iterations = 3.5
total cpu time spent up to now is 20.07 secs
total cpu time spent up to now is 23.62 secs
total energy = -333.73878643 Ry
Harris-Foulkes estimate = -333.73979108 Ry
@ -166,7 +165,7 @@
Davidson diagonalization with overlap
ethr = 5.32E-06, avg # of iterations = 2.8
total cpu time spent up to now is 23.14 secs
total cpu time spent up to now is 27.41 secs
total energy = -333.73904533 Ry
Harris-Foulkes estimate = -333.73910870 Ry
@ -176,7 +175,7 @@
Davidson diagonalization with overlap
ethr = 3.92E-07, avg # of iterations = 3.7
total cpu time spent up to now is 26.90 secs
total cpu time spent up to now is 32.08 secs
total energy = -333.73909513 Ry
Harris-Foulkes estimate = -333.73914541 Ry
@ -186,7 +185,7 @@
Davidson diagonalization with overlap
ethr = 3.85E-07, avg # of iterations = 2.7
total cpu time spent up to now is 29.71 secs
total cpu time spent up to now is 35.56 secs
total energy = -333.73910816 Ry
Harris-Foulkes estimate = -333.73911359 Ry
@ -196,7 +195,7 @@
Davidson diagonalization with overlap
ethr = 2.29E-08, avg # of iterations = 3.8
total cpu time spent up to now is 33.34 secs
total cpu time spent up to now is 39.54 secs
total energy = -333.73911276 Ry
Harris-Foulkes estimate = -333.73911337 Ry
@ -206,7 +205,7 @@
Davidson diagonalization with overlap
ethr = 1.09E-08, avg # of iterations = 1.0
total cpu time spent up to now is 35.96 secs
total cpu time spent up to now is 42.69 secs
total energy = -333.73911194 Ry
Harris-Foulkes estimate = -333.73911285 Ry
@ -216,7 +215,7 @@
Davidson diagonalization with overlap
ethr = 5.76E-09, avg # of iterations = 3.0
total cpu time spent up to now is 39.07 secs
total cpu time spent up to now is 46.37 secs
total energy = -333.73911244 Ry
Harris-Foulkes estimate = -333.73911249 Ry
@ -226,7 +225,7 @@
Davidson diagonalization with overlap
ethr = 2.54E-10, avg # of iterations = 2.5
total cpu time spent up to now is 42.30 secs
total cpu time spent up to now is 50.24 secs
total energy = -333.73911247 Ry
Harris-Foulkes estimate = -333.73911247 Ry
@ -236,7 +235,7 @@
Davidson diagonalization with overlap
ethr = 3.48E-12, avg # of iterations = 3.8
total cpu time spent up to now is 46.20 secs
total cpu time spent up to now is 55.16 secs
total energy = -333.73911247 Ry
Harris-Foulkes estimate = -333.73911247 Ry
@ -246,7 +245,7 @@
Davidson diagonalization with overlap
ethr = 5.80E-13, avg # of iterations = 2.2
total cpu time spent up to now is 49.34 secs
total cpu time spent up to now is 59.10 secs
total energy = -333.73911247 Ry
Harris-Foulkes estimate = -333.73911247 Ry
@ -256,7 +255,7 @@
Davidson diagonalization with overlap
ethr = 1.48E-13, avg # of iterations = 3.0
total cpu time spent up to now is 52.48 secs
total cpu time spent up to now is 62.94 secs
total energy = -333.73911247 Ry
Harris-Foulkes estimate = -333.73911247 Ry
@ -266,7 +265,7 @@
Davidson diagonalization with overlap
ethr = 3.97E-14, avg # of iterations = 2.8
total cpu time spent up to now is 55.73 secs
total cpu time spent up to now is 67.00 secs
total energy = -333.73911247 Ry
Harris-Foulkes estimate = -333.73911247 Ry
@ -274,9 +273,9 @@
iteration # 17 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.56E-14, avg # of iterations = 1.8
ethr = 1.56E-14, avg # of iterations = 1.7
total cpu time spent up to now is 58.41 secs
total cpu time spent up to now is 70.30 secs
total energy = -333.73911247 Ry
Harris-Foulkes estimate = -333.73911247 Ry
@ -284,9 +283,9 @@
iteration # 18 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.04E-15, avg # of iterations = 2.7
ethr = 5.09E-15, avg # of iterations = 2.8
total cpu time spent up to now is 61.28 secs
total cpu time spent up to now is 73.84 secs
End of self-consistent calculation
@ -336,60 +335,61 @@
! total energy = -333.73911247 Ry
Harris-Foulkes estimate = -333.73911247 Ry
estimated scf accuracy < 7.3E-13 Ry
estimated scf accuracy < 7.8E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = -80.06099067 Ry
hartree contribution = 67.51226540 Ry
xc contribution = -49.64774352 Ry
one-electron contribution = -80.06099051 Ry
hartree contribution = 67.51226520 Ry
xc contribution = -49.64774348 Ry
ewald contribution = -271.54264368 Ry
convergence has been achieved
Writing output data file pwscf.save
PWSCF : 1m 1.39s CPU time, 1m 5.14s wall time
PWSCF : 1m13.95s CPU time, 1m26.32s wall time
init_run : 3.90s CPU
electrons : 57.22s CPU
init_run : 4.17s CPU
electrons : 69.48s CPU
electrons : 57.22s CPU
c_bands : 41.38s CPU ( 18 calls, 2.299 s avg)
sum_band : 10.83s CPU ( 18 calls, 0.602 s avg)
v_of_rho : 0.15s CPU ( 19 calls, 0.008 s avg)
v_h : 0.11s CPU ( 19 calls, 0.006 s avg)
v_xc : 0.04s CPU ( 19 calls, 0.002 s avg)
newd : 4.80s CPU ( 19 calls, 0.253 s avg)
mix_rho : 0.13s CPU ( 18 calls, 0.007 s avg)
electrons : 69.48s CPU
c_bands : 51.98s CPU ( 18 calls, 2.888 s avg)
sum_band : 12.42s CPU ( 18 calls, 0.690 s avg)
v_of_rho : 0.14s CPU ( 19 calls, 0.007 s avg)
v_h : 0.06s CPU ( 19 calls, 0.003 s avg)
v_xc : 0.08s CPU ( 19 calls, 0.004 s avg)
newd : 4.84s CPU ( 19 calls, 0.255 s avg)
mix_rho : 0.16s CPU ( 18 calls, 0.009 s avg)
c_bands : 41.38s CPU ( 18 calls, 2.299 s avg)
init_us_2 : 0.72s CPU ( 222 calls, 0.003 s avg)
cegterg : 40.64s CPU ( 108 calls, 0.376 s avg)
c_bands : 51.98s CPU ( 18 calls, 2.888 s avg)
init_us_2 : 0.70s CPU ( 222 calls, 0.003 s avg)
cegterg : 50.42s CPU ( 108 calls, 0.467 s avg)
sum_band : 10.83s CPU ( 18 calls, 0.602 s avg)
becsum : 0.05s CPU ( 108 calls, 0.000 s avg)
addusdens : 4.18s CPU ( 18 calls, 0.232 s avg)
sum_band : 12.42s CPU ( 18 calls, 0.690 s avg)
becsum : 0.02s CPU ( 108 calls, 0.000 s avg)
addusdens : 4.17s CPU ( 18 calls, 0.232 s avg)
wfcrot : 0.95s CPU ( 6 calls, 0.158 s avg)
cegterg : 40.64s CPU ( 108 calls, 0.376 s avg)
h_psi : 33.19s CPU ( 415 calls, 0.080 s avg)
g_psi : 0.26s CPU ( 301 calls, 0.001 s avg)
diaghg : 2.19s CPU ( 409 calls, 0.005 s avg)
update : 1.33s CPU ( 301 calls, 0.004 s avg)
last : 0.47s CPU ( 108 calls, 0.004 s avg)
wfcrot : 1.26s CPU ( 6 calls, 0.210 s avg)
cegterg : 50.42s CPU ( 108 calls, 0.467 s avg)
h_psi : 34.80s CPU ( 415 calls, 0.084 s avg)
g_psi : 0.31s CPU ( 301 calls, 0.001 s avg)
overlap : 4.36s CPU ( 301 calls, 0.014 s avg)
diaghg : 2.07s CPU ( 409 calls, 0.005 s avg)
update : 2.53s CPU ( 301 calls, 0.008 s avg)
last : 1.67s CPU ( 108 calls, 0.015 s avg)
h_psi : 33.19s CPU ( 415 calls, 0.080 s avg)
init : 0.12s CPU ( 415 calls, 0.000 s avg)
firstfft : 14.76s CPU ( 6851 calls, 0.002 s avg)
secondfft : 14.58s CPU ( 6851 calls, 0.002 s avg)
add_vuspsi : 1.59s CPU ( 415 calls, 0.004 s avg)
s_psi : 1.74s CPU ( 415 calls, 0.004 s avg)
h_psi : 34.80s CPU ( 415 calls, 0.084 s avg)
init : 0.22s CPU ( 415 calls, 0.001 s avg)
firstfft : 12.45s CPU ( 6850 calls, 0.002 s avg)
secondfft : 12.42s CPU ( 6850 calls, 0.002 s avg)
add_vuspsi : 4.23s CPU ( 415 calls, 0.010 s avg)
s_psi : 4.26s CPU ( 415 calls, 0.010 s avg)
General routines
ccalbec : 1.55s CPU ( 523 calls, 0.003 s avg)
ccalbec : 5.82s CPU ( 523 calls, 0.011 s avg)
cft3 : 0.26s CPU ( 94 calls, 0.003 s avg)
cft3s : 33.45s CPU ( 16402 calls, 0.002 s avg)
davcio : 0.00s CPU ( 330 calls, 0.000 s avg)
cft3s : 29.22s CPU ( 16400 calls, 0.002 s avg)
davcio : 0.01s CPU ( 330 calls, 0.000 s avg)

164
examples/example11/reference/O.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Nov2006 at 3: 3:35
Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3:10:52
Ultrasoft (Vanderbilt) Pseudopotentials
@ -35,10 +35,9 @@
b(3) = ( 0.000000 0.000000 1.000000 )
PSEUDO 1 is O (US) zval = 6.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 1269 points
The pseudopotential has 4 beta functions with:
PseudoPot. # 1 for O read from file O.pbe-rrkjus.UPF
Pseudo is Ultrasoft, Zval = 6.0
Using radial grid of 1269 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
@ -88,7 +87,9 @@
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 6.76 secs
total cpu time spent up to now is 6.35 secs
per-process dynamical memory: 55.6 Mb
Self-consistent Calculation
@ -100,15 +101,15 @@
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.23E-03, avg # of iterations = 1.0
ethr = 2.23E-04, avg # of iterations = 1.5
negative rho (up, down): 0.325E-04 0.149E-04
total cpu time spent up to now is 17.16 secs
total cpu time spent up to now is 16.52 secs
total energy = -31.48807367 Ry
Harris-Foulkes estimate = -31.76651386 Ry
estimated scf accuracy < 0.01337771 Ry
total energy = -31.48807363 Ry
Harris-Foulkes estimate = -31.76651389 Ry
estimated scf accuracy < 0.01337769 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
@ -119,11 +120,11 @@
negative rho (up, down): 0.978E-03 0.110E-02
total cpu time spent up to now is 23.98 secs
total cpu time spent up to now is 23.12 secs
total energy = -31.50377013 Ry
Harris-Foulkes estimate = -31.48813665 Ry
estimated scf accuracy < 0.00756642 Ry
total energy = -31.50377006 Ry
Harris-Foulkes estimate = -31.48813662 Ry
estimated scf accuracy < 0.00756641 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
@ -134,26 +135,26 @@
negative rho (up, down): 0.624E-03 0.926E-03
total cpu time spent up to now is 30.73 secs
total cpu time spent up to now is 29.77 secs
total energy = -31.50423600 Ry
total energy = -31.50423604 Ry
Harris-Foulkes estimate = -31.50425362 Ry
estimated scf accuracy < 0.00024209 Ry
estimated scf accuracy < 0.00024214 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 4 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 4.03E-06, avg # of iterations = 8.5
ethr = 4.04E-06, avg # of iterations = 8.5
negative rho (up, down): 0.406E-03 0.569E-03
total cpu time spent up to now is 38.45 secs
total cpu time spent up to now is 37.22 secs
total energy = -31.50433690 Ry
total energy = -31.50433683 Ry
Harris-Foulkes estimate = -31.50430480 Ry
estimated scf accuracy < 0.00000916 Ry
estimated scf accuracy < 0.00000919 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
@ -162,42 +163,42 @@
Davidson diagonalization with overlap
ethr = 1.53E-07, avg # of iterations = 2.0
negative rho (up, down): 0.179E-03 0.321E-03
negative rho (up, down): 0.178E-03 0.320E-03
total cpu time spent up to now is 45.66 secs
total cpu time spent up to now is 44.22 secs
total energy = -31.50434190 Ry
Harris-Foulkes estimate = -31.50433825 Ry
estimated scf accuracy < 0.00000588 Ry
total energy = -31.50434187 Ry
Harris-Foulkes estimate = -31.50433821 Ry
estimated scf accuracy < 0.00000594 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 6 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 9.80E-08, avg # of iterations = 2.0
ethr = 9.91E-08, avg # of iterations = 2.0
negative rho (up, down): 0.123E-03 0.221E-03
negative rho (up, down): 0.123E-03 0.222E-03
total cpu time spent up to now is 52.94 secs
total cpu time spent up to now is 51.19 secs
total energy = -31.50434273 Ry
Harris-Foulkes estimate = -31.50434435 Ry
estimated scf accuracy < 0.00000045 Ry
total energy = -31.50434275 Ry
Harris-Foulkes estimate = -31.50434437 Ry
estimated scf accuracy < 0.00000044 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 7 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 7.49E-09, avg # of iterations = 1.5
ethr = 7.35E-09, avg # of iterations = 1.5
negative rho (up, down): 0.103E-03 0.159E-03
total cpu time spent up to now is 60.04 secs
total cpu time spent up to now is 58.22 secs
total energy = -31.50434198 Ry
Harris-Foulkes estimate = -31.50434288 Ry
Harris-Foulkes estimate = -31.50434289 Ry
estimated scf accuracy < 0.00000005 Ry
total magnetization = 2.00 Bohr mag/cell
@ -205,11 +206,11 @@
iteration # 8 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 7.56E-10, avg # of iterations = 1.5
ethr = 7.61E-10, avg # of iterations = 2.0
negative rho (up, down): 0.906E-04 0.115E-03
total cpu time spent up to now is 67.18 secs
total cpu time spent up to now is 65.36 secs
total energy = -31.50434187 Ry
Harris-Foulkes estimate = -31.50434199 Ry
@ -220,11 +221,11 @@
iteration # 9 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.78E-10, avg # of iterations = 2.0
ethr = 1.82E-10, avg # of iterations = 2.0
negative rho (up, down): 0.802E-04 0.439E-04
total cpu time spent up to now is 74.07 secs
total cpu time spent up to now is 72.10 secs
End of self-consistent calculation
@ -240,19 +241,19 @@
k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev):
-21.6727 -6.8527 -6.8527 -6.8527 -0.4733 2.2808
-21.6728 -6.8528 -6.8528 -6.8528 -0.4733 2.2808
highest occupied, lowest unoccupied level (ev): -6.8527 -0.5793
highest occupied, lowest unoccupied level (ev): -6.8528 -0.5793
! total energy = -31.50434356 Ry
Harris-Foulkes estimate = -31.50434187 Ry
estimated scf accuracy < 1.0E-09 Ry
estimated scf accuracy < 1.1E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -37.61407461 Ry
hartree contribution = 20.01358014 Ry
xc contribution = -6.60794125 Ry
one-electron contribution = -37.61407817 Ry
hartree contribution = 20.01358468 Ry
xc contribution = -6.60794222 Ry
ewald contribution = -7.29590784 Ry
total magnetization = 2.00 Bohr mag/cell
@ -262,48 +263,49 @@
Writing output data file pwscf.save
PWSCF : 1m14.39s CPU time, 1m21.54s wall time
PWSCF : 1m12.32s CPU time, 1m26.38s wall time
init_run : 6.70s CPU
electrons : 67.31s CPU
init_run : 6.30s CPU
electrons : 65.75s CPU
electrons : 67.31s CPU
c_bands : 12.22s CPU ( 10 calls, 1.222 s avg)
sum_band : 15.94s CPU ( 10 calls, 1.594 s avg)
v_of_rho : 25.05s CPU ( 10 calls, 2.505 s avg)
v_h : 1.26s CPU ( 10 calls, 0.126 s avg)
v_xc : 23.79s CPU ( 10 calls, 2.379 s avg)
newd : 9.42s CPU ( 10 calls, 0.942 s avg)
mix_rho : 0.81s CPU ( 10 calls, 0.081 s avg)
electrons : 65.75s CPU
c_bands : 12.19s CPU ( 10 calls, 1.219 s avg)
sum_band : 15.77s CPU ( 10 calls, 1.577 s avg)
v_of_rho : 24.03s CPU ( 10 calls, 2.403 s avg)
v_h : 1.15s CPU ( 10 calls, 0.115 s avg)
v_xc : 22.88s CPU ( 10 calls, 2.288 s avg)
newd : 9.06s CPU ( 10 calls, 0.906 s avg)
mix_rho : 0.73s CPU ( 10 calls, 0.073 s avg)
c_bands : 12.22s CPU ( 10 calls, 1.222 s avg)
init_us_2 : 0.34s CPU ( 42 calls, 0.008 s avg)
cegterg : 12.01s CPU ( 20 calls, 0.601 s avg)
c_bands : 12.19s CPU ( 10 calls, 1.219 s avg)
init_us_2 : 0.22s CPU ( 42 calls, 0.005 s avg)
cegterg : 11.94s CPU ( 20 calls, 0.597 s avg)
sum_band : 15.94s CPU ( 10 calls, 1.594 s avg)
sum_band : 15.77s CPU ( 10 calls, 1.577 s avg)
becsum : 0.00s CPU ( 20 calls, 0.000 s avg)
addusdens : 10.66s CPU ( 10 calls, 1.066 s avg)
addusdens : 10.49s CPU ( 10 calls, 1.049 s avg)
wfcrot : 0.46s CPU ( 2 calls, 0.230 s avg)
cegterg : 12.01s CPU ( 20 calls, 0.601 s avg)
h_psi : 11.48s CPU ( 73 calls, 0.157 s avg)
g_psi : 0.06s CPU ( 51 calls, 0.001 s avg)
diaghg : 0.02s CPU ( 69 calls, 0.000 s avg)
update : 0.21s CPU ( 51 calls, 0.004 s avg)
last : 0.10s CPU ( 21 calls, 0.005 s avg)
wfcrot : 0.45s CPU ( 2 calls, 0.225 s avg)
cegterg : 11.94s CPU ( 20 calls, 0.597 s avg)
h_psi : 10.96s CPU ( 75 calls, 0.146 s avg)
g_psi : 0.09s CPU ( 53 calls, 0.002 s avg)
overlap : 0.38s CPU ( 53 calls, 0.007 s avg)
diaghg : 0.01s CPU ( 71 calls, 0.000 s avg)
update : 0.23s CPU ( 53 calls, 0.004 s avg)
last : 0.15s CPU ( 21 calls, 0.007 s avg)
h_psi : 11.48s CPU ( 73 calls, 0.157 s avg)
init : 0.04s CPU ( 73 calls, 0.001 s avg)
firstfft : 5.08s CPU ( 318 calls, 0.016 s avg)
secondfft : 5.11s CPU ( 318 calls, 0.016 s avg)
add_vuspsi : 0.20s CPU ( 73 calls, 0.003 s avg)
s_psi : 0.16s CPU ( 73 calls, 0.002 s avg)
h_psi : 10.96s CPU ( 75 calls, 0.146 s avg)
init : 0.04s CPU ( 75 calls, 0.001 s avg)
firstfft : 4.95s CPU ( 321 calls, 0.015 s avg)
secondfft : 4.77s CPU ( 321 calls, 0.015 s avg)
add_vuspsi : 0.19s CPU ( 75 calls, 0.003 s avg)
s_psi : 0.25s CPU ( 75 calls, 0.003 s avg)
General routines
ccalbec : 0.17s CPU ( 93 calls, 0.002 s avg)
cft3 : 22.66s CPU ( 271 calls, 0.084 s avg)
cft3s : 11.92s CPU ( 796 calls, 0.015 s avg)
interpolate : 4.86s CPU ( 40 calls, 0.122 s avg)
davcio : 0.00s CPU ( 62 calls, 0.000 s avg)
ccalbec : 0.30s CPU ( 95 calls, 0.003 s avg)
cft3 : 21.84s CPU ( 271 calls, 0.081 s avg)
cft3s : 11.40s CPU ( 802 calls, 0.014 s avg)
interpolate : 4.85s CPU ( 40 calls, 0.121 s avg)
davcio : 0.01s CPU ( 62 calls, 0.000 s avg)

