scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

example 13 updated 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3760 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2007-02-08 10:54:52 +00:00
parent da57314486
commit 3ce327cb5f
11 changed files with 1138 additions and 1103 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

65
examples/example13/reference/cu.band.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Nov2006 at 3:16:25
Today is 8Feb2007 at 3:14: 7
Ultrasoft (Vanderbilt) Pseudopotentials
@ -11,8 +11,8 @@
non-colinear magnetization allowed
Generating pointlists ...
new r_m : 0.291681547239451
Generating pointlists ...
new r_m : 0.2917
bravais-lattice index = 2
@ -26,6 +26,8 @@
beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
Noncollinear calculation without spin-orbit
celldm(1)= 6.730000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -103,13 +105,13 @@
Starting wfc are atomic
total cpu time spent up to now is 1.91 secs
total cpu time spent up to now is 1.87 secs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 9.09E-09, avg # of iterations = 7.0
total cpu time spent up to now is 4.61 secs
total cpu time spent up to now is 4.64 secs
End of band structure calculation
@ -227,43 +229,44 @@
Writing output data file cu.save
PWSCF : 4.72s CPU time, 5.01s wall time
PWSCF : 4.71s CPU time, 5.70s wall time
init_run : 1.88s CPU
electrons : 2.70s CPU
init_run : 1.84s CPU
electrons : 2.77s CPU
electrons : 2.70s CPU
c_bands : 2.70s CPU
electrons : 2.77s CPU
c_bands : 2.77s CPU
v_of_rho : 0.02s CPU
v_h : 0.01s CPU
v_xc : 0.01s CPU
newd : 0.09s CPU
c_bands : 2.70s CPU
init_us_2 : 0.01s CPU ( 56 calls, 0.000 s avg)
cegterg : 2.67s CPU ( 28 calls, 0.095 s avg)
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)
wfcrot : 0.68s CPU ( 28 calls, 0.024 s avg)
cegterg : 2.67s CPU ( 28 calls, 0.095 s avg)
h_psi : 2.86s CPU ( 251 calls, 0.011 s avg)
g_psi : 0.04s CPU ( 195 calls, 0.000 s avg)
diaghg : 0.14s CPU ( 223 calls, 0.001 s avg)
update : 0.05s CPU ( 195 calls, 0.000 s avg)
last : 0.01s CPU ( 62 calls, 0.000 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)
h_psi : 2.86s CPU ( 251 calls, 0.011 s avg)
init : 0.06s CPU ( 251 calls, 0.000 s avg)
firstfft : 1.60s CPU ( 1712 calls, 0.001 s avg)
secondfft : 0.93s CPU ( 1712 calls, 0.001 s avg)
add_vuspsi : 0.08s CPU ( 251 calls, 0.000 s avg)
s_psi : 0.09s CPU ( 251 calls, 0.000 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)
General routines
ccalbec : 0.05s CPU ( 251 calls, 0.000 s avg)
cft3 : 0.04s CPU ( 14 calls, 0.003 s avg)
cft3s : 1.77s CPU ( 6852 calls, 0.000 s avg)
interpolate : 0.01s CPU ( 4 calls, 0.002 s avg)
davcio : 0.01s CPU ( 84 calls, 0.000 s avg)
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)
interpolate : 0.02s CPU ( 4 calls, 0.005 s avg)
davcio : 0.00s CPU ( 84 calls, 0.000 s avg)

453
examples/example13/reference/cu.cg.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Nov2006 at 3:16:30
Today is 8Feb2007 at 3:14:12
Ultrasoft (Vanderbilt) Pseudopotentials
@ -11,8 +11,8 @@
non-colinear magnetization allowed
Generating pointlists ...
new r_m : 0.291681547239451
Generating pointlists ...
new r_m : 0.2917
bravais-lattice index = 2
@ -26,6 +26,8 @@
beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
Noncollinear calculation without spin-orbit
celldm(1)= 6.730000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -143,7 +145,7 @@
==============================================================================
Starting wfc are atomic + 8 random wfc
total cpu time spent up to now is 3.48 secs
total cpu time spent up to now is 3.56 secs
Self-consistent Calculation
@ -153,18 +155,18 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.542991
magnetization : 2.367685 0.000000 0.000000
magnetization/charge: 0.248107 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.367685 90.000000 0.000000
charge : 9.542963
magnetization : 2.367753 0.000000 0.000000
magnetization/charge: 0.248115 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.367753 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 18.61 secs
total cpu time spent up to now is 21.17 secs
total energy = -87.34570880 Ry
Harris