145
examples/example11/reference/O_gamma.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Nov2006 at 3: 4:56
Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3:12:18
Ultrasoft (Vanderbilt) Pseudopotentials
@ -38,10 +38,9 @@
b(3) = ( 0.000000 0.000000 1.000000 )
PSEUDO 1 is O (US) zval = 6.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 1269 points
The pseudopotential has 4 beta functions with:
PseudoPot. # 1 for O read from file O.pbe-rrkjus.UPF
Pseudo is Ultrasoft, Zval = 6.0
Using radial grid of 1269 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
@ -91,7 +90,9 @@
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 5.60 secs
total cpu time spent up to now is 5.52 secs
per-process dynamical memory: 46.3 Mb
Self-consistent Calculation
@ -103,15 +104,15 @@
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.22E-03, avg # of iterations = 1.0
ethr = 2.22E-04, avg # of iterations = 1.5
negative rho (up, down): 0.325E-04 0.147E-04
total cpu time spent up to now is 13.03 secs
total cpu time spent up to now is 12.93 secs
total energy = -31.48807369 Ry
Harris-Foulkes estimate = -31.76422749 Ry
estimated scf accuracy < 0.01335270 Ry
total energy = -31.48807353 Ry
Harris-Foulkes estimate = -31.76422753 Ry
estimated scf accuracy < 0.01335260 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
@ -120,13 +121,13 @@
Davidson diagonalization with overlap
ethr = 2.23E-04, avg # of iterations = 1.0
negative rho (up, down): 0.991E-03 0.111E-02
negative rho (up, down): 0.990E-03 0.111E-02
total cpu time spent up to now is 18.19 secs
total cpu time spent up to now is 18.05 secs
total energy = -31.50377397 Ry
Harris-Foulkes estimate = -31.48813500 Ry
estimated scf accuracy < 0.00756430 Ry
total energy = -31.50377380 Ry
Harris-Foulkes estimate = -31.48813493 Ry
estimated scf accuracy < 0.00756431 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
@ -135,13 +136,13 @@
Davidson diagonalization with overlap
ethr = 1.26E-04, avg # of iterations = 1.0
negative rho (up, down): 0.611E-03 0.925E-03
negative rho (up, down): 0.612E-03 0.924E-03
total cpu time spent up to now is 23.40 secs
total cpu time spent up to now is 23.20 secs
total energy = -31.50423458 Ry
Harris-Foulkes estimate = -31.50426668 Ry
estimated scf accuracy < 0.00023564 Ry
total energy = -31.50423496 Ry
Harris-Foulkes estimate = -31.50426646 Ry
estimated scf accuracy < 0.00023567 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
@ -152,26 +153,26 @@
negative rho (up, down): 0.415E-03 0.573E-03
total cpu time spent up to now is 29.34 secs
total cpu time spent up to now is 29.12 secs
total energy = -31.50433608 Ry
Harris-Foulkes estimate = -31.50430516 Ry
estimated scf accuracy < 0.00001035 Ry
total energy = -31.50433605 Ry
Harris-Foulkes estimate = -31.50430526 Ry
estimated scf accuracy < 0.00001030 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 5 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.73E-07, avg # of iterations = 1.5
ethr = 1.72E-07, avg # of iterations = 1.5
negative rho (up, down): 0.176E-03 0.316E-03
negative rho (up, down): 0.175E-03 0.315E-03
total cpu time spent up to now is 34.75 secs
total cpu time spent up to now is 34.39 secs
total energy = -31.50434159 Ry
Harris-Foulkes estimate = -31.50433796 Ry
estimated scf accuracy < 0.00000612 Ry
total energy = -31.50434153 Ry
Harris-Foulkes estimate = -31.50433795 Ry
estimated scf accuracy < 0.00000615 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
@ -180,24 +181,24 @@
Davidson diagonalization with overlap
ethr = 1.02E-07, avg # of iterations = 2.0
negative rho (up, down): 0.125E-03 0.221E-03
negative rho (up, down): 0.125E-03 0.222E-03
total cpu time spent up to now is 40.28 secs
total cpu time spent up to now is 39.80 secs
total energy = -31.50434270 Ry
total energy = -31.50434271 Ry
Harris-Foulkes estimate = -31.50434444 Ry
estimated scf accuracy < 0.00000056 Ry
estimated scf accuracy < 0.00000054 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 7 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 9.39E-09, avg # of iterations = 2.0
ethr = 8.94E-09, avg # of iterations = 2.0
negative rho (up, down): 0.103E-03 0.158E-03
negative rho (up, down): 0.103E-03 0.159E-03
total cpu time spent up to now is 45.77 secs
total cpu time spent up to now is 44.99 secs
total energy = -31.50434199 Ry
Harris-Foulkes estimate = -31.50434285 Ry
@ -208,11 +209,11 @@
iteration # 8 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 5.29E-10, avg # of iterations = 1.5
ethr = 5.38E-10, avg # of iterations = 1.5
negative rho (up, down): 0.908E-04 0.115E-03
total cpu time spent up to now is 51.19 secs
total cpu time spent up to now is 50.24 secs
total energy = -31.50434187 Ry
Harris-Foulkes estimate = -31.50434199 Ry
@ -223,11 +224,11 @@
iteration # 9 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 3.13E-10, avg # of iterations = 2.0
ethr = 3.19E-10, avg # of iterations = 2.0
negative rho (up, down): 0.802E-04 0.439E-04
total cpu time spent up to now is 56.24 secs
total cpu time spent up to now is 55.20 secs
End of self-consistent calculation
@ -253,9 +254,9 @@
The total energy is the sum of the following terms:
one-electron contribution = -37.61409919 Ry
hartree contribution = 20.01361312 Ry
xc contribution = -6.60794965 Ry
one-electron contribution = -37.61409309 Ry
hartree contribution = 20.01360521 Ry
xc contribution = -6.60794784 Ry
ewald contribution = -7.29590784 Ry
total magnetization = 2.00 Bohr mag/cell
@ -265,45 +266,45 @@
Writing output data file pwscf.save
PWSCF : 0m56.43s CPU time, 1m 1.99s wall time
PWSCF : 0m55.37s CPU time, 1m10.10s wall time
init_run : 5.54s CPU
electrons : 50.64s CPU
init_run : 5.47s CPU
electrons : 49.68s CPU
electrons : 50.64s CPU
electrons : 49.68s CPU
c_bands : 7.13s CPU ( 10 calls, 0.713 s avg)
sum_band : 9.94s CPU ( 10 calls, 0.994 s avg)
v_of_rho : 23.68s CPU ( 10 calls, 2.368 s avg)
v_h : 1.21s CPU ( 10 calls, 0.121 s avg)
v_xc : 22.47s CPU ( 10 calls, 2.247 s avg)
newd : 5.41s CPU ( 10 calls, 0.541 s avg)
sum_band : 9.58s CPU ( 10 calls, 0.958 s avg)
v_of_rho : 23.04s CPU ( 10 calls, 2.304 s avg)
v_h : 1.10s CPU ( 10 calls, 0.110 s avg)
v_xc : 21.94s CPU ( 10 calls, 2.194 s avg)
newd : 5.52s CPU ( 10 calls, 0.552 s avg)
mix_rho : 0.39s CPU ( 10 calls, 0.039 s avg)
c_bands : 7.13s CPU ( 10 calls, 0.713 s avg)
init_us_2 : 0.11s CPU ( 42 calls, 0.003 s avg)
cegterg : 7.06s CPU ( 20 calls, 0.353 s avg)
cegterg : 7.03s CPU ( 20 calls, 0.351 s avg)
sum_band : 9.94s CPU ( 10 calls, 0.994 s avg)
sum_band : 9.58s CPU ( 10 calls, 0.958 s avg)
becsum : 0.00s CPU ( 20 calls, 0.000 s avg)
addusdens : 6.03s CPU ( 10 calls, 0.603 s avg)
addusdens : 5.74s CPU ( 10 calls, 0.574 s avg)
cegterg : 7.06s CPU ( 20 calls, 0.353 s avg)
h_psi : 6.78s CPU ( 74 calls, 0.092 s avg)
g_psi : 0.07s CPU ( 52 calls, 0.001 s avg)
diaghg : 0.02s CPU ( 70 calls, 0.000 s avg)
update : 0.10s CPU ( 52 calls, 0.002 s avg)
last : 0.05s CPU ( 20 calls, 0.003 s avg)
cegterg : 7.03s CPU ( 20 calls, 0.351 s avg)
h_psi : 6.72s CPU ( 75 calls, 0.090 s avg)
g_psi : 0.01s CPU ( 53 calls, 0.000 s avg)
diaghg : 0.00s CPU ( 71 calls, 0.000 s avg)
update : 0.10s CPU ( 53 calls, 0.002 s avg)
last : 0.07s CPU ( 20 calls, 0.004 s avg)
h_psi : 6.78s CPU ( 74 calls, 0.092 s avg)
init : 0.02s CPU ( 74 calls, 0.000 s avg)
add_vuspsi : 0.08s CPU ( 74 calls, 0.001 s avg)
s_psi : 0.10s CPU ( 74 calls, 0.001 s avg)
h_psi : 6.72s CPU ( 75 calls, 0.090 s avg)
init : 0.03s CPU ( 75 calls, 0.000 s avg)
add_vuspsi : 0.07s CPU ( 75 calls, 0.001 s avg)
s_psi : 0.10s CPU ( 75 calls, 0.001 s avg)
General routines
ccalbec : 0.03s CPU ( 20 calls, 0.002 s avg)
cft3 : 22.49s CPU ( 271 calls, 0.083 s avg)
cft3s : 7.02s CPU ( 436 calls, 0.016 s avg)
interpolate : 4.79s CPU ( 40 calls, 0.120 s avg)
ccalbec : 0.00s CPU ( 20 calls, 0.000 s avg)
cft3 : 22.24s CPU ( 271 calls, 0.082 s avg)
cft3s : 6.73s CPU ( 438 calls, 0.015 s avg)
interpolate : 4.74s CPU ( 40 calls, 0.118 s avg)
davcio : 0.00s CPU ( 62 calls, 0.000 s avg)

174
examples/example11/reference/al.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Nov2006 at 3: 3:25
Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3:10:36
Ultrasoft (Vanderbilt) Pseudopotentials
@ -35,8 +35,11 @@
b(3) = ( 0.000000 0.000000 1.000000 )
PSEUDO 1 is Al zval = 3.0 lmax= 1 lloc= 0
(in numerical form: 171 grid points, xmin = 0.00, dx = 0.0000)
PseudoPot. # 1 for Al read from file Al.vbc.UPF
Pseudo is Norm-conserving, Zval = 3.0
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98154 Al( 1.00)
@ -69,7 +72,9 @@
negative rho (up, down): 0.572E-02 0.000E+00
Starting wfc are atomic
total cpu time spent up to now is 0.84 secs
total cpu time spent up to now is 0.82 secs
per-process dynamical memory: 16.6 Mb
Self-consistent Calculation
@ -81,116 +86,151 @@
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.88E-06, avg # of iterations = 10.0
ethr = 1.88E-07, avg # of iterations = 8.0
negative rho (up, down): 0.291E-02 0.000E+00
total cpu time spent up to now is 4.10 secs
total cpu time spent up to now is 4.21 secs
total energy = -3.87516245 Ry
Harris-Foulkes estimate = -3.87514799 Ry
estimated scf accuracy < 0.00000688 Ry
total energy = -3.87516231 Ry
Harris-Foulkes estimate = -3.87514821 Ry
estimated scf accuracy < 0.00000733 Ry
iteration # 2 ecut= 15.00 Ry beta=0.35
Davidson diagonalization with overlap
ethr = 2.29E-07, avg # of iterations = 3.0
ethr = 2.44E-07, avg # of iterations = 3.0
negative rho (up, down): 0.447E-06 0.000E+00
negative rho (up, down): 0.360E-04 0.000E+00
total cpu time spent up to now is 5.36 secs
total cpu time spent up to now is 5.22 secs
total energy = -3.87524870 Ry
Harris-Foulkes estimate = -3.87516277 Ry
estimated scf accuracy < 0.00000289 Ry
total energy = -3.87524726 Ry
Harris-Foulkes estimate = -3.87516251 Ry
estimated scf accuracy < 0.00000287 Ry
iteration # 3 ecut= 15.00 Ry beta=0.35
Davidson diagonalization with overlap
ethr = 9.64E-08, avg # of iterations = 5.0
ethr = 9.57E-08, avg # of iterations = 4.0
negative rho (up, down): 0.353E-05 0.000E+00
negative rho (up, down): 0.355E-04 0.000E+00
total cpu time spent up to now is 6.77 secs
total cpu time spent up to now is 6.67 secs
total energy = -3.87524898 Ry
Harris-Foulkes estimate = -3.87524909 Ry
estimated scf accuracy < 0.00000004 Ry
total energy = -3.87524789 Ry
Harris-Foulkes estimate = -3.87524787 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 4 ecut= 15.00 Ry beta=0.35
Davidson diagonalization with overlap
ethr = 1.44E-09, avg # of iterations = 3.0
ethr = 2.40E-09, avg # of iterations = 1.0
total cpu time spent up to now is 7.98 secs
negative rho (up, down): 0.315E-04 0.000E+00
total energy = -3.87524911 Ry
Harris-Foulkes estimate = -3.87524899 Ry
estimated scf accuracy < 0.00000003 Ry
total cpu time spent up to now is 7.56 secs
total energy = -3.87524805 Ry
Harris-Foulkes estimate = -3.87524789 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 5 ecut= 15.00 Ry beta=0.35
Davidson diagonalization with overlap
ethr = 1.05E-09, avg # of iterations = 1.0
ethr = 2.40E-09, avg # of iterations = 1.0
total cpu time spent up to now is 8.79 secs
negative rho (up, down): 0.155E-07 0.000E+00
total cpu time spent up to now is 8.46 secs
total energy = -3.87524908 Ry
Harris-Foulkes estimate = -3.87524806 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 6 ecut= 15.00 Ry beta=0.35
Davidson diagonalization with overlap
ethr = 2.40E-09, avg # of iterations = 3.0
total cpu time spent up to now is 9.70 secs
total energy = -3.87524912 Ry
Harris-Foulkes estimate = -3.87524912 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 7 ecut= 15.00 Ry beta=0.35
Davidson diagonalization with overlap
ethr = 1.73E-09, avg # of iterations = 1.0
total cpu time spent up to now is 10.62 secs
total energy = -3.87524911 Ry
Harris-Foulkes estimate = -3.87524912 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 8 ecut= 15.00 Ry beta=0.35
Davidson diagonalization with overlap
ethr = 7.75E-10, avg # of iterations = 2.0
total cpu time spent up to now is 11.56 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 7809 PWs) bands (ev):
-7.5787 -2.5530 -2.5530 -2.5530 -0.4276 0.7012
-7.5786 -2.5530 -2.5530 -2.5530 -0.4274 0.7015
highest occupied, lowest unoccupied level (ev): -2.5530 -0.4276
highest occupied, lowest unoccupied level (ev): -2.5530 -0.4274
! total energy = -3.87524911 Ry
Harris-Foulkes estimate = -3.87524911 Ry
estimated scf accuracy < 2.5E-09 Ry
! total energy = -3.87524912 Ry
Harris-Foulkes estimate = -3.87524912 Ry
estimated scf accuracy < 1.8E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -3.07455468 Ry
hartree contribution = 1.65117068 Ry
xc contribution = -1.17508117 Ry
one-electron contribution = -3.07453176 Ry
hartree contribution = 1.65113128 Ry
xc contribution = -1.17506469 Ry
ewald contribution = -1.27678394 Ry
convergence has been achieved
Writing output data file pwscf.save
PWSCF : 8.88s CPU time, 9.45s wall time
PWSCF : 11.66s CPU time, 15.92s wall time
init_run : 0.83s CPU
electrons : 7.95s CPU
init_run : 0.81s CPU
electrons : 10.74s CPU
electrons : 7.95s CPU
c_bands : 6.18s CPU ( 6 calls, 1.030 s avg)
sum_band : 0.82s CPU ( 6 calls, 0.137 s avg)
v_of_rho : 0.39s CPU ( 6 calls, 0.065 s avg)
v_h : 0.26s CPU ( 6 calls, 0.043 s avg)
v_xc : 0.13s CPU ( 6 calls, 0.022 s avg)
mix_rho : 0.10s CPU ( 6 calls, 0.017 s avg)
electrons : 10.74s CPU
c_bands : 7.99s CPU ( 9 calls, 0.888 s avg)
sum_band : 1.21s CPU ( 9 calls, 0.134 s avg)
v_of_rho : 0.63s CPU ( 9 calls, 0.070 s avg)
v_h : 0.41s CPU ( 9 calls, 0.046 s avg)
v_xc : 0.22s CPU ( 9 calls, 0.024 s avg)
mix_rho : 0.20s CPU ( 9 calls, 0.022 s avg)
c_bands : 6.18s CPU ( 6 calls, 1.030 s avg)
init_us_2 : 0.08s CPU ( 13 calls, 0.006 s avg)
cegterg : 6.13s CPU ( 6 calls, 1.022 s avg)
c_bands : 7.99s CPU ( 9 calls, 0.888 s avg)
init_us_2 : 0.08s CPU ( 19 calls, 0.004 s avg)
cegterg : 7.93s CPU ( 9 calls, 0.881 s avg)
sum_band : 0.82s CPU ( 6 calls, 0.137 s avg)
sum_band : 1.21s CPU ( 9 calls, 0.134 s avg)
wfcrot : 0.41s CPU
cegterg : 6.13s CPU ( 6 calls, 1.022 s avg)
h_psi : 6.04s CPU ( 33 calls, 0.183 s avg)
g_psi : 0.01s CPU ( 26 calls, 0.000 s avg)
diaghg : 0.01s CPU ( 31 calls, 0.000 s avg)
update : 0.25s CPU ( 26 calls, 0.010 s avg)
last : 0.06s CPU ( 7 calls, 0.009 s avg)
wfcrot : 0.40s CPU
cegterg : 7.93s CPU ( 9 calls, 0.881 s avg)
h_psi : 7.54s CPU ( 37 calls, 0.204 s avg)
g_psi : 0.06s CPU ( 27 calls, 0.002 s avg)
overlap : 0.25s CPU ( 27 calls, 0.009 s avg)
diaghg : 0.01s CPU ( 35 calls, 0.000 s avg)
update : 0.20s CPU ( 27 calls, 0.007 s avg)
last : 0.12s CPU ( 11 calls, 0.011 s avg)
h_psi : 6.04s CPU ( 33 calls, 0.183 s avg)
init : 0.03s CPU ( 33 calls, 0.001 s avg)
firstfft : 2.84s CPU ( 136 calls, 0.021 s avg)
secondfft : 2.66s CPU ( 136 calls, 0.020 s avg)
add_vuspsi : 0.07s CPU ( 33 calls, 0.002 s avg)
h_psi : 7.54s CPU ( 37 calls, 0.204 s avg)
init : 0.06s CPU ( 37 calls, 0.002 s avg)
firstfft : 3.41s CPU ( 179 calls, 0.019 s avg)
secondfft : 3.47s CPU ( 179 calls, 0.019 s avg)
add_vuspsi : 0.05s CPU ( 37 calls, 0.001 s avg)
General routines
ccalbec : 0.07s CPU ( 33 calls, 0.002 s avg)
cft3 : 0.58s CPU ( 19 calls, 0.031 s avg)
cft3s : 5.72s CPU ( 308 calls, 0.019 s avg)
davcio : 0.00s CPU ( 6 calls, 0.000 s avg)
ccalbec : 0.11s CPU ( 37 calls, 0.003 s avg)
cft3 : 0.85s CPU ( 28 calls, 0.030 s avg)
cft3s : 7.33s CPU ( 412 calls, 0.018 s avg)
davcio : 0.00s CPU ( 8 calls, 0.000 s avg)

73
examples/example13/reference/cu.band.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Feb2007 at 3:14: 7
Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3:25: 2
Ultrasoft (Vanderbilt) Pseudopotentials
@ -42,10 +42,9 @@
b(3) = ( -1.000000 1.000000 -1.000000 )
PSEUDO 1 is Cu (US) zval = 11.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 899 points
The pseudopotential has 3 beta functions with:
PseudoPot. # 1 for Cu read from file Cu.pz-d-rrkjus.UPF
Pseudo is Ultrasoft, Zval = 11.0
Using radial grid of 899 points, 3 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 1
@ -105,13 +104,15 @@
Starting wfc are atomic
total cpu time spent up to now is 1.87 secs
total cpu time spent up to now is 1.22 secs
per-process dynamical memory: 5.6 Mb
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 9.09E-09, avg # of iterations = 7.0
total cpu time spent up to now is 4.64 secs
total cpu time spent up to now is 4.66 secs
End of band structure calculation
@ -229,44 +230,44 @@
Writing output data file cu.save
PWSCF : 4.71s CPU time, 5.70s wall time
PWSCF : 4.72s CPU time, 5.48s wall time
init_run : 1.84s CPU
electrons : 2.77s CPU
init_run : 1.19s CPU
electrons : 3.44s CPU
electrons : 2.77s CPU
c_bands : 2.77s CPU
electrons : 3.44s CPU
c_bands : 3.44s CPU
v_of_rho : 0.02s CPU
v_h : 0.01s CPU
v_xc : 0.01s CPU
v_h : 0.00s CPU
v_xc : 0.02s CPU
newd : 0.09s CPU
c_bands : 2.77s CPU
init_us_2 : 0.00s CPU ( 56 calls, 0.000 s avg)
cegterg : 2.73s CPU ( 28 calls, 0.098 s avg)
c_bands : 3.44s CPU
init_us_2 : 0.01s CPU ( 28 calls, 0.000 s avg)
cegterg : 2.82s CPU ( 28 calls, 0.101 s avg)
wfcrot : 0.64s CPU ( 28 calls, 0.023 s avg)
cegterg : 2.73s CPU ( 28 calls, 0.098 s avg)
h_psi : 2.80s CPU ( 251 calls, 0.011 s avg)
g_psi : 0.00s CPU ( 195 calls, 0.000 s avg)
overlap : 0.03s CPU ( 195 calls, 0.000 s avg)
diaghg : 0.18s CPU ( 223 calls, 0.001 s avg)
update : 0.12s CPU ( 195 calls, 0.001 s avg)
last : 0.08s CPU ( 62 calls, 0.001 s avg)
wfcrot : 0.60s CPU ( 28 calls, 0.021 s avg)
cegterg : 2.82s CPU ( 28 calls, 0.101 s avg)
h_psi : 2.94s CPU ( 251 calls, 0.012 s avg)
g_psi : 0.03s CPU ( 195 calls, 0.000 s avg)
overlap : 0.10s CPU ( 195 calls, 0.001 s avg)
diaghg : 0.12s CPU ( 223 calls, 0.001 s avg)
update : 0.06s CPU ( 195 calls, 0.000 s avg)
last : 0.05s CPU ( 62 calls, 0.001 s avg)
h_psi : 2.80s CPU ( 251 calls, 0.011 s avg)
init : 0.03s CPU ( 251 calls, 0.000 s avg)
firstfft : 1.46s CPU ( 1712 calls, 0.001 s avg)
secondfft : 0.94s CPU ( 1712 calls, 0.001 s avg)
add_vuspsi : 0.06s CPU ( 251 calls, 0.000 s avg)
s_psi : 0.10s CPU ( 251 calls, 0.000 s avg)
h_psi : 2.94s CPU ( 251 calls, 0.012 s avg)
init : 0.06s CPU ( 251 calls, 0.000 s avg)
firstfft : 1.70s CPU ( 1712 calls, 0.001 s avg)
secondfft : 0.82s CPU ( 1712 calls, 0.000 s avg)
add_vuspsi : 0.09s CPU ( 251 calls, 0.000 s avg)
s_psi : 0.03s CPU ( 251 calls, 0.000 s avg)
General routines
ccalbec : 0.02s CPU ( 251 calls, 0.000 s avg)
cft3 : 0.07s CPU ( 14 calls, 0.005 s avg)
cft3s : 1.72s CPU ( 6852 calls, 0.000 s avg)
ccalbec : 0.05s CPU ( 251 calls, 0.000 s avg)
cft3 : 0.04s CPU ( 14 calls, 0.003 s avg)
cft3s : 1.68s CPU ( 6852 calls, 0.000 s avg)
interpolate : 0.02s CPU ( 4 calls, 0.005 s avg)
davcio : 0.00s CPU ( 84 calls, 0.000 s avg)
davcio : 0.00s CPU ( 28 calls, 0.000 s avg)

555
examples/example13/reference/cu.cg.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Feb2007 at 3:14:12
Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3:25: 7
Ultrasoft (Vanderbilt) Pseudopotentials
@ -42,10 +42,9 @@
b(3) = ( -1.000000 1.000000 -1.000000 )
PSEUDO 1 is Cu (US) zval = 11.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 899 points
The pseudopotential has 3 beta functions with:
PseudoPot. # 1 for Cu read from file Cu.pz-d-rrkjus.UPF
Pseudo is Ultrasoft, Zval = 11.0
Using radial grid of 899 points, 3 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 1
@ -145,7 +144,9 @@
==============================================================================
Starting wfc are atomic + 8 random wfc
total cpu time spent up to now is 3.56 secs
total cpu time spent up to now is 3.51 secs
per-process dynamical memory: 5.9 Mb
Self-consistent Calculation
@ -162,11 +163,11 @@
==============================================================================
total cpu time spent up to now is 21.17 secs
total cpu time spent up to now is 17.94 secs
total energy = -87.34565266 Ry
total energy = -87.34548899 Ry
Harris-Foulkes estimate = -87.47115294 Ry
estimated scf accuracy < 0.85731614 Ry
estimated scf accuracy < 0.85711999 Ry
total magnetization = 1.18 0.00 0.00 Bohr mag/cell
absolute magnetization = 1.34 Bohr mag/cell
@ -179,66 +180,66 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.756960
magnetization : 1.559760 0.000000 0.000000
magnetization/charge: 0.159861 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 1.559760 90.000000 0.000000
charge : 9.756950
magnetization : 1.559811 0.000000 0.000000
magnetization/charge: 0.159867 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 1.559811 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 31.90 secs
total cpu time spent up to now is 27.14 secs
total energy = -87.71859293 Ry
Harris-Foulkes estimate = -87.93269239 Ry
estimated scf accuracy < 0.74745224 Ry
total energy = -87.71863063 Ry
Harris-Foulkes estimate = -87.93281232 Ry
estimated scf accuracy < 0.74744944 Ry
total magnetization = 0.15 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.21 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 6.80E-03, avg # of iterations = 3.0
ethr = 6.79E-03, avg # of iterations = 3.0
negative rho (up, down): 0.000E+00 0.508E-04
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.851419
magnetization : -0.055516 0.000000 0.000000
magnetization/charge: -0.005635 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.055516 90.000000 -180.000000
charge : 9.851466
magnetization : -0.056499 0.000000 0.000000
magnetization/charge: -0.005735 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.056499 90.000000 180.000000
==============================================================================
total cpu time spent up to now is 41.88 secs
total cpu time spent up to now is 35.80 secs
total energy = -87.82077041 Ry
Harris-Foulkes estimate = -87.79449837 Ry
estimated scf accuracy < 0.06656846 Ry
total energy = -87.82078779 Ry
Harris-Foulkes estimate = -87.79453986 Ry
estimated scf accuracy < 0.06648566 Ry
total magnetization = 0.22 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.32 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 6.05E-04, avg # of iterations = 3.4
ethr = 6.04E-04, avg # of iterations = 3.4
negative rho (up, down): 0.248E-05 0.508E-04
negative rho (up, down): 0.239E-05 0.508E-04
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.801888
magnetization : -0.129618 0.000000 0.000000
magnetization/charge: -0.013224 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.129618 90.000000 -180.000000
charge : 9.801639
magnetization : -0.130284 0.000000 0.000000
magnetization/charge: -0.013292 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.130284 90.000000 -180.000000
==============================================================================
total cpu time spent up to now is 52.92 secs
total cpu time spent up to now is 45.33 secs
total energy = -87.83389594 Ry
Harris-Foulkes estimate = -87.84631825 Ry
estimated scf accuracy < 0.02254873 Ry
total energy = -87.83384815 Ry
Harris-Foulkes estimate = -87.84631962 Ry
estimated scf accuracy < 0.02254871 Ry
total magnetization = -0.02 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
@ -249,472 +250,472 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.811876
magnetization : 0.011777 0.000000 0.000000
magnetization/charge: 0.001200 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.011777 90.000000 0.000000
charge : 9.811535
magnetization : 0.011692 0.000000 0.000000
magnetization/charge: 0.001192 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.011692 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 63.15 secs
total cpu time spent up to now is 54.18 secs
total energy = -87.84011509 Ry
Harris-Foulkes estimate = -87.84033433 Ry
estimated scf accuracy < 0.00105277 Ry
total energy = -87.84012177 Ry
Harris-Foulkes estimate = -87.84035229 Ry
estimated scf accuracy < 0.00111936 Ry
total magnetization = -0.03 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 6 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 9.57E-06, avg # of iterations = 3.5
ethr = 1.02E-05, avg # of iterations = 3.5
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.814711
magnetization : 0.010184 0.000000 0.000000
magnetization/charge: 0.001038 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.010184 90.000000 0.000000
charge : 9.814617
magnetization : 0.010075 0.000000 0.000000
magnetization/charge: 0.001027 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.010075 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 74.61 secs
total cpu time spent up to now is 63.96 secs
total energy = -87.84036880 Ry
Harris-Foulkes estimate = -87.84038418 Ry
estimated scf accuracy < 0.00004615 Ry
total energy = -87.84036532 Ry
Harris-Foulkes estimate = -87.84038940 Ry
estimated scf accuracy < 0.00006171 Ry
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 7 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 4.20E-07, avg # of iterations = 3.4
ethr = 5.61E-07, avg # of iterations = 3.4
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.813674
magnetization : -0.000528 0.000000 0.000000
magnetization/charge: -0.000054 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000528 90.000000 -180.000000
charge : 9.813646
magnetization : -0.000828 0.000000 0.000000
magnetization/charge: -0.000084 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000828 90.000000 -180.000000
==============================================================================
total cpu time spent up to now is 85.51 secs
total cpu time spent up to now is 73.50 secs
total energy = -87.84038572 Ry
Harris-Foulkes estimate = -87.84038803 Ry
estimated scf accuracy < 0.00000816 Ry
total energy = -87.84038588 Ry
Harris-Foulkes estimate = -87.84038770 Ry
estimated scf accuracy < 0.00000696 Ry
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 8 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 7.42E-08, avg # of iterations = 3.1
ethr = 6.32E-08, avg # of iterations = 3.2
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.813919
magnetization : 0.000055 0.000000 0.000000
magnetization/charge: 0.000006 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000055 90.000000 0.000000
charge : 9.813908
magnetization : 0.000048 0.000000 0.000000
magnetization/charge: 0.000005 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000048 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 95.94 secs
total cpu time spent up to now is 82.60 secs
total energy = -87.84038879 Ry
Harris-Foulkes estimate = -87.84038916 Ry
estimated scf accuracy < 0.00000073 Ry
total energy = -87.84038877 Ry
Harris-Foulkes estimate = -87.84038920 Ry
estimated scf accuracy < 0.00000088 Ry
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 9 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 6.64E-09, avg # of iterations = 3.0
ethr = 7.99E-09, avg # of iterations = 3.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.813826
magnetization : 0.000031 0.000000 0.000000
charge : 9.813844
magnetization : 0.000030 0.000000 0.000000
magnetization/charge: 0.000003 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000031 90.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000030 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 106.00 secs
total cpu time spent up to now is 91.35 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9903 4.9906 11.2122 11.2122 11.2122 11.2124 11.2124 11.2124
12.1019 12.1019 12.1021 12.1021 38.8594 38.8597 41.0137 41.0137
41.0138 41.0139 41.0140 41.0140
4.9903 4.9906 11.2121 11.2121 11.2121 11.2123 11.2123 11.2123
12.1017 12.1017 12.1019 12.1019 38.8593 38.8598 41.0136 41.0138
41.0139 41.0139 41.0140 41.0142
k =-0.1250 0.1250-0.1250 ( 165 PWs) bands (ev):
5.5710 5.5713 11.0974 11.0976 11.3140 11.3140 11.3142 11.3142
12.0715 12.0715 12.0717 12.0717 34.2726 34.2728 39.2716 39.2719
5.5710 5.5713 11.0972 11.0974 11.3139 11.3139 11.3141 11.3141
12.0713 12.0713 12.0715 12.0715 34.2725 34.2728 39.2716 39.2719
39.7096 39.7096 39.7098 39.7099
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
7.1559 7.1562 10.9625 10.9626 11.3824 11.3824 11.3825 11.3825
12.1941 12.1941 12.1943 12.1943 27.5300 27.5302 38.3749 38.3749
38.3752 38.3752 38.4653 38.4656
7.1559 7.1562 10.9623 10.9625 11.3822 11.3822 11.3824 11.3824
12.1939 12.1939 12.1941 12.1941 27.5300 27.5302 38.3749 38.3750
38.3752 38.3752 38.4653 38.4657
k =-0.3750 0.3750-0.3750 ( 159 PWs) bands (ev):
8.7626 8.7627 11.2525 11.2525 11.2527 11.2527 11.7765 11.7766
12.5427 12.5427 12.5429 12.5429 21.8078 21.8079 37.4528 37.4530
37.7383 37.7384 37.7385 37.7386
8.7626 8.7627 11.2523 11.2523 11.2525 11.2525 11.7765 11.7766
12.5425 12.5425 12.5428 12.5428 21.8077 21.8079 37.4528 37.4530
37.7382 37.7383 37.7385 37.7385
k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
9.1198 9.1198 11.1776 11.1776 11.1778 11.1778 12.7176 12.7176
12.7178 12.7178 13.4639 13.4642 18.6474 18.6474 37.0200 37.0204
37.6122 37.6124 37.6125 37.6126
9.1197 9.1197 11.1775 11.1775 11.1777 11.1777 12.7174 12.7174
12.7177 12.7177 13.4639 13.4642 18.6473 18.6474 37.0200 37.0204
37.6122 37.6123 37.6125 37.6125
k = 0.0000 0.2500 0.0000 ( 165 PWs) bands (ev):
5.7621 5.7624 10.9833 10.9835 11.4055 11.4055 11.4057 11.4057
11.9010 11.9012 12.1878 12.1880 36.7469 36.7470 36.7472 36.7472
5.7621 5.7624 10.9832 10.9834 11.4053 11.4053 11.4056 11.4056
11.9008 11.9010 12.1876 12.1878 36.7469 36.7469 36.7472 36.7472
36.7679 36.7682 38.6741 38.6744
k =-0.1250 0.3750-0.1250 ( 160 PWs) bands (ev):
7.0147 7.0150 10.7596 10.7597 11.4427 11.4429 11.5637 11.5639
11.9844 11.9846 12.3199 12.3202 30.0800 30.0802 34.8370 34.8373
36.4463 36.4466 38.9427 38.9428
7.0146 7.0150 10.7595 10.7596 11.4425 11.4427 11.5635 11.5638
11.9842 11.9844 12.3198 12.3200 30.0799 30.0802 34.8370 34.8373
36.4463 36.4466 38.9426 38.9429
k =-0.2500 0.5000-0.2500 ( 158 PWs) bands (ev):
8.7316 8.7318 10.8362 10.8363 11.1915 11.1917 11.5000 11.5002
12.6053 12.6056 12.8159 12.8161 23.9455 23.9457 34.0874 34.0876
34.9387 34.9389 36.6385 36.6387
8.7316 8.7318 10.8361 10.8362 11.1914 11.1916 11.4999 11.5001
12.6052 12.6054 12.8158 12.8159 23.9455 23.9457 34.0874 34.0876
34.9386 34.9389 36.6385 36.6387
k = 0.6250-0.3750 0.6250 ( 163 PWs) bands (ev):
9.3906 9.3906 10.9736 10.9737 11.3809 11.3811 11.6287 11.6287
12.7296 12.7299 14.6439 14.6440 19.3259 19.3260 32.8149 32.8151
34.6304 34.6306 36.4067 36.4069
9.3905 9.3905 10.9735 10.9736 11.3807 11.3809 11.6286 11.6286
12.7295 12.7297 14.6438 14.6439 19.3258 19.3259 32.8148 32.8151
34.6303 34.6306 36.4067 36.4069
k = 0.5000-0.2500 0.5000 ( 161 PWs) bands (ev):
9.3183 9.3183 11.0471 11.0473 11.3801 11.3803 11.4902 11.4902
12.4963 12.4966 14.0609 14.0609 20.5873 20.5875 31.5903 31.5905
9.3182 9.3182 11.0470 11.0472 11.3799 11.3801 11.4901 11.4901
12.4962 12.4964 14.0608 14.0608 20.5873 20.5874 31.5902 31.5905
36.5330 36.5333 37.3113 37.3116
k = 0.3750-0.1250 0.3750 ( 159 PWs) bands (ev):
8.2149 8.2151 10.8168 10.8169 11.2665 11.2667 11.5183 11.5185
12.0429 12.0431 12.8334 12.8336 25.8889 25.8891 31.4964 31.4966
39.3196 39.3198 39.7105 39.7105
8.2149 8.2151 10.8167 10.8168 11.2664 11.2666 11.5182 11.5183
12.0427 12.0429 12.8332 12.8335 25.8888 25.8890 31.4963 31.4966
39.3196 39.3199 39.7105 39.7105
k = 0.2500 0.0000 0.2500 ( 160 PWs) bands (ev):
6.4957 6.4960 10.9089 10.9091 11.4026 11.4028 11.4848 11.4850
11.8809 11.8811 12.2903 12.2905 32.0430 32.0433 32.7836 32.7838
41.5265 41.5271 42.4817 42.4824
6.4956 6.4960 10.9088 10.9089 11.4024 11.4026 11.4846 11.4848
11.8808 11.8810 12.2902 12.2904 32.0430 32.0433 32.7835 32.7838
41.5265 41.5271 42.4817 42.4822
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
7.7952 7.7954 10.4450 10.4452 11.6427 11.6428 11.9308 11.9308
11.9310 11.9310 12.3970 12.3972 32.3407 32.3407 32.3410 32.3410
33.7610 33.7612 34.5464 34.5467
7.7951 7.7954 10.4449 10.4450 11.6425 11.6427 11.9306 11.9306
11.9308 11.9308 12.3968 12.3970 32.3407 32.3407 32.3409 32.3410
33.7609 33.7612 34.5464 34.5467
k =-0.1250 0.6250-0.1250 ( 162 PWs) bands (ev):
9.0262 9.0264 10.2441 10.2443 11.4599 11.4600 12.0307 12.0310
12.6339 12.6341 12.9946 12.9947 26.9800 26.9802 30.3551 30.3554
31.0993 31.0996 35.0386 35.0389
9.0262 9.0263 10.2440 10.2441 11.4598 11.4599 12.0306 12.0308
12.6337 12.6340 12.9945 12.9946 26.9800 26.9802 30.3551 30.3553
31.0993 31.0996 35.0386 35.0388
k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
9.7745 9.7746 10.3376 10.3377 11.2741 11.2742 11.9059 11.9061
12.7614 12.7616 15.5349 15.5350 21.6032 21.6034 27.6767 27.6769
31.3028 31.3030 35.1344 35.1346
9.7744 9.7745 10.3375 10.3376 11.2740 11.2741 11.9057 11.9059
12.7612 12.7614 15.5349 15.5349 21.6032 21.6034 27.6767 27.6769
31.3027 31.3030 35.1343 35.1346
k = 0.6250-0.1250 0.6250 ( 162 PWs) bands (ev):
10.0266 10.0267 10.5351 10.5352 11.0779 11.0780 11.8011 11.8013
12.5184 12.5187 16.7785 16.7786 20.0962 20.0963 26.0440 26.0442
32.9726 32.9728 35.8430 35.8432
10.0265 10.0266 10.5350 10.5351 11.0778 11.0779 11.8009 11.8011
12.5183 12.5185 16.7784 16.7785 20.0961 20.0963 26.0440 26.0442
32.9725 32.9728 35.8429 35.8432
k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
9.6307 9.6308 10.6872 10.6873 10.9045 10.9046 11.7540 11.7541
12.1038 12.1040 14.2126 14.2127 24.5990 24.5992 26.0268 26.0270
9.6306 9.6308 10.6870 10.6872 10.9044 10.9045 11.7538 11.7540
12.1036 12.1038 14.2125 14.2126 24.5989 24.5992 26.0268 26.0270
35.9002 35.9005 37.3884 37.3887
k = 0.0000 0.7500 0.0000 ( 162 PWs) bands (ev):
9.2120 9.2120 9.9263 9.9265 12.5654 12.5654 12.5656 12.5656
12.6092 12.6094 13.2902 13.2903 26.4728 26.4730 29.3005 29.3005
29.3007 29.3008 33.3098 33.3098
9.2119 9.2119 9.9262 9.9263 12.5652 12.5652 12.5655 12.5655
12.6090 12.6093 13.2901 13.2903 26.4728 26.4730 29.3004 29.3004
29.3007 29.3008 33.3097 33.3098
k = 0.8750-0.1250 0.8750 ( 164 PWs) bands (ev):
9.4578 9.4579 9.8808 9.8810 12.2124 12.2126 12.4816 12.4818
12.8066 12.8069 15.9158 15.9160 23.7248 23.7250 25.2535 25.2538
29.0137 29.0140 34.1905 34.1908
9.4577 9.4577 9.8807 9.8808 12.2123 12.2124 12.4814 12.4817
12.8065 12.8067 15.9158 15.9160 23.7248 23.7249 25.2535 25.2538
29.0137 29.0140 34.1905 34.1907
k = 0.7500 0.0000 0.7500 ( 168 PWs) bands (ev):
9.8694 9.8695 10.1179 10.1180 11.5175 11.5176 12.2493 12.2495
12.6611 12.6613 19.0084 19.0086 20.5171 20.5172 22.9161 22.9162
9.8693 9.8694 10.1178 10.1179 11.5173 11.5175 12.2491 12.2493
12.6609 12.6612 19.0084 19.0086 20.5170 20.5172 22.9160 22.9162
30.3253 30.3256 34.7847 34.7849
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
9.2663 9.2664 9.7174 9.7175 12.6979 12.6981 12.8724 12.8724
12.8727 12.8727 16.0646 16.0649 22.1124 22.1125 28.1802 28.1802
28.1804 28.1805 32.9254 32.9255
9.2662 9.2663 9.7172 9.7174 12.6977 12.6979 12.8722 12.8722
12.8725 12.8725 16.0645 16.0649 22.1124 22.1125 28.1801 28.1801
28.1805 28.1805 32.9253 32.9255
k =-0.2500 0.5000 0.0000 ( 156 PWs) bands (ev):
8.3852 8.3854 10.5347 10.5349 11.2129 11.2131 11.9400 11.9402
11.9928 11.9929 12.8711 12.8713 28.3805 28.3808 29.1688 29.1690
34.7038 34.7041 39.7257 39.7260
8.3852 8.3854 10.5346 10.5347 11.2128 11.2129 11.9398 11.9401
11.9926 11.9928 12.8710 12.8712 28.3805 28.3807 29.1687 29.1690
34.7038 34.7041 39.7256 39.7260
k = 0.6250-0.3750 0.8750 ( 161 PWs) bands (ev):
9.6578 9.6578 10.6139 10.6140 10.9354 10.9355 11.8103 11.8105
12.4706 12.4708 14.3858 14.3858 22.9179 22.9181 28.5930 28.5932
31.6521 31.6523 39.6665 39.6668
9.6577 9.6578 10.6138 10.6139 10.9352 10.9354 11.8101 11.8103
12.4704 12.4707 14.3857 14.3857 22.9179 22.9181 28.5930 28.5932
31.6520 31.6523 39.6664 39.6668
k = 0.5000-0.2500 0.7500 ( 164 PWs) bands (ev):
9.8979 9.8980 10.5969 10.5970 11.1688 11.1689 11.6981 11.6983
12.6588 12.6591 16.6937 16.6938 19.1461 19.1461 29.3162 29.3164
9.8978 9.8979 10.5968 10.5969 11.1687 11.1688 11.6980 11.6982
12.6587 12.6589 16.6937 16.6938 19.1460 19.1461 29.3161 29.3164
29.7926 29.7929 39.3674 39.3677
k = 0.7500-0.2500 1.0000 ( 166 PWs) bands (ev):
9.6208 9.6208 10.1243 10.1245 11.4259 11.4260 12.4035 12.4037
12.5615 12.5618 14.7946 14.7946 25.8724 25.8726 26.6523 26.6525
27.2681 27.2683 37.9003 37.9006
9.6207 9.6208 10.1242 10.1243 11.4258 11.4259 12.4033 12.4035
12.5614 12.5616 14.7945 14.7946 25.8723 25.8726 26.6522 26.6524
27.2680 27.2683 37.9003 37.9006
k = 0.6250-0.1250 0.8750 ( 161 PWs) bands (ev):
10.0013 10.0014 10.2742 10.2743 11.1337 11.1338 12.1353 12.1355
12.7448 12.7450 18.0204 18.0206 21.2279 21.2281 24.7963 24.7964
27.1035 27.1037 39.0197 39.0199
10.0012 10.0013 10.2741 10.2742 11.1336 11.1337 12.1351 12.1353
12.7446 12.7449 18.0204 18.0205 21.2278 21.2280 24.7962 24.7964
27.1034 27.1037 39.0197 39.0199
k = 0.5000 0.0000 0.7500 ( 158 PWs) bands (ev):
10.2802 10.2803 10.4651 10.4652 10.7108 10.7109 12.0140 12.0142
12.5656 12.5659 17.1297 17.1298 21.9674 21.9676 24.2091 24.2093
28.8760 28.8763 40.2137 40.2141
10.2801 10.2802 10.4650 10.4651 10.7107 10.7108 12.0139 12.0141
12.5655 12.5657 17.1297 17.1298 21.9674 21.9676 24.2090 24.2092
28.8760 28.8762 40.2137 40.2141
k =-0.2500-1.0000 0.0000 ( 164 PWs) bands (ev):
9.6013 9.6013 9.9545 9.9546 11.8942 11.8943 12.4340 12.4342
12.8726 12.8729 17.7252 17.7254 22.3943 22.3944 24.9311 24.9313
26.0253 26.0255 37.2966 37.2969
9.6012 9.6012 9.9544 9.9545 11.8940 11.8942 12.4339 12.4341
12.8725 12.8727 17.7251 17.7254 22.3942 22.3943 24.9311 24.9313
26.0252 26.0255 37.2966 37.2968
k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
10.0371 10.0372 10.6874 10.6874 10.6875 10.6875 12.0685 12.0687
12.8731 12.8733 20.9537 20.9537 20.9539 20.9539 23.1357 23.1358
24.0564 24.0566 44.6544 44.6550
10.0370 10.0371 10.6872 10.6872 10.6874 10.6874 12.0683 12.0685
12.8729 12.8732 20.9536 20.9536 20.9538 20.9538 23.1356 23.1358
24.0563 24.0565 44.6544 44.6550
k = 0.2500 0.0000 0.0000 ( 165 PWs) bands (ev):
5.7621 5.7624 10.9833 10.9835 11.4055 11.4055 11.4057 11.4057
11.9010 11.9012 12.1878 12.1880 36.7469 36.7470 36.7472 36.7472
36.7679 36.7682 38.6743 38.6744
5.7621 5.7624 10.9832 10.9834 11.4053 11.4053 11.4056 11.4056
11.9008 11.9010 12.1876 12.1878 36.7469 36.7470 36.7472 36.7472
36.7679 36.7682 38.6741 38.6744
k = 0.3750-0.1250 0.1250 ( 160 PWs) bands (ev):
7.0147 7.0150 10.7596 10.7597 11.4427 11.4429 11.5637 11.5639
11.9844 11.9846 12.3199 12.3202 30.0800 30.0802 34.8371 34.8373
36.4463 36.4466 38.9427 38.9428
7.0146 7.0150 10.7594 10.7596 11.4425 11.4427 11.5635 11.5638
11.9842 11.9844 12.3198 12.3200 30.0799 30.0802 34.8370 34.8373
36.4463 36.4466 38.9427 38.9429
k = 0.5000-0.2500 0.2500 ( 158 PWs) bands (ev):
8.7316 8.7318 10.8362 10.8363 11.1915 11.1917 11.5000 11.5002
12.6053 12.6056 12.8159 12.8161 23.9455 23.9457 34.0874 34.0876
8.7316 8.7318 10.8361 10.8362 11.1914 11.1916 11.4999 11.5001
12.6052 12.6054 12.8158 12.8159 23.9455 23.9457 34.0874 34.0876
34.9386 34.9389 36.6385 36.6387
k =-0.3750 0.6250-0.6250 ( 163 PWs) bands (ev):
9.3906 9.3906 10.9736 10.9737 11.3809 11.3811 11.6287 11.6287
12.7296 12.7299 14.6439 14.6440 19.3259 19.3260 32.8149 32.8151
34.6304 34.6306 36.4066 36.4069
9.3905 9.3905 10.9735 10.9736 11.3807 11.3809 11.6286 11.6286
12.7295 12.7297 14.6438 14.6439 19.3258 19.3259 32.8149 32.8151
34.6303 34.6306 36.4066 36.4069
k =-0.2500 0.5000-0.5000 ( 161 PWs) bands (ev):
9.3183 9.3183 11.0471 11.0473 11.3801 11.3803 11.4902 11.4902
12.4963 12.4966 14.0609 14.0609 20.5873 20.5875 31.5903 31.5905
9.3182 9.3182 11.0470 11.0472 11.3799 11.3801 11.4901 11.4901
12.4962 12.4964 14.0608 14.0608 20.5873 20.5874 31.5902 31.5905
36.5330 36.5333 37.3113 37.3116
k =-0.1250 0.3750-0.3750 ( 159 PWs) bands (ev):
8.2149 8.2151 10.8168 10.8169 11.2665 11.2667 11.5183 11.5185
12.0429 12.0431 12.8334 12.8336 25.8889 25.8891 31.4964 31.4966
39.3196 39.3198 39.7103 39.7105
8.2149 8.2151 10.8167 10.8168 11.2664 11.2666 11.5182 11.5183
12.0427 12.0429 12.8332 12.8335 25.8888 25.8890 31.4964 31.4966
39.3195 39.3198 39.7103 39.7105
k = 0.0000 0.2500-0.2500 ( 160 PWs) bands (ev):
6.4957 6.4960 10.9089 10.9091 11.4026 11.4028 11.4848 11.4850
11.8809 11.8811 12.2903 12.2905 32.0430 32.0433 32.7836 32.7838
41.5267 41.5269 42.4819 42.4824
6.4956 6.4960 10.9088 10.9089 11.4024 11.4026 11.4846 11.4848
11.8808 11.8810 12.2902 12.2904 32.0430 32.0433 32.7835 32.7838
41.5268 41.5269 42.4818 42.4821
k = 0.5000 0.0000 0.0000 ( 165 PWs) bands (ev):
7.7952 7.7954 10.4450 10.4452 11.6427 11.6428 11.9308 11.9308
11.9310 11.9310 12.3970 12.3972 32.3407 32.3407 32.3410 32.3410
33.7610 33.7612 34.5466 34.5467
7.7951 7.7954 10.4449 10.4450 11.6425 11.6427 11.9306 11.9306
11.9308 11.9308 12.3968 12.3970 32.3407 32.3407 32.3410 32.3410
33.7609 33.7612 34.5466 34.5466
k = 0.6250-0.1250 0.1250 ( 162 PWs) bands (ev):
9.0262 9.0264 10.2441 10.2442 11.4599 11.4600 12.0307 12.0310
12.6339 12.6341 12.9946 12.9947 26.9800 26.9803 30.3551 30.3554
9.0262 9.0263 10.2440 10.2441 11.4598 11.4599 12.0306 12.0308
12.6337 12.6340 12.9945 12.9946 26.9800 26.9802 30.3551 30.3553
31.0993 31.0996 35.0386 35.0389
k =-0.2500 0.7500-0.7500 ( 158 PWs) bands (ev):
9.7745 9.7746 10.3376 10.3377 11.2741 11.2743 11.9059 11.9061
12.7614 12.7616 15.5349 15.5350 21.6032 21.6034 27.6767 27.6769
31.3028 31.3030 35.1344 35.1346
9.7744 9.7745 10.3375 10.3376 11.2740 11.2741 11.9057 11.9059
12.7612 12.7614 15.5349 15.5349 21.6032 21.6034 27.6767 27.6769
31.3028 31.3030 35.1343 35.1346
k =-0.1250 0.6250-0.6250 ( 162 PWs) bands (ev):
10.0266 10.0267 10.5351 10.5352 11.0779 11.0780 11.8011 11.8013
12.5184 12.5187 16.7785 16.7786 20.0962 20.0963 26.0440 26.0442
32.9726 32.9728 35.8430 35.8432
10.0265 10.0266 10.5350 10.5351 11.0778 11.0779 11.8009 11.8011
12.5183 12.5185 16.7784 16.7785 20.0961 20.0963 26.0440 26.0442
32.9725 32.9728 35.8429 35.8432
k = 0.0000 0.5000-0.5000 ( 164 PWs) bands (ev):
9.6307 9.6308 10.6872 10.6873 10.9045 10.9046 11.7540 11.7541
12.1038 12.1040 14.2126 14.2127 24.5990 24.5992 26.0268 26.0270
9.6306 9.6308 10.6870 10.6872 10.9044 10.9045 11.7538 11.7540
12.1036 12.1038 14.2125 14.2126 24.5989 24.5992 26.0268 26.0270
35.9002 35.9005 37.3884 37.3887
k = 0.7500 0.0000 0.0000 ( 162 PWs) bands (ev):
9.2120 9.2120 9.9263 9.9265 12.5654 12.5654 12.5656 12.5656
12.6092 12.6094 13.2902 13.2903 26.4728 26.4730 29.3005 29.3005
9.2119 9.2119 9.9262 9.9263 12.5652 12.5652 12.5655 12.5655
12.6090 12.6093 13.2901 13.2903 26.4728 26.4730 29.3005 29.3005
29.3008 29.3008 33.3096 33.3102
k =-0.1250 0.8750-0.8750 ( 164 PWs) bands (ev):
9.4578 9.4579 9.8808 9.8810 12.2124 12.2126 12.4816 12.4818
12.8066 12.8069 15.9158 15.9160 23.7248 23.7250 25.2535 25.2538
29.0137 29.0140 34.1906 34.1908
9.4577 9.4577 9.8807 9.8808 12.2123 12.2124 12.4814 12.4817
12.8065 12.8067 15.9158 15.9160 23.7248 23.7249 25.2535 25.2538
29.0137 29.0140 34.1905 34.1908
k = 0.0000 0.7500-0.7500 ( 168 PWs) bands (ev):
9.8694 9.8695 10.1179 10.1180 11.5175 11.5176 12.2493 12.2495
12.6611 12.6613 19.0084 19.0086 20.5171 20.5172 22.9161 22.9162
9.8693 9.8694 10.1178 10.1179 11.5173 11.5175 12.2491 12.2493
12.6609 12.6612 19.0084 19.0086 20.5170 20.5172 22.9160 22.9162
30.3253 30.3256 34.7847 34.7849
k =-1.0000 0.0000 0.0000 ( 150 PWs) bands (ev):
9.2663 9.2664 9.7174 9.7175 12.6979 12.6981 12.8724 12.8724
12.8727 12.8727 16.0646 16.0649 22.1124 22.1125 28.1802 28.1802
28.1804 28.1804 32.9253 32.9255
9.2662 9.2663 9.7172 9.7174 12.6977 12.6979 12.8722 12.8722
12.8725 12.8725 16.0645 16.0649 22.1124 22.1125 28.1801 28.1801
28.1804 28.1805 32.9253 32.9255
k = 0.5000-0.2500 0.0000 ( 156 PWs) bands (ev):
8.3852 8.3854 10.5347 10.5349 11.2129 11.2131 11.9400 11.9402
11.9928 11.9929 12.8711 12.8713 28.3805 28.3808 29.1688 29.1690
34.7039 34.7041 39.7260 39.7261
8.3852 8.3854 10.5346 10.5347 11.2128 11.2129 11.9398 11.9401
11.9926 11.9928 12.8710 12.8712 28.3805 28.3807 29.1687 29.1690
34.7038 34.7041 39.7259 39.7261
k = 0.0000-0.5000-0.2500 ( 156 PWs) bands (ev):
8.3852 8.3854 10.5347 10.5349 11.2129 11.2131 11.9400 11.9402
11.9928 11.9929 12.8711 12.8713 28.3805 28.3808 29.1688 29.1690
34.7039 34.7041 39.7256 39.7260
8.3852 8.3854 10.5346 10.5347 11.2128 11.2129 11.9398 11.9401
11.9926 11.9928 12.8710 12.8712 28.3805 28.3807 29.1687 29.1690
34.7038 34.7041 39.7256 39.7260
k =-0.3750 0.6250-0.8750 ( 161 PWs) bands (ev):
9.6578 9.6578 10.6139 10.6140 10.9354 10.9355 11.8103 11.8105
12.4706 12.4708 14.3858 14.3858 22.9179 22.9181 28.5930 28.5932
31.6521 31.6523 39.6666 39.6668
9.6577 9.6578 10.6138 10.6139 10.9352 10.9354 11.8101 11.8103
12.4704 12.4707 14.3857 14.3857 22.9179 22.9181 28.5930 28.5932
31.6521 31.6523 39.6666 39.6667
k = 0.8750 0.3750 0.6250 ( 161 PWs) bands (ev):
9.6578 9.6578 10.6139 10.6140 10.9354 10.9355 11.8103 11.8105
12.4706 12.4708 14.3858 14.3858 22.9179 22.9181 28.5930 28.5932
31.6521 31.6523 39.6665 39.6667
9.6577 9.6578 10.6138 10.6139 10.9352 10.9354 11.8101 11.8103
12.4704 12.4707 14.3857 14.3857 22.9179 22.9181 28.5930 28.5932
31.6520 31.6523 39.6664 39.6667
k =-0.2500 0.5000-0.7500 ( 164 PWs) bands (ev):
9.8979 9.8980 10.5969 10.5970 11.1688 11.1689 11.6981 11.6983
12.6588 12.6591 16.6937 16.6938 19.1461 19.1461 29.3162 29.3164
9.8978 9.8979 10.5968 10.5969 11.1687 11.1688 11.6980 11.6982
12.6587 12.6589 16.6937 16.6938 19.1460 19.1461 29.3161 29.3164
29.7926 29.7929 39.3674 39.3678
k =-0.2500 0.7500-1.0000 ( 166 PWs) bands (ev):
9.6208 9.6208 10.1243 10.1245 11.4259 11.4260 12.4035 12.4037
12.5615 12.5618 14.7946 14.7946 25.8724 25.8726 26.6523 26.6525
27.2681 27.2683 37.9003 37.9006
9.6207 9.6208 10.1242 10.1243 11.4258 11.4259 12.4033 12.4035
12.5614 12.5616 14.7945 14.7946 25.8723 25.8726 26.6522 26.6524
27.2680 27.2683 37.9003 37.9006
k = 1.0000 0.2500 0.7500 ( 166 PWs) bands (ev):
9.6208 9.6208 10.1243 10.1245 11.4259 11.4260 12.4035 12.4037
12.5615 12.5618 14.7946 14.7946 25.8724 25.8726 26.6523 26.6525
27.2680 27.2683 37.9003 37.9006
9.6207 9.6208 10.1242 10.1243 11.4258 11.4259 12.4033 12.4035
12.5614 12.5616 14.7945 14.7946 25.8723 25.8726 26.6522 26.6524
27.2680 27.2683 37.9003 37.9005
k =-0.1250 0.6250-0.8750 ( 161 PWs) bands (ev):
10.0013 10.0014 10.2742 10.2743 11.1337 11.1338 12.1353 12.1355
12.7448 12.7450 18.0204 18.0206 21.2279 21.2281 24.7963 24.7964
27.1035 27.1037 39.0197 39.0199
10.0012 10.0013 10.2741 10.2742 11.1336 11.1337 12.1351 12.1353
12.7446 12.7449 18.0204 18.0205 21.2278 21.2280 24.7962 24.7964
27.1034 27.1037 39.0196 39.0199
k = 0.8750 0.1250 0.6250 ( 161 PWs) bands (ev):
10.0013 10.0014 10.2742 10.2743 11.1337 11.1338 12.1353 12.1355
12.7448 12.7450 18.0204 18.0206 21.2279 21.2281 24.7963 24.7964
27.1035 27.1037 39.0197 39.0199
10.0012 10.0013 10.2741 10.2742 11.1336 11.1337 12.1351 12.1353
12.7446 12.7449 18.0204 18.0205 21.2278 21.2280 24.7962 24.7964
27.1034 27.1037 39.0197 39.0199
k = 0.0000 0.5000-0.7500 ( 158 PWs) bands (ev):
10.2802 10.2803 10.4651 10.4652 10.7108 10.7109 12.0140 12.0142
12.5657 12.5659 17.1297 17.1298 21.9674 21.9676 24.2091 24.2093
28.8760 28.8763 40.2138 40.2140
10.2801 10.2802 10.4650 10.4651 10.7107 10.7108 12.0139 12.0141
12.5655 12.5657 17.1297 17.1298 21.9674 21.9676 24.2090 24.2092
28.8760 28.8762 40.2138 40.2140
k = 0.7500 0.0000 0.5000 ( 158 PWs) bands (ev):
10.2802 10.2803 10.4651 10.4652 10.7108 10.7109 12.0140 12.0142
12.5657 12.5659 17.1298 17.1298 21.9674 21.9676 24.2091 24.2093
28.8760 28.8763 40.2137 40.2140
10.2801 10.2802 10.4650 10.4651 10.7107 10.7108 12.0139 12.0141
12.5655 12.5657 17.1297 17.1298 21.9674 21.9676 24.2090 24.2092
28.8760 28.8762 40.2137 40.2140
k =-1.0000-0.2500 0.0000 ( 164 PWs) bands (ev):
9.6013 9.6013 9.9545 9.9546 11.8942 11.8943 12.4340 12.4342
12.8726 12.8729 17.7252 17.7254 22.3943 22.3944 24.9311 24.9313
26.0253 26.0255 37.2966 37.2969
9.6012 9.6012 9.9544 9.9545 11.8940 11.8942 12.4339 12.4341
12.8725 12.8727 17.7251 17.7254 22.3942 22.3943 24.9311 24.9313
26.0252 26.0255 37.2965 37.2969
k = 0.0000 1.0000-0.2500 ( 164 PWs) bands (ev):
9.6013 9.6013 9.9545 9.9546 11.8942 11.8943 12.4340 12.4342
12.8726 12.8729 17.7252 17.7254 22.3943 22.3944 24.9311 24.9313
26.0253 26.0255 37.2966 37.2969
9.6012 9.6012 9.9544 9.9545 11.8940 11.8942 12.4339 12.4341
12.8725 12.8727 17.7251 17.7254 22.3942 22.3943 24.9311 24.9313
26.0252 26.0255 37.2965 37.2969
k =-1.0000-0.5000 0.0000 ( 156 PWs) bands (ev):
10.0371 10.0372 10.6874 10.6874 10.6875 10.6875 12.0685 12.0687
12.8731 12.8733 20.9537 20.9537 20.9539 20.9539 23.1357 23.1358
24.0564 24.0566 44.6545 44.6546
10.0370 10.0371 10.6872 10.6872 10.6874 10.6874 12.0683 12.0685
12.8729 12.8732 20.9536 20.9536 20.9538 20.9538 23.1356 23.1358
24.0563 24.0565 44.6545 44.6546
the Fermi energy is 14.4914 ev
! total energy = -87.84038897 Ry
! total energy = -87.84038898 Ry
Harris-Foulkes estimate = -87.84038898 Ry
estimated scf accuracy < 9.3E-09 Ry
estimated scf accuracy < 4.3E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -10.24893208 Ry
hartree contribution = 18.89857531 Ry
xc contribution = -14.05775210 Ry
one-electron contribution = -10.24908286 Ry
hartree contribution = 18.89876462 Ry
xc contribution = -14.05779073 Ry
ewald contribution = -82.43214130 Ry
smearing contrib. (-TS) = -0.00013879 Ry
smearing contrib. (-TS) = -0.00013870 Ry
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
@ -723,43 +724,43 @@
Writing output data file cu.save
PWSCF : 1m46.19s CPU time, 1m52.06s wall time
PWSCF : 1m31.50s CPU time, 1m39.87s wall time
init_run : 3.52s CPU
electrons : 102.44s CPU
init_run : 3.47s CPU
electrons : 87.84s CPU
electrons : 102.44s CPU
c_bands : 84.78s CPU ( 9 calls, 9.420 s avg)
sum_band : 16.09s CPU ( 9 calls, 1.788 s avg)
v_of_rho : 0.15s CPU ( 10 calls, 0.015 s avg)
v_h : 0.03s CPU ( 10 calls, 0.003 s avg)
v_xc : 0.12s CPU ( 10 calls, 0.012 s avg)
newd : 0.88s CPU ( 10 calls, 0.088 s avg)
mix_rho : 0.01s CPU ( 9 calls, 0.001 s avg)
electrons : 87.84s CPU
c_bands : 72.16s CPU ( 9 calls, 8.018 s avg)
sum_band : 14.11s CPU ( 9 calls, 1.568 s avg)
v_of_rho : 0.20s CPU ( 10 calls, 0.020 s avg)
v_h : 0.04s CPU ( 10 calls, 0.004 s avg)
v_xc : 0.16s CPU ( 10 calls, 0.016 s avg)
newd : 0.86s CPU ( 10 calls, 0.086 s avg)
mix_rho : 0.02s CPU ( 9 calls, 0.002 s avg)
c_bands : 84.78s CPU ( 9 calls, 9.420 s avg)
init_us_2 : 0.16s CPU ( 1121 calls, 0.000 s avg)
ccgdiagg : 65.44s CPU ( 531 calls, 0.123 s avg)
c_bands : 72.16s CPU ( 9 calls, 8.018 s avg)
init_us_2 : 0.31s CPU ( 1121 calls, 0.000 s avg)
ccgdiagg : 53.26s CPU ( 531 calls, 0.100 s avg)
sum_band : 16.09s CPU ( 9 calls, 1.788 s avg)
becsum : 0.11s CPU ( 531 calls, 0.000 s avg)
addusdens : 1.08s CPU ( 9 calls, 0.120 s avg)
sum_band : 14.11s CPU ( 9 calls, 1.568 s avg)
becsum : 0.15s CPU ( 531 calls, 0.000 s avg)
addusdens : 1.01s CPU ( 9 calls, 0.112 s avg)
wfcrot1 : 21.51s CPU ( 531 calls, 0.041 s avg)
h_1psi : 78.51s CPU ( 38109 calls, 0.002 s avg)
s_1psi : 2.13s CPU ( 27489 calls, 0.000 s avg)
wfcrot1 : 21.00s CPU ( 531 calls, 0.040 s avg)
h_1psi : 66.10s CPU ( 38070 calls, 0.002 s avg)
s_1psi : 2.02s CPU ( 27450 calls, 0.000 s avg)
h_1psi : 78.51s CPU ( 38109 calls, 0.002 s avg)
init : 1.69s CPU ( 38109 calls, 0.000 s avg)
firstfft : 40.32s CPU ( 38109 calls, 0.001 s avg)
secondfft : 25.37s CPU ( 38109 calls, 0.001 s avg)
add_vuspsi : 3.55s CPU ( 38109 calls, 0.000 s avg)
h_1psi : 66.10s CPU ( 38070 calls, 0.002 s avg)
init : 1.22s CPU ( 38070 calls, 0.000 s avg)
firstfft : 34.58s CPU ( 38070 calls, 0.001 s avg)
secondfft : 20.61s CPU ( 38070 calls, 0.001 s avg)
add_vuspsi : 2.98s CPU ( 38070 calls, 0.000 s avg)
General routines
ccalbec : 2.97s CPU ( 66129 calls, 0.000 s avg)
cft3 : 0.86s CPU ( 239 calls, 0.004 s avg)
cft3s : 54.12s CPU ( 173752 calls, 0.000 s avg)
interpolate : 0.31s CPU ( 76 calls, 0.004 s avg)
davcio : 0.03s CPU ( 1652 calls, 0.000 s avg)
ccalbec : 2.20s CPU ( 66051 calls, 0.000 s avg)
cft3 : 0.65s CPU ( 239 calls, 0.003 s avg)
cft3s : 43.86s CPU ( 173596 calls, 0.000 s avg)
interpolate : 0.28s CPU ( 76 calls, 0.004 s avg)
davcio : 0.05s CPU ( 1652 calls, 0.000 s avg)

149
examples/example13/reference/cu.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Feb2007 at 3:12:56
Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3:23:47
Ultrasoft (Vanderbilt) Pseudopotentials
@ -42,10 +42,9 @@
b(3) = ( -1.000000 1.000000 -1.000000 )
PSEUDO 1 is Cu (US) zval = 11.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 899 points
The pseudopotential has 3 beta functions with:
PseudoPot. # 1 for Cu read from file Cu.pz-d-rrkjus.UPF
Pseudo is Ultrasoft, Zval = 11.0
Using radial grid of 899 points, 3 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 1
@ -145,7 +144,9 @@
==============================================================================
Starting wfc are atomic + 8 random wfc
total cpu time spent up to now is 3.52 secs
total cpu time spent up to now is 3.66 secs
per-process dynamical memory: 5.9 Mb
Self-consistent Calculation
@ -162,11 +163,11 @@
==============================================================================
total cpu time spent up to now is 15.47 secs
total cpu time spent up to now is 16.04 secs
total energy = -87.34572313 Ry
total energy = -87.34572308 Ry
Harris-Foulkes estimate = -87.48172849 Ry
estimated scf accuracy < 0.86920645 Ry
estimated scf accuracy < 0.86920639 Ry
total magnetization = 1.18 0.00 0.00 Bohr mag/cell
absolute magnetization = 1.35 Bohr mag/cell
@ -184,11 +185,11 @@
==============================================================================
total cpu time spent up to now is 22.77 secs
total cpu time spent up to now is 23.43 secs
total energy = -87.71580212 Ry
Harris-Foulkes estimate = -87.94173000 Ry
estimated scf accuracy < 0.77424678 Ry
total energy = -87.71580213 Ry
Harris-Foulkes estimate = -87.94173003 Ry
estimated scf accuracy < 0.77424675 Ry
total magnetization = 0.15 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.22 Bohr mag/cell
@ -202,17 +203,17 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.858987
magnetization : -0.072059 0.000000 0.000000
magnetization : -0.072060 0.000000 0.000000
magnetization/charge: -0.007309 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.072059 90.000000 -180.000000
polar coord.: r, theta, phi [deg] : 0.072060 90.000000 180.000000
==============================================================================
total cpu time spent up to now is 29.20 secs
total cpu time spent up to now is 30.04 secs
total energy = -87.82273580 Ry
Harris-Foulkes estimate = -87.79539673 Ry
estimated scf accuracy < 0.06710849 Ry
total energy = -87.82273579 Ry
Harris-Foulkes estimate = -87.79539675 Ry
estimated scf accuracy < 0.06710848 Ry
total magnetization = 0.22 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.31 Bohr mag/cell
@ -228,15 +229,15 @@
charge : 9.811405
magnetization : -0.112178 0.000000 0.000000
magnetization/charge: -0.011433 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.112178 90.000000 -180.000000
polar coord.: r, theta, phi [deg] : 0.112178 90.000000 180.000000
==============================================================================
total cpu time spent up to now is 36.46 secs
total cpu time spent up to now is 37.58 secs
total energy = -87.83586083 Ry
Harris-Foulkes estimate = -87.84567914 Ry
estimated scf accuracy < 0.01986970 Ry
total energy = -87.83586081 Ry
Harris-Foulkes estimate = -87.84567915 Ry
estimated scf accuracy < 0.01986974 Ry
total magnetization = -0.03 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
@ -248,17 +249,17 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.812740
magnetization : 0.014852 0.000000 0.000000
magnetization : 0.014853 0.000000 0.000000
magnetization/charge: 0.001514 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.014852 90.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.014853 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 42.96 secs
total cpu time spent up to now is 44.23 secs
total energy = -87.84026464 Ry
Harris-Foulkes estimate = -87.84018624 Ry
estimated scf accuracy < 0.00018781 Ry
estimated scf accuracy < 0.00018782 Ry
total magnetization = -0.03 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
@ -276,7 +277,7 @@
==============================================================================
total cpu time spent up to now is 49.86 secs
total cpu time spent up to now is 51.67 secs
total energy = -87.84038531 Ry
Harris-Foulkes estimate = -87.84037685 Ry
@ -293,12 +294,12 @@
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.813846
magnetization : -0.000407 0.000000 0.000000
magnetization/charge: -0.000041 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000407 90.000000 -180.000000
magnetization/charge: -0.000042 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000407 90.000000 180.000000
==============================================================================
total cpu time spent up to now is 56.33 secs
total cpu time spent up to now is 58.36 secs
total energy = -87.84038823 Ry
Harris-Foulkes estimate = -87.84038779 Ry
@ -320,7 +321,7 @@
==============================================================================
total cpu time spent up to now is 63.40 secs
total cpu time spent up to now is 65.64 secs
End of self-consistent calculation
@ -682,13 +683,13 @@
! total energy = -87.84038898 Ry
Harris-Foulkes estimate = -87.84038896 Ry
estimated scf accuracy < 3.9E-09 Ry
estimated scf accuracy < 4.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -10.24919402 Ry
hartree contribution = 18.89890327 Ry
xc contribution = -14.05781835 Ry
one-electron contribution = -10.24919377 Ry
hartree contribution = 18.89890295 Ry
xc contribution = -14.05781829 Ry
ewald contribution = -82.43214130 Ry
smearing contrib. (-TS) = -0.00013857 Ry
@ -699,49 +700,49 @@
Writing output data file cu.save
PWSCF : 1m 3.61s CPU time, 1m11.08s wall time
PWSCF : 1m 5.81s CPU time, 1m14.30s wall time
init_run : 3.48s CPU
electrons : 59.88s CPU
init_run : 3.63s CPU
electrons : 61.98s CPU
electrons : 59.88s CPU
c_bands : 45.70s CPU ( 8 calls, 5.712 s avg)
sum_band : 12.87s CPU ( 8 calls, 1.609 s avg)
v_of_rho : 0.18s CPU ( 9 calls, 0.020 s avg)
v_h : 0.04s CPU ( 9 calls, 0.004 s avg)
v_xc : 0.14s CPU ( 9 calls, 0.016 s avg)
newd : 0.78s CPU ( 9 calls, 0.087 s avg)
mix_rho : 0.02s CPU ( 8 calls, 0.002 s avg)
electrons : 61.98s CPU
c_bands : 47.16s CPU ( 8 calls, 5.895 s avg)
sum_band : 13.51s CPU ( 8 calls, 1.689 s avg)
v_of_rho : 0.16s CPU ( 9 calls, 0.018 s avg)
v_h : 0.03s CPU ( 9 calls, 0.003 s avg)
v_xc : 0.13s CPU ( 9 calls, 0.014 s avg)
newd : 0.73s CPU ( 9 calls, 0.081 s avg)
mix_rho : 0.03s CPU ( 8 calls, 0.004 s avg)
c_bands : 45.70s CPU ( 8 calls, 5.712 s avg)
init_us_2 : 0.34s CPU ( 1003 calls, 0.000 s avg)
cegterg : 45.20s CPU ( 472 calls, 0.096 s avg)
c_bands : 47.16s CPU ( 8 calls, 5.895 s avg)
init_us_2 : 0.22s CPU ( 1003 calls, 0.000 s avg)
cegterg : 46.73s CPU ( 472 calls, 0.099 s avg)
sum_band : 12.87s CPU ( 8 calls, 1.609 s avg)
becsum : 0.02s CPU ( 472 calls, 0.000 s avg)
addusdens : 0.94s CPU ( 8 calls, 0.117 s avg)
sum_band : 13.51s CPU ( 8 calls, 1.689 s avg)
becsum : 0.17s CPU ( 472 calls, 0.000 s avg)
addusdens : 0.93s CPU ( 8 calls, 0.116 s avg)
wfcrot : 2.21s CPU ( 59 calls, 0.037 s avg)
cegterg : 45.20s CPU ( 472 calls, 0.096 s avg)
h_psi : 38.02s CPU ( 1552 calls, 0.024 s avg)
g_psi : 0.18s CPU ( 1021 calls, 0.000 s avg)
overlap : 1.20s CPU ( 1021 calls, 0.001 s avg)
diaghg : 4.46s CPU ( 1493 calls, 0.003 s avg)
update : 0.99s CPU ( 1021 calls, 0.001 s avg)
last : 0.55s CPU ( 474 calls, 0.001 s avg)
wfcrot : 2.41s CPU ( 59 calls, 0.041 s avg)
cegterg : 46.73s CPU ( 472 calls, 0.099 s avg)
h_psi : 37.40s CPU ( 1552 calls, 0.024 s avg)
g_psi : 0.27s CPU ( 1021 calls, 0.000 s avg)
overlap : 2.15s CPU ( 1021 calls, 0.002 s avg)
diaghg : 4.68s CPU ( 1493 calls, 0.003 s avg)
update : 1.29s CPU ( 1021 calls, 0.001 s avg)
last : 0.95s CPU ( 474 calls, 0.002 s avg)
h_psi : 38.02s CPU ( 1552 calls, 0.024 s avg)
init : 0.44s CPU ( 1552 calls, 0.000 s avg)
firstfft : 21.53s CPU ( 23007 calls, 0.001 s avg)
secondfft : 12.14s CPU ( 23007 calls, 0.001 s avg)
add_vuspsi : 0.68s CPU ( 1552 calls, 0.000 s avg)
s_psi : 0.73s CPU ( 1552 calls, 0.000 s avg)
h_psi : 37.40s CPU ( 1552 calls, 0.024 s avg)
init : 0.61s CPU ( 1552 calls, 0.000 s avg)
firstfft : 21.80s CPU ( 23007 calls, 0.001 s avg)
secondfft : 11.39s CPU ( 23007 calls, 0.000 s avg)
add_vuspsi : 0.76s CPU ( 1552 calls, 0.000 s avg)
s_psi : 0.92s CPU ( 1552 calls, 0.001 s avg)
General routines
ccalbec : 0.54s CPU ( 2024 calls, 0.000 s avg)
cft3 : 0.66s CPU ( 214 calls, 0.003 s avg)
cft3s : 27.31s CPU ( 110976 calls, 0.000 s avg)
interpolate : 0.25s CPU ( 68 calls, 0.004 s avg)
davcio : 0.03s CPU ( 1475 calls, 0.000 s avg)
ccalbec : 0.76s CPU ( 2024 calls, 0.000 s avg)
cft3 : 0.68s CPU ( 214 calls, 0.003 s avg)
cft3s : 27.91s CPU ( 110976 calls, 0.000 s avg)
interpolate : 0.32s CPU ( 68 calls, 0.005 s avg)
davcio : 0.00s CPU ( 1475 calls, 0.000 s avg)

391
examples/example13/reference/fe.angl.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Feb2007 at 3: 9:27
Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3:20:48
Ultrasoft (Vanderbilt) Pseudopotentials
@ -42,10 +42,9 @@
b(3) = ( 0.000000 -1.000000 1.000000 )
PSEUDO 1 is Fe (US) zval = 8.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 957 points
The pseudopotential has 6 beta functions with:
PseudoPot. # 1 for Fe read from file Fe.pz-nd-rrkjus.UPF
Pseudo is Ultrasoft + core correction, Zval = 8.0
Using radial grid of 957 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
@ -115,7 +114,9 @@
==============================================================================
Starting wfc are atomic + 4 random wfc
total cpu time spent up to now is 1.78 secs
total cpu time spent up to now is 1.81 secs
per-process dynamical memory: 4.7 Mb
Self-consistent Calculation
@ -134,11 +135,11 @@
==============================================================================
total cpu time spent up to now is 4.36 secs
total cpu time spent up to now is 4.69 secs
total energy = -55.69286462 Ry
total energy = -55.69286459 Ry
Harris-Foulkes estimate = -55.74057525 Ry
estimated scf accuracy < 0.20247348 Ry
estimated scf accuracy < 0.20247342 Ry
total magnetization = 2.96 0.00 0.00 Bohr mag/cell
absolute magnetization = 2.96 Bohr mag/cell
@ -159,11 +160,11 @@
==============================================================================
total cpu time spent up to now is 6.09 secs
total cpu time spent up to now is 6.54 secs
total energy = -55.67993272 Ry
Harris-Foulkes estimate = -55.70225619 Ry
estimated scf accuracy < 0.06305347 Ry
total energy = -55.67993267 Ry
Harris-Foulkes estimate = -55.70225620 Ry
estimated scf accuracy < 0.06305344 Ry
total magnetization = 3.05 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.05 Bohr mag/cell
@ -176,19 +177,19 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.432518
magnetization : 3.033687 0.000000 0.000000
magnetization/charge: 0.471617 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.033687 90.000000 0.000000
charge : 6.432509
magnetization : 3.033669 0.000000 0.000000
magnetization/charge: 0.471615 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.033669 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 7.98 secs
total cpu time spent up to now is 8.60 secs
total energy = -55.69822991 Ry
Harris-Foulkes estimate = -55.69349331 Ry
estimated scf accuracy < 0.00284637 Ry
total energy = -55.69823123 Ry
Harris-Foulkes estimate = -55.69349333 Ry
estimated scf accuracy < 0.00284636 Ry
total magnetization = 3.15 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.15 Bohr mag/cell
@ -201,19 +202,19 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.404826
magnetization : 2.995836 0.000000 0.000000
magnetization/charge: 0.467747 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.995836 90.000000 0.000000
charge : 6.404796
magnetization : 2.995796 0.000000 0.000000
magnetization/charge: 0.467743 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.995796 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 10.37 secs
total cpu time spent up to now is 11.26 secs
total energy = -55.69935740 Ry
Harris-Foulkes estimate = -55.69891635 Ry
estimated scf accuracy < 0.00079422 Ry
total energy = -55.69935679 Ry
Harris-Foulkes estimate = -55.69891819 Ry
estimated scf accuracy < 0.00079430 Ry
total magnetization = 3.12 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.12 Bohr mag/cell
@ -226,19 +227,19 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.413824
magnetization : 3.018131 0.000000 0.000000
magnetization/charge: 0.470566 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.018131 90.000000 0.000000
charge : 6.414111
magnetization : 3.018794 0.000000 0.000000
magnetization/charge: 0.470649 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.018794 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 12.36 secs
total cpu time spent up to now is 13.41 secs
total energy = -55.69964901 Ry
Harris-Foulkes estimate = -55.69965793 Ry
estimated scf accuracy < 0.00005169 Ry
total energy = -55.69964890 Ry
Harris-Foulkes estimate = -55.69965796 Ry
estimated scf accuracy < 0.00005210 Ry
total magnetization = 3.13 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.13 Bohr mag/cell
@ -246,24 +247,24 @@
iteration # 6 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 6.46E-07, avg # of iterations = 3.1
ethr = 6.51E-07, avg # of iterations = 3.1
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.415281
magnetization : 3.027717 0.000000 0.000000
magnetization/charge: 0.471954 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.027717 90.000000 0.000000
charge : 6.415376
magnetization : 3.027672 0.000000 0.000000
magnetization/charge: 0.471940 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.027672 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 14.59 secs
total cpu time spent up to now is 15.92 secs
total energy = -55.69967497 Ry
Harris-Foulkes estimate = -55.69967502 Ry
estimated scf accuracy < 0.00002460 Ry
total energy = -55.69967564 Ry
Harris-Foulkes estimate = -55.69967638 Ry
estimated scf accuracy < 0.00002724 Ry
total magnetization = 3.14 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.14 Bohr mag/cell
@ -271,24 +272,24 @@
iteration # 7 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.08E-07, avg # of iterations = 1.0
ethr = 3.40E-07, avg # of iterations = 1.0
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412217
magnetization : 3.055018 0.000000 0.000000
magnetization/charge: 0.476437 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.055018 90.000000 0.000000
charge : 6.411890
magnetization : 3.057419 0.000000 0.000000
magnetization/charge: 0.476836 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.057419 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 16.27 secs
total cpu time spent up to now is 17.81 secs
total energy = -55.69966614 Ry
Harris-Foulkes estimate = -55.69967716 Ry
estimated scf accuracy < 0.00001389 Ry
total energy = -55.69966283 Ry
Harris-Foulkes estimate = -55.69967769 Ry
estimated scf accuracy < 0.00001533 Ry
total magnetization = 3.15 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.15 Bohr mag/cell
@ -296,24 +297,24 @@
iteration # 8 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.74E-07, avg # of iterations = 2.0
ethr = 1.92E-07, avg # of iterations = 2.0
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412005
magnetization : 3.064160 0.000000 0.000000
magnetization/charge: 0.477879 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.064160 90.000000 0.000000
charge : 6.411951
magnetization : 3.064315 0.000000 0.000000
magnetization/charge: 0.477907 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.064315 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 18.12 secs
total cpu time spent up to now is 19.89 secs
total energy = -55.69968154 Ry
Harris-Foulkes estimate = -55.69968201 Ry
estimated scf accuracy < 0.00000307 Ry
total energy = -55.69968203 Ry
Harris-Foulkes estimate = -55.69968283 Ry
estimated scf accuracy < 0.00000484 Ry
total magnetization = 3.17 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.17 Bohr mag/cell
@ -321,24 +322,24 @@
iteration # 9 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.83E-08, avg # of iterations = 2.1
ethr = 6.05E-08, avg # of iterations = 1.9
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412420
magnetization : 3.062459 0.000000 0.000000
magnetization/charge: 0.477582 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.062459 90.000000 0.000000
charge : 6.412401
magnetization : 3.063014 0.000000 0.000000
magnetization/charge: 0.477670 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063014 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 20.01 secs
total cpu time spent up to now is 21.86 secs
total energy = -55.69968318 Ry
Harris-Foulkes estimate = -55.69968285 Ry
estimated scf accuracy < 0.00000153 Ry
total energy = -55.69968314 Ry
Harris-Foulkes estimate = -55.69968289 Ry
estimated scf accuracy < 0.00000171 Ry
total magnetization = 3.18 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.18 Bohr mag/cell
@ -346,23 +347,23 @@
iteration # 10 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.91E-08, avg # of iterations = 1.2
ethr = 2.13E-08, avg # of iterations = 1.6
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412602
magnetization : 3.062998 0.000000 0.000000
magnetization/charge: 0.477653 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.062998 90.000000 0.000000
charge : 6.412603
magnetization : 3.063032 0.000000 0.000000
magnetization/charge: 0.477658 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063032 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 21.68 secs
total cpu time spent up to now is 23.81 secs
total energy = -55.69968367 Ry
Harris-Foulkes estimate = -55.69968333 Ry
Harris-Foulkes estimate = -55.69968332 Ry
estimated scf accuracy < 0.00000062 Ry
total magnetization = 3.18 0.00 0.00 Bohr mag/cell
@ -371,24 +372,24 @@
iteration # 11 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 7.76E-09, avg # of iterations = 1.1
ethr = 7.80E-09, avg # of iterations = 1.0
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412597
magnetization : 3.062986 0.000000 0.000000
magnetization/charge: 0.477651 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.062986 90.000000 0.000000
charge : 6.412610
magnetization : 3.062802 0.000000 0.000000
magnetization/charge: 0.477622 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.062802 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 23.41 secs
total cpu time spent up to now is 25.63 secs
total energy = -55.69968392 Ry
Harris-Foulkes estimate = -55.69968369 Ry
estimated scf accuracy < 0.00000039 Ry
estimated scf accuracy < 0.00000038 Ry
total magnetization = 3.18 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.18 Bohr mag/cell
@ -396,37 +397,12 @@
iteration # 12 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 4.81E-09, avg # of iterations = 1.0
ethr = 4.78E-09, avg # of iterations = 1.0
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412617
magnetization : 3.062898 0.000000 0.000000
magnetization/charge: 0.477636 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.062898 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 25.08 secs
total energy = -55.69968407 Ry
Harris-Foulkes estimate = -55.69968392 Ry
estimated scf accuracy < 0.00000025 Ry
total magnetization = 3.18 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.18 Bohr mag/cell
lambda = 1.00 Ry
iteration # 13 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.08E-09, avg # of iterations = 1.0
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412622
charge : 6.412620
magnetization : 3.062984 0.000000 0.000000
magnetization/charge: 0.477649 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.062984 90.000000 0.000000
@ -434,7 +410,32 @@
==============================================================================
total cpu time spent up to now is 26.78 secs
total cpu time spent up to now is 27.50 secs
total energy = -55.69968407 Ry
Harris-Foulkes estimate = -55.69968392 Ry
estimated scf accuracy < 0.00000024 Ry
total magnetization = 3.18 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.18 Bohr mag/cell
lambda = 1.00 Ry
iteration # 13 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.04E-09, avg # of iterations = 1.0
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412621
magnetization : 3.062954 0.000000 0.000000
magnetization/charge: 0.477645 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.062954 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 29.30 secs
total energy = -55.69968417 Ry
Harris-Foulkes estimate = -55.69968407 Ry
@ -446,20 +447,20 @@
iteration # 14 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.96E-09, avg # of iterations = 1.0
ethr = 1.95E-09, avg # of iterations = 1.0
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412622
magnetization : 3.063018 0.000000 0.000000
magnetization/charge: 0.477655 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063018 90.000000 0.000000
charge : 6.412620
magnetization : 3.063011 0.000000 0.000000
magnetization/charge: 0.477653 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063011 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 28.45 secs
total cpu time spent up to now is 31.17 secs
total energy = -55.69968423 Ry
Harris-Foulkes estimate = -55.69968417 Ry
@ -471,12 +472,12 @@
iteration # 15 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.26E-09, avg # of iterations = 1.0
ethr = 1.25E-09, avg # of iterations = 1.0
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412622
charge : 6.412621
magnetization : 3.063030 0.000000 0.000000
magnetization/charge: 0.477656 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063030 90.000000 0.000000
@ -484,7 +485,7 @@
==============================================================================
total cpu time spent up to now is 30.17 secs
total cpu time spent up to now is 33.03 secs
total energy = -55.69968427 Ry
Harris-Foulkes estimate = -55.69968423 Ry
@ -496,20 +497,20 @@
iteration # 16 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 8.08E-10, avg # of iterations = 1.1
ethr = 8.00E-10, avg # of iterations = 1.2
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412622
magnetization : 3.063041 0.000000 0.000000
magnetization/charge: 0.477658 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063041 90.000000 0.000000
magnetization : 3.063049 0.000000 0.000000
magnetization/charge: 0.477659 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063049 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 31.87 secs
total cpu time spent up to now is 34.91 secs
total energy = -55.69968429 Ry
Harris-Foulkes estimate = -55.69968427 Ry
@ -521,20 +522,20 @@
iteration # 17 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.17E-10, avg # of iterations = 1.0
ethr = 5.13E-10, avg # of iterations = 1.2
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412622
magnetization : 3.063058 0.000000 0.000000
charge : 6.412623
magnetization : 3.063059 0.000000 0.000000
magnetization/charge: 0.477661 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063058 90.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063059 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 33.60 secs
total cpu time spent up to now is 36.78 secs
total energy = -55.69968431 Ry
Harris-Foulkes estimate = -55.69968429 Ry
@ -546,20 +547,20 @@
iteration # 18 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.31E-10, avg # of iterations = 1.0
ethr = 3.29E-10, avg # of iterations = 1.0
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412622
magnetization : 3.063074 0.000000 0.000000
magnetization/charge: 0.477663 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063074 90.000000 0.000000
charge : 6.412623
magnetization : 3.063068 0.000000 0.000000
magnetization/charge: 0.477662 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063068 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 35.26 secs
total cpu time spent up to now is 38.66 secs
total energy = -55.69968432 Ry
Harris-Foulkes estimate = -55.69968431 Ry
@ -571,20 +572,20 @@
iteration # 19 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.12E-10, avg # of iterations = 1.0
ethr = 2.10E-10, avg # of iterations = 1.0
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412623
magnetization : 3.063075 0.000000 0.000000
magnetization : 3.063072 0.000000 0.000000
magnetization/charge: 0.477663 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063075 90.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063072 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 36.96 secs
total cpu time spent up to now is 40.52 secs
total energy = -55.69968433 Ry
Harris-Foulkes estimate = -55.69968432 Ry
@ -596,27 +597,27 @@
iteration # 20 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.36E-10, avg # of iterations = 1.0
ethr = 1.35E-10, avg # of iterations = 1.1
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412624
magnetization : 3.063094 0.000000 0.000000
magnetization : 3.063091 0.000000 0.000000
magnetization/charge: 0.477666 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063094 90.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063091 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 38.65 secs
total cpu time spent up to now is 42.35 secs
End of self-consistent calculation
k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev):
5.6976 6.4709 11.6774 11.6774 11.9042 13.4682 13.4682 14.6639
14.6639 14.9255 16.5278 16.5278 38.7457 38.7457 39.4534 39.4535
14.6639 14.9254 16.5278 16.5278 38.7457 38.7457 39.4534 39.4535
k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev):
@ -626,7 +627,7 @@
k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev):
7.5615 8.3877 11.6164 11.6487 12.6212 12.6639 13.8660 14.4961
14.5190 15.5611 15.7134 16.9734 33.8662 35.0495 35.4792 36.6426
14.5190 15.5611 15.7133 16.9734 33.8662 35.0495 35.4792 36.6426
k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev):
@ -661,7 +662,7 @@
k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev):
8.0238 8.9276 11.1744 11.5496 13.0281 13.2372 13.7503 14.0190
14.1910 16.0451 16.3836 16.8488 31.1772 32.5565 34.9136 35.9058
14.1910 16.0451 16.3836 16.8487 31.1772 32.5565 34.9136 35.9058
k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev):
@ -676,7 +677,7 @@
k = 0.3125-0.0625 0.0625 ( 152 PWs) bands (ev):
7.5615 8.3877 11.6164 11.6487 12.6212 12.6639 13.8660 14.4961
14.5190 15.5611 15.7134 16.9734 33.8662 35.0495 35.4792 36.6426
14.5190 15.5611 15.7133 16.9734 33.8662 35.0495 35.4792 36.6426
k = 0.4375-0.0625 0.0625 ( 156 PWs) bands (ev):
@ -706,12 +707,12 @@
k = 0.1875 0.0625-0.3125 ( 152 PWs) bands (ev):
8.0238 8.9276 11.1744 11.5496 13.0281 13.2372 13.7503 14.0190
14.1910 16.0451 16.3836 16.8488 31.1772 32.5565 34.9136 35.9058
14.1910 16.0451 16.3836 16.8487 31.1772 32.5565 34.9136 35.9058
k = 0.3125-0.1875 0.0625 ( 152 PWs) bands (ev):
8.0238 8.9276 11.1744 11.5496 13.0281 13.2372 13.7503 14.0190
14.1910 16.0451 16.3836 16.8488 31.1772 32.5565 34.9136 35.9058
14.1910 16.0451 16.3836 16.8487 31.1772 32.5565 34.9136 35.9058
k = 0.1875 0.0625-0.4375 ( 153 PWs) bands (ev):
@ -727,15 +728,15 @@
! total energy = -55.69968434 Ry
Harris-Foulkes estimate = -55.69968433 Ry
estimated scf accuracy < 7.0E-09 Ry
estimated scf accuracy < 6.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 8.92933525 Ry
hartree contribution = 6.13359140 Ry
xc contribution = -26.12188865 Ry
one-electron contribution = 8.92933473 Ry
hartree contribution = 6.13359167 Ry
xc contribution = -26.12188840 Ry
ewald contribution = -44.64461207 Ry
smearing contrib. (-TS) = 0.00388972 Ry
smearing contrib. (-TS) = 0.00388973 Ry
total magnetization = 3.18 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.18 Bohr mag/cell
@ -745,49 +746,49 @@
Writing output data file fe.save
PWSCF : 38.73s CPU time, 52.89s wall time
PWSCF : 42.43s CPU time, 54.23s wall time
init_run : 1.70s CPU
electrons : 36.87s CPU
init_run : 1.73s CPU
electrons : 40.54s CPU
electrons : 36.87s CPU
c_bands : 26.11s CPU ( 20 calls, 1.305 s avg)
sum_band : 8.45s CPU ( 20 calls, 0.423 s avg)
v_of_rho : 0.29s CPU ( 21 calls, 0.014 s avg)
v_h : 0.06s CPU ( 21 calls, 0.003 s avg)
v_xc : 0.21s CPU ( 21 calls, 0.010 s avg)
newd : 1.17s CPU ( 21 calls, 0.056 s avg)
mix_rho : 0.08s CPU ( 20 calls, 0.004 s avg)
electrons : 40.54s CPU
c_bands : 29.41s CPU ( 20 calls, 1.470 s avg)
sum_band : 8.73s CPU ( 20 calls, 0.437 s avg)
v_of_rho : 0.33s CPU ( 21 calls, 0.016 s avg)
v_h : 0.08s CPU ( 21 calls, 0.004 s avg)
v_xc : 0.23s CPU ( 21 calls, 0.011 s avg)
newd : 1.18s CPU ( 21 calls, 0.056 s avg)
mix_rho : 0.06s CPU ( 20 calls, 0.003 s avg)
c_bands : 26.11s CPU ( 20 calls, 1.305 s avg)
init_us_2 : 0.20s CPU ( 902 calls, 0.000 s avg)
cegterg : 25.51s CPU ( 440 calls, 0.058 s avg)
c_bands : 29.41s CPU ( 20 calls, 1.470 s avg)
init_us_2 : 0.21s CPU ( 902 calls, 0.000 s avg)
cegterg : 28.86s CPU ( 440 calls, 0.066 s avg)
sum_band : 8.45s CPU ( 20 calls, 0.423 s avg)
becsum : 0.05s CPU ( 440 calls, 0.000 s avg)
addusdens : 1.78s CPU ( 20 calls, 0.089 s avg)
sum_band : 8.73s CPU ( 20 calls, 0.437 s avg)
becsum : 0.27s CPU ( 440 calls, 0.001 s avg)
addusdens : 1.87s CPU ( 20 calls, 0.093 s avg)
wfcrot : 0.56s CPU ( 22 calls, 0.025 s avg)
cegterg : 25.51s CPU ( 440 calls, 0.058 s avg)
h_psi : 21.50s CPU ( 1197 calls, 0.018 s avg)
g_psi : 0.20s CPU ( 735 calls, 0.000 s avg)
overlap : 0.56s CPU ( 735 calls, 0.001 s avg)
diaghg : 1.83s CPU ( 1175 calls, 0.002 s avg)
update : 0.40s CPU ( 735 calls, 0.001 s avg)
last : 0.23s CPU ( 440 calls, 0.001 s avg)
wfcrot : 0.55s CPU ( 22 calls, 0.025 s avg)
cegterg : 28.86s CPU ( 440 calls, 0.066 s avg)
h_psi : 23.78s CPU ( 1205 calls, 0.020 s avg)
g_psi : 0.12s CPU ( 743 calls, 0.000 s avg)
overlap : 1.04s CPU ( 743 calls, 0.001 s avg)
diaghg : 1.87s CPU ( 1183 calls, 0.002 s avg)
update : 0.56s CPU ( 743 calls, 0.001 s avg)
last : 0.36s CPU ( 440 calls, 0.001 s avg)
h_psi : 21.50s CPU ( 1197 calls, 0.018 s avg)
init : 0.39s CPU ( 1197 calls, 0.000 s avg)
firstfft : 10.88s CPU ( 15654 calls, 0.001 s avg)
secondfft : 7.90s CPU ( 15654 calls, 0.001 s avg)
add_vuspsi : 0.57s CPU ( 1197 calls, 0.000 s avg)
s_psi : 0.73s CPU ( 1197 calls, 0.001 s avg)
h_psi : 23.78s CPU ( 1205 calls, 0.020 s avg)
init : 0.54s CPU ( 1205 calls, 0.000 s avg)
firstfft : 11.50s CPU ( 15699 calls, 0.001 s avg)
secondfft : 8.91s CPU ( 15699 calls, 0.001 s avg)
add_vuspsi : 0.80s CPU ( 1205 calls, 0.001 s avg)
s_psi : 0.93s CPU ( 1205 calls, 0.001 s avg)
General routines
ccalbec : 0.51s CPU ( 1637 calls, 0.000 s avg)
cft3 : 0.88s CPU ( 515 calls, 0.002 s avg)
cft3s : 18.70s CPU ( 76860 calls, 0.000 s avg)
interpolate : 0.36s CPU ( 164 calls, 0.002 s avg)
ccalbec : 0.70s CPU ( 1645 calls, 0.000 s avg)
cft3 : 0.92s CPU ( 515 calls, 0.002 s avg)
cft3s : 20.46s CPU ( 77040 calls, 0.000 s avg)
interpolate : 0.46s CPU ( 164 calls, 0.003 s avg)
davcio : 0.01s CPU ( 1342 calls, 0.000 s avg)

106
examples/example13/reference/fe.band.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Feb2007 at 3: 6:34
Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3:17:49
Ultrasoft (Vanderbilt) Pseudopotentials
@ -42,10 +42,9 @@
b(3) = ( 0.000000 -1.000000 1.000000 )
PSEUDO 1 is Fe (US) zval = 8.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 957 points
The pseudopotential has 6 beta functions with:
PseudoPot. # 1 for Fe read from file Fe.pz-nd-rrkjus.UPF
Pseudo is Ultrasoft + core correction, Zval = 8.0
Using radial grid of 957 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
@ -110,34 +109,15 @@
Starting wfc are atomic + 4 random wfc
total cpu time spent up to now is 1.85 secs
total cpu time spent up to now is 1.24 secs
per-process dynamical memory: 4.6 Mb
Band Structure Calculation
Davidson diagonalization with overlap
WARNING: 4 eigenvalues not converged
WARNING: 3 eigenvalues not converged
WARNING: 3 eigenvalues not converged
WARNING: 2 eigenvalues not converged
WARNING: 2 eigenvalues not converged
WARNING: 4 eigenvalues not converged
WARNING: 2 eigenvalues not converged
WARNING: 2 eigenvalues not converged
WARNING: 4 eigenvalues not converged
WARNING: 3 eigenvalues not converged
WARNING: 1 eigenvalues not converged
WARNING: 2 eigenvalues not converged
WARNING: 2 eigenvalues not converged
WARNING: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged
WARNING: 3 eigenvalues not converged
WARNING: 4 eigenvalues not converged
WARNING: 4 eigenvalues not converged
WARNING: 2 eigenvalues not converged
WARNING: 1 eigenvalues not converged
ethr = 1.25E-10, avg # of iterations = 25.1
ethr = 1.25E-10, avg # of iterations = 25.2
total cpu time spent up to now is 14.96 secs
total cpu time spent up to now is 16.30 secs
End of band structure calculation
@ -173,7 +153,7 @@
k = 0.0000 0.0000 0.6000 band energies (ev):
9.9021 10.5972 11.4731 12.6640 12.6640 13.0026 13.4960 15.6143
9.9021 10.5973 11.4731 12.6640 12.6640 13.0026 13.4960 15.6143
15.6143 16.3273 16.7313 18.5592 30.1682 30.1682 31.5541 31.5541
k = 0.0000 0.0000 0.7000 band energies (ev):
@ -188,7 +168,7 @@
k = 0.0000 0.0000 0.9000 band energies (ev):
9.2540 9.2598 11.4110 11.4335 14.2864 14.2864 14.4113 17.5910
9.2540 9.2598 11.4110 11.4335 14.2865 14.2865 14.4113 17.5910
17.5910 17.7818 23.4739 24.5843 25.2367 25.2367 26.2379 26.2379
k = 0.0000 0.0000 1.0000 band energies (ev):
@ -213,7 +193,7 @@
k = 0.0000 0.3000 0.3000 band energies (ev):
8.4475 9.5456 10.9091 11.9262 13.2784 13.5985 13.6206 13.7290
8.4475 9.5456 10.9091 11.9262 13.2785 13.5985 13.6206 13.7290
14.1829 16.3720 16.7301 16.8299 28.7065 30.2415 35.2436 35.9136
k = 0.0000 0.4000 0.4000 band energies (ev):
@ -233,7 +213,7 @@
k = 0.0000 0.7000 0.7000 band energies (ev):
8.4475 9.5456 10.9091 11.9262 13.2784 13.5985 13.6206 13.7290
8.4475 9.5456 10.9091 11.9262 13.2785 13.5985 13.6206 13.7290
14.1829 16.3720 16.7301 16.8299 28.7065 30.2415 35.2436 35.9136
k = 0.0000 0.8000 0.8000 band energies (ev):
@ -268,7 +248,7 @@
k = 0.3000 0.3000 0.3000 band energies (ev):
9.8521 10.6938 10.6938 11.0280 13.3028 13.3028 13.5679 13.5679
9.8521 10.6938 10.6938 11.0280 13.3028 13.3028 13.5680 13.5680
15.6667 16.6972 16.6972 18.6042 29.3738 29.3738 30.7749 30.7749
k = 0.4000 0.4000 0.4000 band energies (ev):
@ -283,44 +263,44 @@
Writing output data file fe.save
PWSCF : 15.06s CPU time, 16.66s wall time
PWSCF : 16.34s CPU time, 17.47s wall time
init_run : 1.78s CPU
electrons : 13.12s CPU
init_run : 1.16s CPU
electrons : 15.06s CPU
electrons : 13.12s CPU
c_bands : 13.11s CPU
electrons : 15.06s CPU
c_bands : 15.06s CPU
v_of_rho : 0.01s CPU
v_h : 0.00s CPU
v_xc : 0.01s CPU
newd : 0.06s CPU
newd : 0.05s CPU
c_bands : 13.11s CPU
init_us_2 : 0.03s CPU ( 56 calls, 0.001 s avg)
cegterg : 13.05s CPU ( 49 calls, 0.266 s avg)
c_bands : 15.06s CPU
init_us_2 : 0.00s CPU ( 28 calls, 0.000 s avg)
cegterg : 14.30s CPU ( 49 calls, 0.292 s avg)
wfcrot : 0.64s CPU ( 28 calls, 0.023 s avg)
cegterg : 13.05s CPU ( 49 calls, 0.266 s avg)
h_psi : 9.27s CPU ( 781 calls, 0.012 s avg)
g_psi : 0.15s CPU ( 704 calls, 0.000 s avg)
overlap : 0.67s CPU ( 704 calls, 0.001 s avg)
diaghg : 2.01s CPU ( 732 calls, 0.003 s avg)
update : 0.62s CPU ( 704 calls, 0.001 s avg)
last : 0.40s CPU ( 138 calls, 0.003 s avg)
wfcrot : 0.70s CPU ( 28 calls, 0.025 s avg)
cegterg : 14.30s CPU ( 49 calls, 0.292 s avg)
h_psi : 9.70s CPU ( 782 calls, 0.012 s avg)
g_psi : 0.15s CPU ( 705 calls, 0.000 s avg)
overlap : 0.99s CPU ( 705 calls, 0.001 s avg)
diaghg : 2.17s CPU ( 733 calls, 0.003 s avg)
update : 0.72s CPU ( 705 calls, 0.001 s avg)
last : 0.67s CPU ( 138 calls, 0.005 s avg)
h_psi : 9.27s CPU ( 781 calls, 0.012 s avg)
init : 0.20s CPU ( 781 calls, 0.000 s avg)
firstfft : 4.69s CPU ( 6829 calls, 0.001 s avg)
secondfft : 3.33s CPU ( 6829 calls, 0.000 s avg)
add_vuspsi : 0.29s CPU ( 781 calls, 0.000 s avg)
s_psi : 0.38s CPU ( 781 calls, 0.000 s avg)
h_psi : 9.70s CPU ( 782 calls, 0.012 s avg)
init : 0.26s CPU ( 782 calls, 0.000 s avg)
firstfft : 4.73s CPU ( 6834 calls, 0.001 s avg)
secondfft : 3.51s CPU ( 6834 calls, 0.001 s avg)
add_vuspsi : 0.24s CPU ( 782 calls, 0.000 s avg)
s_psi : 0.35s CPU ( 782 calls, 0.000 s avg)
General routines
ccalbec : 0.16s CPU ( 781 calls, 0.000 s avg)
cft3 : 0.03s CPU ( 15 calls, 0.002 s avg)
cft3s : 6.47s CPU ( 27320 calls, 0.000 s avg)
interpolate : 0.01s CPU ( 4 calls, 0.003 s avg)
davcio : 0.00s CPU ( 84 calls, 0.000 s avg)
ccalbec : 0.24s CPU ( 782 calls, 0.000 s avg)
cft3 : 0.05s CPU ( 15 calls, 0.003 s avg)
cft3s : 6.95s CPU ( 27340 calls, 0.000 s avg)
interpolate : 0.02s CPU ( 4 calls, 0.005 s avg)
davcio : 0.00s CPU ( 28 calls, 0.000 s avg)

769
examples/example13/reference/fe.pen.out
View File

File diff suppressed because it is too large Load Diff

381
examples/example13/reference/fe.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Feb2007 at 3: 5:43
Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3:16:56
Ultrasoft (Vanderbilt) Pseudopotentials
@ -42,10 +42,9 @@
b(3) = ( 0.000000 -1.000000 1.000000 )
PSEUDO 1 is Fe (US) zval = 8.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 957 points
The pseudopotential has 6 beta functions with:
PseudoPot. # 1 for Fe read from file Fe.pz-nd-rrkjus.UPF
Pseudo is Ultrasoft + core correction, Zval = 8.0
Using radial grid of 957 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
@ -115,6 +114,8 @@
total cpu time spent up to now is 1.81 secs
per-process dynamical memory: 4.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.20
@ -130,11 +131,11 @@
==============================================================================
total cpu time spent up to now is 4.47 secs
total cpu time spent up to now is 4.57 secs
total energy = -55.69286462 Ry
total energy = -55.69286459 Ry
Harris-Foulkes estimate = -55.74057525 Ry
estimated scf accuracy < 0.20247348 Ry
estimated scf accuracy < 0.20247342 Ry
total magnetization = 2.96 0.00 0.00 Bohr mag/cell
absolute magnetization = 2.96 Bohr mag/cell
@ -152,11 +153,11 @@
==============================================================================
total cpu time spent up to now is 6.21 secs
total cpu time spent up to now is 6.33 secs
total energy = -55.67993272 Ry
Harris-Foulkes estimate = -55.70225619 Ry
estimated scf accuracy < 0.06305347 Ry
total energy = -55.67993267 Ry
Harris-Foulkes estimate = -55.70225620 Ry
estimated scf accuracy < 0.06305344 Ry
total magnetization = 3.05 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.05 Bohr mag/cell
@ -167,18 +168,18 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.432518
magnetization : 3.033687 0.000000 0.000000
magnetization/charge: 0.471617 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.033687 90.000000 0.000000
charge : 6.432509
magnetization : 3.033669 0.000000 0.000000
magnetization/charge: 0.471615 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.033669 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 8.12 secs
total cpu time spent up to now is 8.26 secs
total energy = -55.69822991 Ry
Harris-Foulkes estimate = -55.69349331 Ry
estimated scf accuracy < 0.00284637 Ry
total energy = -55.69823123 Ry
Harris-Foulkes estimate = -55.69349333 Ry
estimated scf accuracy < 0.00284636 Ry
total magnetization = 3.15 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.15 Bohr mag/cell
@ -189,18 +190,18 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.404826
magnetization : 2.995836 0.000000 0.000000
magnetization/charge: 0.467747 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.995836 90.000000 0.000000
charge : 6.404796
magnetization : 2.995796 0.000000 0.000000
magnetization/charge: 0.467743 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.995796 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 10.43 secs
total cpu time spent up to now is 10.79 secs
total energy = -55.69935740 Ry
Harris-Foulkes estimate = -55.69891635 Ry
estimated scf accuracy < 0.00079422 Ry
total energy = -55.69935679 Ry
Harris-Foulkes estimate = -55.69891819 Ry
estimated scf accuracy < 0.00079430 Ry
total magnetization = 3.12 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.12 Bohr mag/cell
@ -211,127 +212,127 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.413824
magnetization : 3.018131 0.000000 0.000000
magnetization/charge: 0.470566 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.018131 90.000000 0.000000
charge : 6.414111
magnetization : 3.018794 0.000000 0.000000
magnetization/charge: 0.470649 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.018794 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 12.40 secs
total cpu time spent up to now is 12.85 secs
total energy = -55.69964901 Ry
Harris-Foulkes estimate = -55.69965793 Ry
estimated scf accuracy < 0.00005169 Ry
total energy = -55.69964890 Ry
Harris-Foulkes estimate = -55.69965796 Ry
estimated scf accuracy < 0.00005210 Ry
total magnetization = 3.13 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.13 Bohr mag/cell
iteration # 6 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 6.46E-07, avg # of iterations = 3.1
ethr = 6.51E-07, avg # of iterations = 3.1
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.415281
magnetization : 3.027717 0.000000 0.000000
magnetization/charge: 0.471954 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.027717 90.000000 0.000000
charge : 6.415376
magnetization : 3.027672 0.000000 0.000000
magnetization/charge: 0.471940 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.027672 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 14.64 secs
total cpu time spent up to now is 15.10 secs
total energy = -55.69967497 Ry
Harris-Foulkes estimate = -55.69967502 Ry
estimated scf accuracy < 0.00002460 Ry
total energy = -55.69967564 Ry
Harris-Foulkes estimate = -55.69967638 Ry
estimated scf accuracy < 0.00002724 Ry
total magnetization = 3.14 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.14 Bohr mag/cell
iteration # 7 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.08E-07, avg # of iterations = 1.0
ethr = 3.40E-07, avg # of iterations = 1.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412217
magnetization : 3.055018 0.000000 0.000000
magnetization/charge: 0.476437 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.055018 90.000000 0.000000
charge : 6.411890
magnetization : 3.057419 0.000000 0.000000
magnetization/charge: 0.476836 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.057419 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 16.32 secs
total cpu time spent up to now is 16.85 secs
total energy = -55.69966614 Ry
Harris-Foulkes estimate = -55.69967716 Ry
estimated scf accuracy < 0.00001389 Ry
total energy = -55.69966283 Ry
Harris-Foulkes estimate = -55.69967769 Ry
estimated scf accuracy < 0.00001533 Ry
total magnetization = 3.15 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.15 Bohr mag/cell
iteration # 8 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.74E-07, avg # of iterations = 2.0
ethr = 1.92E-07, avg # of iterations = 2.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412005
magnetization : 3.064160 0.000000 0.000000
magnetization/charge: 0.477879 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.064160 90.000000 0.000000
charge : 6.411951
magnetization : 3.064315 0.000000 0.000000
magnetization/charge: 0.477907 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.064315 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 18.17 secs
total cpu time spent up to now is 18.84 secs
total energy = -55.69968154 Ry
Harris-Foulkes estimate = -55.69968201 Ry
estimated scf accuracy < 0.00000307 Ry
total energy = -55.69968203 Ry
Harris-Foulkes estimate = -55.69968283 Ry
estimated scf accuracy < 0.00000484 Ry
total magnetization = 3.17 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.17 Bohr mag/cell
iteration # 9 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.83E-08, avg # of iterations = 2.1
ethr = 6.05E-08, avg # of iterations = 1.9
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412420
magnetization : 3.062459 0.000000 0.000000
magnetization/charge: 0.477582 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.062459 90.000000 0.000000
charge : 6.412401
magnetization : 3.063014 0.000000 0.000000
magnetization/charge: 0.477670 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063014 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 20.00 secs
total cpu time spent up to now is 20.72 secs
total energy = -55.69968318 Ry
Harris-Foulkes estimate = -55.69968285 Ry
estimated scf accuracy < 0.00000153 Ry
total energy = -55.69968314 Ry
Harris-Foulkes estimate = -55.69968289 Ry
estimated scf accuracy < 0.00000171 Ry
total magnetization = 3.18 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.18 Bohr mag/cell
iteration # 10 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.91E-08, avg # of iterations = 1.2
ethr = 2.13E-08, avg # of iterations = 1.6
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412602
magnetization : 3.062998 0.000000 0.000000
magnetization/charge: 0.477653 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.062998 90.000000 0.000000
charge : 6.412603
magnetization : 3.063032 0.000000 0.000000
magnetization/charge: 0.477658 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063032 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 21.74 secs
total cpu time spent up to now is 22.57 secs
total energy = -55.69968367 Ry
Harris-Foulkes estimate = -55.69968333 Ry
Harris-Foulkes estimate = -55.69968332 Ry
estimated scf accuracy < 0.00000062 Ry
total magnetization = 3.18 0.00 0.00 Bohr mag/cell
@ -339,62 +340,62 @@
iteration # 11 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 7.76E-09, avg # of iterations = 1.1
ethr = 7.80E-09, avg # of iterations = 1.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412597
magnetization : 3.062986 0.000000 0.000000
magnetization/charge: 0.477651 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.062986 90.000000 0.000000
charge : 6.412610
magnetization : 3.062802 0.000000 0.000000
magnetization/charge: 0.477622 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.062802 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 23.50 secs
total cpu time spent up to now is 24.30 secs
total energy = -55.69968392 Ry
Harris-Foulkes estimate = -55.69968369 Ry
estimated scf accuracy < 0.00000039 Ry
estimated scf accuracy < 0.00000038 Ry
total magnetization = 3.18 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.18 Bohr mag/cell
iteration # 12 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 4.81E-09, avg # of iterations = 1.0
ethr = 4.78E-09, avg # of iterations = 1.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412617
magnetization : 3.062898 0.000000 0.000000
magnetization/charge: 0.477636 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.062898 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 25.26 secs
total energy = -55.69968407 Ry
Harris-Foulkes estimate = -55.69968392 Ry
estimated scf accuracy < 0.00000025 Ry
total magnetization = 3.18 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.18 Bohr mag/cell
iteration # 13 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.08E-09, avg # of iterations = 1.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412622
charge : 6.412620
magnetization : 3.062984 0.000000 0.000000
magnetization/charge: 0.477649 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.062984 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 27.00 secs
total cpu time spent up to now is 26.05 secs
total energy = -55.69968407 Ry
Harris-Foulkes estimate = -55.69968392 Ry
estimated scf accuracy < 0.00000024 Ry
total magnetization = 3.18 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.18 Bohr mag/cell
iteration # 13 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.04E-09, avg # of iterations = 1.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412621
magnetization : 3.062954 0.000000 0.000000
magnetization/charge: 0.477645 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.062954 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 27.83 secs
total energy = -55.69968417 Ry
Harris-Foulkes estimate = -55.69968407 Ry
@ -405,18 +406,18 @@
iteration # 14 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.96E-09, avg # of iterations = 1.0
ethr = 1.95E-09, avg # of iterations = 1.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412622
magnetization : 3.063018 0.000000 0.000000
magnetization/charge: 0.477655 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063018 90.000000 0.000000
charge : 6.412620
magnetization : 3.063011 0.000000 0.000000
magnetization/charge: 0.477653 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063011 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 28.73 secs
total cpu time spent up to now is 29.60 secs
total energy = -55.69968423 Ry
Harris-Foulkes estimate = -55.69968417 Ry
@ -427,18 +428,18 @@
iteration # 15 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.26E-09, avg # of iterations = 1.0
ethr = 1.25E-09, avg # of iterations = 1.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412622
charge : 6.412621
magnetization : 3.063030 0.000000 0.000000
magnetization/charge: 0.477656 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063030 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 30.44 secs
total cpu time spent up to now is 31.38 secs
total energy = -55.69968427 Ry
Harris-Foulkes estimate = -55.69968423 Ry
@ -449,18 +450,18 @@
iteration # 16 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 8.08E-10, avg # of iterations = 1.1
ethr = 8.00E-10, avg # of iterations = 1.2
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412622
magnetization : 3.063041 0.000000 0.000000
magnetization/charge: 0.477658 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063041 90.000000 0.000000
magnetization : 3.063049 0.000000 0.000000
magnetization/charge: 0.477659 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063049 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 32.14 secs
total cpu time spent up to now is 33.19 secs
total energy = -55.69968429 Ry
Harris-Foulkes estimate = -55.69968427 Ry
@ -471,18 +472,18 @@
iteration # 17 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.17E-10, avg # of iterations = 1.0
ethr = 5.13E-10, avg # of iterations = 1.2
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412622
magnetization : 3.063058 0.000000 0.000000
charge : 6.412623
magnetization : 3.063059 0.000000 0.000000
magnetization/charge: 0.477661 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063058 90.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063059 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 33.84 secs
total cpu time spent up to now is 34.99 secs
total energy = -55.69968431 Ry
Harris-Foulkes estimate = -55.69968429 Ry
@ -493,18 +494,18 @@
iteration # 18 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.31E-10, avg # of iterations = 1.0
ethr = 3.29E-10, avg # of iterations = 1.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412622
magnetization : 3.063074 0.000000 0.000000
magnetization/charge: 0.477663 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063074 90.000000 0.000000
charge : 6.412623
magnetization : 3.063068 0.000000 0.000000
magnetization/charge: 0.477662 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063068 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 35.55 secs
total cpu time spent up to now is 36.74 secs
total energy = -55.69968432 Ry
Harris-Foulkes estimate = -55.69968431 Ry
@ -515,18 +516,18 @@
iteration # 19 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.12E-10, avg # of iterations = 1.0
ethr = 2.10E-10, avg # of iterations = 1.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412623
magnetization : 3.063075 0.000000 0.000000
magnetization : 3.063072 0.000000 0.000000
magnetization/charge: 0.477663 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063075 90.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063072 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 37.24 secs
total cpu time spent up to now is 38.47 secs
total energy = -55.69968433 Ry
Harris-Foulkes estimate = -55.69968432 Ry
@ -537,25 +538,25 @@
iteration # 20 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.36E-10, avg # of iterations = 1.0
ethr = 1.35E-10, avg # of iterations = 1.1
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412624
magnetization : 3.063094 0.000000 0.000000
magnetization : 3.063091 0.000000 0.000000
magnetization/charge: 0.477666 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063094 90.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063091 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 38.90 secs
total cpu time spent up to now is 40.19 secs
End of self-consistent calculation
k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev):
5.6976 6.4709 11.6774 11.6774 11.9042 13.4682 13.4682 14.6639
14.6639 14.9255 16.5278 16.5278 38.7457 38.7457 39.4534 39.4535
14.6639 14.9254 16.5278 16.5278 38.7457 38.7457 39.4534 39.4535
k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev):
@ -565,7 +566,7 @@
k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev):
7.5615 8.3877 11.6164 11.6487 12.6212 12.6639 13.8660 14.4961
14.5190 15.5611 15.7134 16.9734 33.8662 35.0495 35.4792 36.6426
14.5190 15.5611 15.7133 16.9734 33.8662 35.0495 35.4792 36.6426
k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev):
@ -600,7 +601,7 @@
k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev):
8.0238 8.9276 11.1744 11.5496 13.0281 13.2372 13.7503 14.0190
14.1910 16.0451 16.3836 16.8488 31.1772 32.5565 34.9136 35.9058
14.1910 16.0451 16.3836 16.8487 31.1772 32.5565 34.9136 35.9058
k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev):
@ -615,7 +616,7 @@
k = 0.3125-0.0625 0.0625 ( 152 PWs) bands (ev):
7.5615 8.3877 11.6164 11.6487 12.6212 12.6639 13.8660 14.4961
14.5190 15.5611 15.7134 16.9734 33.8662 35.0495 35.4792 36.6426
14.5190 15.5611 15.7133 16.9734 33.8662 35.0495 35.4792 36.6426
k = 0.4375-0.0625 0.0625 ( 156 PWs) bands (ev):
@ -645,12 +646,12 @@
k = 0.1875 0.0625-0.3125 ( 152 PWs) bands (ev):
8.0238 8.9276 11.1744 11.5496 13.0281 13.2372 13.7503 14.0190
14.1910 16.0451 16.3836 16.8488 31.1772 32.5565 34.9136 35.9058
14.1910 16.0451 16.3836 16.8487 31.1772 32.5565 34.9136 35.9058
k = 0.3125-0.1875 0.0625 ( 152 PWs) bands (ev):
8.0238 8.9276 11.1744 11.5496 13.0281 13.2372 13.7503 14.0190
14.1910 16.0451 16.3836 16.8488 31.1772 32.5565 34.9136 35.9058
14.1910 16.0451 16.3836 16.8487 31.1772 32.5565 34.9136 35.9058
k = 0.1875 0.0625-0.4375 ( 153 PWs) bands (ev):
@ -666,15 +667,15 @@
! total energy = -55.69968434 Ry
Harris-Foulkes estimate = -55.69968433 Ry
estimated scf accuracy < 7.0E-09 Ry
estimated scf accuracy < 6.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 8.92933525 Ry
hartree contribution = 6.13359140 Ry
xc contribution = -26.12188865 Ry
one-electron contribution = 8.92933473 Ry
hartree contribution = 6.13359167 Ry
xc contribution = -26.12188840 Ry
ewald contribution = -44.64461207 Ry
smearing contrib. (-TS) = 0.00388972 Ry
smearing contrib. (-TS) = 0.00388973 Ry
total magnetization = 3.18 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.18 Bohr mag/cell
@ -683,49 +684,49 @@
Writing output data file fe.save
PWSCF : 39.08s CPU time, 51.44s wall time
PWSCF : 40.31s CPU time, 52.47s wall time
init_run : 1.73s CPU
electrons : 37.09s CPU
init_run : 1.74s CPU
electrons : 38.38s CPU
electrons : 37.09s CPU
c_bands : 26.43s CPU ( 20 calls, 1.321 s avg)
sum_band : 8.50s CPU ( 20 calls, 0.425 s avg)
v_of_rho : 0.22s CPU ( 21 calls, 0.010 s avg)
v_h : 0.01s CPU ( 21 calls, 0.000 s avg)
electrons : 38.38s CPU
c_bands : 27.36s CPU ( 20 calls, 1.368 s avg)
sum_band : 8.74s CPU ( 20 calls, 0.437 s avg)
v_of_rho : 0.26s CPU ( 21 calls, 0.012 s avg)
v_h : 0.05s CPU ( 21 calls, 0.002 s avg)
v_xc : 0.21s CPU ( 21 calls, 0.010 s avg)
newd : 1.14s CPU ( 21 calls, 0.054 s avg)
mix_rho : 0.04s CPU ( 20 calls, 0.002 s avg)
newd : 1.15s CPU ( 21 calls, 0.055 s avg)
mix_rho : 0.06s CPU ( 20 calls, 0.003 s avg)
c_bands : 26.43s CPU ( 20 calls, 1.321 s avg)
init_us_2 : 0.22s CPU ( 902 calls, 0.000 s avg)
cegterg : 25.74s CPU ( 440 calls, 0.058 s avg)
c_bands : 27.36s CPU ( 20 calls, 1.368 s avg)
init_us_2 : 0.25s CPU ( 902 calls, 0.000 s avg)
cegterg : 26.71s CPU ( 440 calls, 0.061 s avg)
sum_band : 8.50s CPU ( 20 calls, 0.425 s avg)
becsum : 0.11s CPU ( 440 calls, 0.000 s avg)
addusdens : 1.77s CPU ( 20 calls, 0.088 s avg)
sum_band : 8.74s CPU ( 20 calls, 0.437 s avg)
becsum : 0.21s CPU ( 440 calls, 0.000 s avg)
addusdens : 1.84s CPU ( 20 calls, 0.092 s avg)
wfcrot : 0.57s CPU ( 22 calls, 0.026 s avg)
cegterg : 25.74s CPU ( 440 calls, 0.058 s avg)
h_psi : 21.74s CPU ( 1197 calls, 0.018 s avg)
g_psi : 0.12s CPU ( 735 calls, 0.000 s avg)
overlap : 0.67s CPU ( 735 calls, 0.001 s avg)
diaghg : 1.52s CPU ( 1175 calls, 0.001 s avg)
update : 0.44s CPU ( 735 calls, 0.001 s avg)
last : 0.31s CPU ( 440 calls, 0.001 s avg)
wfcrot : 0.58s CPU ( 22 calls, 0.026 s avg)
cegterg : 26.71s CPU ( 440 calls, 0.061 s avg)
h_psi : 21.85s CPU ( 1205 calls, 0.018 s avg)
g_psi : 0.14s CPU ( 743 calls, 0.000 s avg)
overlap : 0.89s CPU ( 743 calls, 0.001 s avg)
diaghg : 1.83s CPU ( 1183 calls, 0.002 s avg)
update : 0.56s CPU ( 743 calls, 0.001 s avg)
last : 0.47s CPU ( 440 calls, 0.001 s avg)
h_psi : 21.74s CPU ( 1197 calls, 0.018 s avg)
init : 0.31s CPU ( 1197 calls, 0.000 s avg)
firstfft : 10.52s CPU ( 15654 calls, 0.001 s avg)
secondfft : 8.31s CPU ( 15654 calls, 0.001 s avg)
add_vuspsi : 0.61s CPU ( 1197 calls, 0.001 s avg)
s_psi : 0.72s CPU ( 1197 calls, 0.001 s avg)
h_psi : 21.85s CPU ( 1205 calls, 0.018 s avg)
init : 0.60s CPU ( 1205 calls, 0.000 s avg)
firstfft : 10.89s CPU ( 15699 calls, 0.001 s avg)
secondfft : 7.84s CPU ( 15699 calls, 0.000 s avg)
add_vuspsi : 0.77s CPU ( 1205 calls, 0.001 s avg)
s_psi : 0.82s CPU ( 1205 calls, 0.001 s avg)
General routines
ccalbec : 0.49s CPU ( 1637 calls, 0.000 s avg)
cft3 : 0.77s CPU ( 515 calls, 0.001 s avg)
cft3s : 18.73s CPU ( 76860 calls, 0.000 s avg)
interpolate : 0.34s CPU ( 164 calls, 0.002 s avg)
ccalbec : 0.76s CPU ( 1645 calls, 0.000 s avg)
cft3 : 0.89s CPU ( 515 calls, 0.002 s avg)
cft3s : 18.32s CPU ( 77040 calls, 0.000 s avg)
interpolate : 0.35s CPU ( 164 calls, 0.002 s avg)
davcio : 0.02s CPU ( 1342 calls, 0.000 s avg)

1163
examples/example13/reference/fe.total.out
View File

File diff suppressed because it is too large Load Diff

79
examples/example13/reference/ni.band.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Feb2007 at 3:18:24
Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3:29: 6
Ultrasoft (Vanderbilt) Pseudopotentials
@ -42,10 +42,9 @@
b(3) = ( -1.000000 1.000000 -1.000000 )
PSEUDO 1 is Ni (US) zval = 10.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 1203 points
The pseudopotential has 6 beta functions with:
PseudoPot. # 1 for Ni read from file Ni.pbe-nd-rrkjus.UPF
Pseudo is Ultrasoft + core correction, Zval = 10.0
Using radial grid of 1203 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
@ -112,13 +111,15 @@
1.000000 2.000000 3.000000
Starting wfc are atomic
total cpu time spent up to now is 2.69 secs
total cpu time spent up to now is 2.15 secs
per-process dynamical memory: 5.7 Mb
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-08, avg # of iterations = 6.6
total cpu time spent up to now is 5.05 secs
total cpu time spent up to now is 5.18 secs
End of band structure calculation
@ -144,7 +145,7 @@
k = 0.0000 0.0000 0.5000 band energies (ev):
9.2675 9.2829 12.0765 12.7583 13.7748 14.0479 14.0479 14.2671
9.2675 9.2829 12.0765 12.7582 13.7748 14.0479 14.0479 14.2671
k = 0.0000 0.0000 0.6000 band energies (ev):
@ -156,7 +157,7 @@
k = 0.0000 0.0000 0.8000 band energies (ev):
10.6754 10.9648 11.3080 11.9362 15.0333 15.0333 15.1551 15.7830
10.6754 10.9648 11.3080 11.9362 15.0332 15.0332 15.1551 15.7830
k = 0.0000 0.0000 0.9000 band energies (ev):
@ -164,7 +165,7 @@
k = 0.0000 0.0000 1.0000 band energies (ev):
10.6467 10.9889 11.1345 11.7514 15.2335 15.3102 15.3102 15.8642
10.6467 10.9889 11.1345 11.7514 15.2334 15.3102 15.3102 15.8641
k = 0.0000 0.0000 0.0000 band energies (ev):
@ -192,7 +193,7 @@
k = 0.0000 0.6000 0.6000 band energies (ev):
11.7784 12.2100 12.2871 12.6365 12.7154 13.2522 14.1187 14.6130
11.7784 12.2100 12.2871 12.6364 12.7154 13.2522 14.1187 14.6130
k = 0.0000 0.7000 0.7000 band energies (ev):
@ -204,11 +205,11 @@
k = 0.0000 0.9000 0.9000 band energies (ev):
10.7915 11.1405 11.2331 11.8466 14.7760 15.1105 15.2636 15.7332
10.7915 11.1405 11.2330 11.8466 14.7760 15.1105 15.2636 15.7332
k = 0.0000 1.0000 1.0000 band energies (ev):
10.6467 10.9889 11.1345 11.7514 15.2335 15.3102 15.3102 15.8642
10.6467 10.9889 11.1345 11.7514 15.2334 15.3102 15.3102 15.8641
k = 0.0000 0.0000 0.0000 band energies (ev):
@ -236,44 +237,44 @@
Writing output data file ni.save
PWSCF : 5.15s CPU time, 6.46s wall time
PWSCF : 5.23s CPU time, 6.63s wall time
init_run : 2.61s CPU
electrons : 2.36s CPU
init_run : 2.06s CPU
electrons : 3.03s CPU
electrons : 2.36s CPU
c_bands : 2.36s CPU
v_of_rho : 0.09s CPU
electrons : 3.03s CPU
c_bands : 3.03s CPU
v_of_rho : 0.12s CPU
v_h : 0.01s CPU
v_xc : 0.08s CPU
newd : 0.10s CPU
v_xc : 0.11s CPU
newd : 0.11s CPU
c_bands : 2.36s CPU
init_us_2 : 0.00s CPU ( 56 calls, 0.000 s avg)
cegterg : 2.32s CPU ( 28 calls, 0.083 s avg)
c_bands : 3.03s CPU
init_us_2 : 0.02s CPU ( 28 calls, 0.001 s avg)
cegterg : 2.44s CPU ( 28 calls, 0.087 s avg)
wfcrot : 0.59s CPU ( 28 calls, 0.021 s avg)
cegterg : 2.32s CPU ( 28 calls, 0.083 s avg)
h_psi : 2.54s CPU ( 241 calls, 0.011 s avg)
g_psi : 0.02s CPU ( 185 calls, 0.000 s avg)
wfcrot : 0.53s CPU ( 28 calls, 0.019 s avg)
cegterg : 2.44s CPU ( 28 calls, 0.087 s avg)
h_psi : 2.41s CPU ( 241 calls, 0.010 s avg)
g_psi : 0.06s CPU ( 185 calls, 0.000 s avg)
overlap : 0.07s CPU ( 185 calls, 0.000 s avg)
diaghg : 0.08s CPU ( 213 calls, 0.000 s avg)
update : 0.10s CPU ( 185 calls, 0.001 s avg)
last : 0.03s CPU ( 57 calls, 0.001 s avg)
diaghg : 0.16s CPU ( 213 calls, 0.001 s avg)
update : 0.04s CPU ( 185 calls, 0.000 s avg)
last : 0.05s CPU ( 57 calls, 0.001 s avg)
h_psi : 2.54s CPU ( 241 calls, 0.011 s avg)
h_psi : 2.41s CPU ( 241 calls, 0.010 s avg)
init : 0.04s CPU ( 241 calls, 0.000 s avg)
firstfft : 1.42s CPU ( 1660 calls, 0.001 s avg)
secondfft : 0.71s CPU ( 1660 calls, 0.000 s avg)
firstfft : 1.12s CPU ( 1660 calls, 0.001 s avg)
secondfft : 0.93s CPU ( 1660 calls, 0.001 s avg)
add_vuspsi : 0.09s CPU ( 241 calls, 0.000 s avg)
s_psi : 0.00s CPU ( 241 calls, 0.000 s avg)
s_psi : 0.11s CPU ( 241 calls, 0.000 s avg)
General routines
ccalbec : 0.04s CPU ( 241 calls, 0.000 s avg)
ccalbec : 0.03s CPU ( 241 calls, 0.000 s avg)
cft3 : 0.09s CPU ( 31 calls, 0.003 s avg)
cft3s : 1.55s CPU ( 6644 calls, 0.000 s avg)
cft3s : 1.66s CPU ( 6644 calls, 0.000 s avg)
interpolate : 0.02s CPU ( 4 calls, 0.005 s avg)
davcio : 0.00s CPU ( 84 calls, 0.000 s avg)
davcio : 0.00s CPU ( 28 calls, 0.000 s avg)

205
examples/example13/reference/ni.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Feb2007 at 3:16: 4
Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3:26:47
Ultrasoft (Vanderbilt) Pseudopotentials
@ -42,10 +42,9 @@
b(3) = ( -1.000000 1.000000 -1.000000 )
PSEUDO 1 is Ni (US) zval = 10.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 1203 points
The pseudopotential has 6 beta functions with:
PseudoPot. # 1 for Ni read from file Ni.pbe-nd-rrkjus.UPF
Pseudo is Ultrasoft + core correction, Zval = 10.0
Using radial grid of 1203 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
@ -237,7 +236,9 @@
==============================================================================
Starting wfc are atomic + 6 random wfc
total cpu time spent up to now is 6.89 secs
total cpu time spent up to now is 6.65 secs
per-process dynamical memory: 5.9 Mb
Self-consistent Calculation
@ -256,11 +257,11 @@
==============================================================================
total cpu time spent up to now is 26.62 secs
total cpu time spent up to now is 27.16 secs
total energy = -85.73527056 Ry
total energy = -85.73527055 Ry
Harris-Foulkes estimate = -85.96913600 Ry
estimated scf accuracy < 0.31648051 Ry
estimated scf accuracy < 0.31648049 Ry
total magnetization = 0.81 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.82 Bohr mag/cell
@ -280,7 +281,7 @@
==============================================================================
total cpu time spent up to now is 41.87 secs
total cpu time spent up to now is 42.71 secs
total energy = -85.80723796 Ry
Harris-Foulkes estimate = -86.01742171 Ry
@ -298,17 +299,17 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.681808
magnetization : 0.615451 0.000000 0.000000
magnetization/charge: 0.070890 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.615451 90.000000 0.000000
magnetization : 0.615449 0.000000 0.000000
magnetization/charge: 0.070889 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.615449 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 54.25 secs
total cpu time spent up to now is 55.33 secs
total energy = -85.89137982 Ry
total energy = -85.89137999 Ry
Harris-Foulkes estimate = -85.89085638 Ry
estimated scf accuracy < 0.00026294 Ry
estimated scf accuracy < 0.00026293 Ry
total magnetization = 0.60 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.67 Bohr mag/cell
@ -321,18 +322,18 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.684173
magnetization : 0.623332 0.000000 0.000000
charge : 8.684174
magnetization : 0.623331 0.000000 0.000000
magnetization/charge: 0.071778 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.623332 90.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.623331 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 75.17 secs
total cpu time spent up to now is 76.95 secs
total energy = -85.89189534 Ry
Harris-Foulkes estimate = -85.89188962 Ry
estimated scf accuracy < 0.00003643 Ry
Harris-Foulkes estimate = -85.89188964 Ry
estimated scf accuracy < 0.00003642 Ry
total magnetization = 0.58 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.67 Bohr mag/cell
@ -345,17 +346,17 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.686256
magnetization : 0.621460 0.000000 0.000000
charge : 8.686255
magnetization : 0.621455 0.000000 0.000000
magnetization/charge: 0.071545 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.621460 90.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.621455 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 87.35 secs
total cpu time spent up to now is 89.02 secs
total energy = -85.89190143 Ry
Harris-Foulkes estimate = -85.89189968 Ry
Harris-Foulkes estimate = -85.89189967 Ry
estimated scf accuracy < 0.00000304 Ry
total magnetization = 0.58 0.00 0.00 Bohr mag/cell
@ -369,14 +370,14 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.685529
magnetization : 0.623366 0.000000 0.000000
charge : 8.685530
magnetization : 0.623369 0.000000 0.000000
magnetization/charge: 0.071771 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.623366 90.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.623369 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 100.20 secs
total cpu time spent up to now is 102.31 secs
total energy = -85.89190272 Ry
Harris-Foulkes estimate = -85.89190224 Ry
@ -393,14 +394,14 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.686001
magnetization : 0.623511 0.000000 0.000000
magnetization/charge: 0.071783 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.623511 90.000000 0.000000
charge : 8.686000
magnetization : 0.623514 0.000000 0.000000
magnetization/charge: 0.071784 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.623514 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 112.84 secs
total cpu time spent up to now is 115.41 secs
total energy = -85.89190272 Ry
Harris-Foulkes estimate = -85.89190275 Ry
@ -424,7 +425,7 @@
==============================================================================
total cpu time spent up to now is 125.01 secs
total cpu time spent up to now is 127.89 secs
End of self-consistent calculation
@ -484,7 +485,7 @@
k = 0.0625 0.1875 0.3125 ( 138 PWs) bands (ev):
7.9990 8.0453 12.6337 13.3415 13.4070 13.5015 14.1199 14.1391
7.9990 8.0453 12.6337 13.3416 13.4070 13.5015 14.1199 14.1391
14.2688 14.6566 14.7471 15.3016 34.7598 34.8286 37.6193 37.6341
42.3768 42.4265
@ -574,7 +575,7 @@
k = 0.0625 0.4375 0.8125 ( 134 PWs) bands (ev):
11.7595 12.1090 12.1243 12.5712 12.6990 13.1612 14.3662 14.9517
11.7595 12.1089 12.1243 12.5712 12.6990 13.1612 14.3662 14.9517
15.0634 15.9208 20.3953 20.6736 25.0218 25.1980 28.5993 28.7031
30.4237 30.5173
@ -593,7 +594,7 @@
k = 0.0625 0.5625 0.6875 ( 132 PWs) bands (ev):
11.8101 12.1489 12.2979 12.5573 12.7091 13.3209 14.1539 14.7421
14.7985 15.6348 19.7651 20.0804 24.3377 24.5491 28.2595 28.3828
14.7985 15.6349 19.7651 20.0804 24.3377 24.5491 28.2595 28.3828
35.0838 35.1324
k = 0.0625 0.5625 0.8125 ( 132 PWs) bands (ev):
@ -671,12 +672,12 @@
k = 0.1875 0.3125 0.5625 ( 139 PWs) bands (ev):
10.6893 10.8885 12.4740 12.9808 12.9971 13.6168 13.7049 14.3668
14.9418 15.6726 15.9862 16.5864 26.7328 26.9174 35.1173 35.1463
14.9418 15.6726 15.9862 16.5864 26.7327 26.9174 35.1173 35.1463
37.1941 37.2264
k = 0.1875 0.3125 0.6875 ( 136 PWs) bands (ev):
11.2249 11.5756 12.1590 12.6433 12.9913 13.5896 13.9981 14.6524
11.2249 11.5756 12.1590 12.6433 12.9913 13.5896 13.9980 14.6524
15.1340 15.9057 17.4387 17.8764 25.4603 25.6511 32.9657 33.0163
34.3356 34.3972
@ -718,7 +719,7 @@
k = 0.1875 0.5625 0.6875 ( 129 PWs) bands (ev):
11.4719 11.9742 12.3381 12.7367 13.0070 13.6041 13.8644 14.4861
11.4719 11.9743 12.3381 12.7367 13.0070 13.6041 13.8644 14.4861
14.9984 15.7988 19.4532 19.7188 22.6521 22.9620 31.2151 31.2944
35.4731 35.5209
@ -737,7 +738,7 @@
k = 0.3125 0.3125 0.4375 ( 141 PWs) bands (ev):
10.1280 10.3089 13.1778 13.2066 13.3211 13.5853 13.8475 13.9791
14.9903 15.0038 15.6896 15.7307 26.1785 26.3947 38.7748 38.8933
14.9903 15.0038 15.6896 15.7307 26.1785 26.3947 38.7747 38.8933
40.2369 40.2941
k = 0.3125 0.3125 0.5625 ( 140 PWs) bands (ev):
@ -791,7 +792,7 @@
k = 0.1875-0.0625 0.0625 ( 137 PWs) bands (ev):
6.7846 6.8393 12.9192 13.2577 13.2626 13.6638 14.0250 14.0297
14.2814 14.4864 14.8757 15.0924 38.7314 38.7720 41.2331 41.3052
14.2814 14.4864 14.8758 15.0924 38.7314 38.7720 41.2331 41.3052
42.3907 42.4165
k = 0.3125-0.0625 0.0625 ( 136 PWs) bands (ev):
@ -808,7 +809,7 @@
k = 0.5625-0.0625 0.0625 ( 135 PWs) bands (ev):
9.9140 9.9459 11.9083 12.5741 13.6561 14.1721 14.2012 14.5315
9.9140 9.9459 11.9082 12.5741 13.6561 14.1721 14.2012 14.5315
14.9385 14.9822 15.2555 15.5874 33.5751 33.6361 35.3700 35.4113
35.5129 35.5332
@ -838,13 +839,13 @@
k = 0.1875 0.0625-0.3125 ( 138 PWs) bands (ev):
7.9990 8.0453 12.6337 13.3415 13.4070 13.5015 14.1199 14.1391
7.9990 8.0453 12.6337 13.3416 13.4070 13.5015 14.1199 14.1391
14.2688 14.6566 14.7471 15.3016 34.7598 34.8286 37.6193 37.6341
42.3768 42.4265
k = 0.3125-0.1875 0.0625 ( 138 PWs) bands (ev):
7.9990 8.0453 12.6337 13.3415 13.4070 13.5015 14.1199 14.1391
7.9990 8.0453 12.6337 13.3416 13.4070 13.5015 14.1199 14.1391
14.2688 14.6566 14.7471 15.3016 34.7598 34.8286 37.6193 37.6341
42.3768 42.4265
@ -1006,13 +1007,13 @@
k = 0.4375 0.0625-0.8125 ( 134 PWs) bands (ev):
11.7595 12.1090 12.1243 12.5712 12.6990 13.1612 14.3662 14.9517
11.7595 12.1089 12.1243 12.5712 12.6990 13.1612 14.3662 14.9517
15.0634 15.9208 20.3953 20.6736 25.0218 25.1980 28.5993 28.7031
30.4237 30.5173
k = 0.8125-0.4375 0.0625 ( 134 PWs) bands (ev):
11.7595 12.1090 12.1243 12.5712 12.6990 13.1612 14.3662 14.9517
11.7595 12.1089 12.1243 12.5712 12.6990 13.1612 14.3662 14.9517
15.0634 15.9208 20.3953 20.6736 25.0218 25.1980 28.5993 28.7031
30.4237 30.5173
@ -1037,24 +1038,24 @@
k = 0.5625 0.0625-0.6875 ( 132 PWs) bands (ev):
11.8101 12.1489 12.2979 12.5573 12.7091 13.3209 14.1539 14.7421
14.7985 15.6348 19.7651 20.0804 24.3377 24.5491 28.2595 28.3828
14.7985 15.6349 19.7651 20.0804 24.3377 24.5491 28.2595 28.3828
35.0838 35.1324
k = 0.6875-0.5625 0.0625 ( 132 PWs) bands (ev):
11.8101 12.1489 12.2979 12.5573 12.7091 13.3209 14.1539 14.7421
14.7985 15.6348 19.7651 20.0804 24.3377 24.5491 28.2595 28.3828
14.7985 15.6349 19.7651 20.0804 24.3377 24.5491 28.2595 28.3828
35.0838 35.1324
k = 0.5625 0.0625-0.8125 ( 132 PWs) bands (ev):
11.8041 11.9958 12.2004 12.5494 12.7319 13.3439 14.3255 14.9097
11.8041 11.9957 12.2004 12.5494 12.7319 13.3439 14.3255 14.9097
15.0643 15.9238 21.8334 22.0503 23.3781 23.5881 27.6376 27.7725
31.5114 31.5840
k = 0.8125-0.5625 0.0625 ( 132 PWs) bands (ev):
11.8041 11.9958 12.2004 12.5494 12.7319 13.3439 14.3255 14.9097
11.8041 11.9957 12.2004 12.5494 12.7319 13.3439 14.3255 14.9097
15.0643 15.9238 21.8334 22.0503 23.3781 23.5881 27.6376 27.7725
31.5114 31.5840
@ -1133,24 +1134,24 @@
k = 0.3125 0.1875-0.5625 ( 139 PWs) bands (ev):
10.6893 10.8885 12.4740 12.9808 12.9971 13.6168 13.7049 14.3668
14.9418 15.6726 15.9862 16.5864 26.7328 26.9174 35.1173 35.1463
14.9418 15.6726 15.9862 16.5864 26.7327 26.9174 35.1173 35.1463
37.1941 37.2264
k = 0.5625-0.3125 0.1875 ( 139 PWs) bands (ev):
10.6893 10.8885 12.4740 12.9808 12.9971 13.6168 13.7049 14.3668
14.9418 15.6726 15.9862 16.5864 26.7328 26.9174 35.1173 35.1463
14.9418 15.6726 15.9862 16.5864 26.7327 26.9174 35.1173 35.1463
37.1941 37.2264
k = 0.3125 0.1875-0.6875 ( 136 PWs) bands (ev):
11.2249 11.5756 12.1590 12.6433 12.9913 13.5896 13.9981 14.6524
11.2249 11.5756 12.1590 12.6433 12.9913 13.5896 13.9980 14.6524
15.1340 15.9057 17.4387 17.8764 25.4603 25.6511 32.9657 33.0163
34.3356 34.3972
k = 0.6875-0.3125 0.1875 ( 136 PWs) bands (ev):
11.2249 11.5756 12.1590 12.6433 12.9913 13.5896 13.9981 14.6524
11.2249 11.5756 12.1590 12.6433 12.9913 13.5896 13.9980 14.6524
15.1340 15.9057 17.4387 17.8764 25.4603 25.6511 32.9657 33.0163
34.3356 34.3972
@ -1216,13 +1217,13 @@
k = 0.5625 0.1875-0.6875 ( 129 PWs) bands (ev):
11.4719 11.9742 12.3381 12.7367 13.0070 13.6041 13.8644 14.4861
11.4719 11.9743 12.3381 12.7367 13.0070 13.6041 13.8644 14.4861
14.9984 15.7988 19.4532 19.7188 22.6521 22.9620 31.2151 31.2944
35.4731 35.5209
k = 0.6875-0.5625 0.1875 ( 129 PWs) bands (ev):
11.4719 11.9742 12.3381 12.7367 13.0070 13.6041 13.8644 14.4861
11.4719 11.9743 12.3381 12.7367 13.0070 13.6041 13.8644 14.4861
14.9984 15.7988 19.4532 19.7188 22.6521 22.9620 31.2151 31.2944
35.4731 35.5209
@ -1235,7 +1236,7 @@
k = 0.4375-0.3125 0.3125 ( 141 PWs) bands (ev):
10.1280 10.3089 13.1778 13.2066 13.3211 13.5853 13.8475 13.9791
14.9903 15.0038 15.6896 15.7307 26.1785 26.3947 38.7748 38.8933
14.9903 15.0038 15.6896 15.7307 26.1785 26.3947 38.7747 38.8933
40.2369 40.2941
k = 0.5625-0.3125 0.3125 ( 140 PWs) bands (ev):
@ -1300,11 +1301,11 @@
The total energy is the sum of the following terms:
one-electron contribution = 0.62074117 Ry
hartree contribution = 14.41281392 Ry
xc contribution = -30.17117347 Ry
one-electron contribution = 0.62074302 Ry
hartree contribution = 14.41281127 Ry
xc contribution = -30.17117266 Ry
ewald contribution = -70.75404435 Ry
smearing contrib. (-TS) = -0.00024002 Ry
smearing contrib. (-TS) = -0.00024003 Ry
total magnetization = 0.58 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.68 Bohr mag/cell
@ -1313,49 +1314,49 @@
Writing output data file ni.save
PWSCF : 2m 5.46s CPU time, 2m19.16s wall time
PWSCF : 2m 8.17s CPU time, 2m18.53s wall time
init_run : 6.81s CPU
electrons : 118.13s CPU
init_run : 6.56s CPU
electrons : 121.24s CPU
electrons : 118.13s CPU
c_bands : 93.40s CPU ( 8 calls, 11.675 s avg)
sum_band : 22.35s CPU ( 8 calls, 2.794 s avg)
v_of_rho : 1.10s CPU ( 9 calls, 0.122 s avg)
v_h : 0.06s CPU ( 9 calls, 0.007 s avg)
v_xc : 1.04s CPU ( 9 calls, 0.116 s avg)
newd : 1.00s CPU ( 9 calls, 0.111 s avg)
mix_rho : 0.00s CPU ( 8 calls, 0.000 s avg)
electrons : 121.24s CPU
c_bands : 96.64s CPU ( 8 calls, 12.080 s avg)
sum_band : 22.27s CPU ( 8 calls, 2.784 s avg)
v_of_rho : 0.99s CPU ( 9 calls, 0.110 s avg)
v_h : 0.04s CPU ( 9 calls, 0.004 s avg)
v_xc : 0.95s CPU ( 9 calls, 0.106 s avg)
newd : 0.97s CPU ( 9 calls, 0.108 s avg)
mix_rho : 0.02s CPU ( 8 calls, 0.002 s avg)
c_bands : 93.40s CPU ( 8 calls, 11.675 s avg)
init_us_2 : 0.57s CPU ( 2448 calls, 0.000 s avg)
cegterg : 91.87s CPU ( 1152 calls, 0.080 s avg)
c_bands : 96.64s CPU ( 8 calls, 12.080 s avg)
init_us_2 : 0.45s CPU ( 2448 calls, 0.000 s avg)
cegterg : 95.15s CPU ( 1152 calls, 0.083 s avg)
sum_band : 22.35s CPU ( 8 calls, 2.794 s avg)
becsum : 0.24s CPU ( 1152 calls, 0.000 s avg)
addusdens : 1.33s CPU ( 8 calls, 0.166 s avg)
sum_band : 22.27s CPU ( 8 calls, 2.784 s avg)
becsum : 0.53s CPU ( 1152 calls, 0.000 s avg)
addusdens : 1.25s CPU ( 8 calls, 0.156 s avg)
wfcrot : 4.73s CPU ( 144 calls, 0.033 s avg)
cegterg : 91.87s CPU ( 1152 calls, 0.080 s avg)
h_psi : 77.98s CPU ( 3637 calls, 0.021 s avg)
g_psi : 0.57s CPU ( 2341 calls, 0.000 s avg)
overlap : 2.27s CPU ( 2341 calls, 0.001 s avg)
diaghg : 8.64s CPU ( 3493 calls, 0.002 s avg)
update : 1.92s CPU ( 2341 calls, 0.001 s avg)
last : 0.90s CPU ( 1152 calls, 0.001 s avg)
wfcrot : 4.45s CPU ( 144 calls, 0.031 s avg)
cegterg : 95.15s CPU ( 1152 calls, 0.083 s avg)
h_psi : 77.38s CPU ( 3629 calls, 0.021 s avg)
g_psi : 0.57s CPU ( 2333 calls, 0.000 s avg)
overlap : 3.82s CPU ( 2333 calls, 0.002 s avg)
diaghg : 8.31s CPU ( 3485 calls, 0.002 s avg)
update : 2.48s CPU ( 2333 calls, 0.001 s avg)
last : 1.71s CPU ( 1152 calls, 0.001 s avg)
h_psi : 77.98s CPU ( 3637 calls, 0.021 s avg)
init : 1.18s CPU ( 3637 calls, 0.000 s avg)
firstfft : 41.62s CPU ( 52903 calls, 0.001 s avg)
secondfft : 26.73s CPU ( 52903 calls, 0.001 s avg)
add_vuspsi : 1.83s CPU ( 3637 calls, 0.001 s avg)
s_psi : 2.19s CPU ( 3637 calls, 0.001 s avg)
h_psi : 77.38s CPU ( 3629 calls, 0.021 s avg)
init : 1.49s CPU ( 3629 calls, 0.000 s avg)
firstfft : 40.65s CPU ( 52895 calls, 0.001 s avg)
secondfft : 26.60s CPU ( 52895 calls, 0.001 s avg)
add_vuspsi : 2.17s CPU ( 3629 calls, 0.001 s avg)
s_psi : 2.88s CPU ( 3629 calls, 0.001 s avg)
General routines
ccalbec : 1.45s CPU ( 4789 calls, 0.000 s avg)
cft3 : 1.20s CPU ( 359 calls, 0.003 s avg)
cft3s : 60.66s CPU ( 253152 calls, 0.000 s avg)
interpolate : 0.25s CPU ( 68 calls, 0.004 s avg)
davcio : 0.06s CPU ( 3600 calls, 0.000 s avg)
ccalbec : 1.94s CPU ( 4781 calls, 0.000 s avg)
cft3 : 1.18s CPU ( 359 calls, 0.003 s avg)
cft3s : 60.49s CPU ( 253120 calls, 0.000 s avg)
interpolate : 0.27s CPU ( 68 calls, 0.004 s avg)
davcio : 0.05s CPU ( 3600 calls, 0.000 s avg)

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examples/example13/reference/o2.relax.out
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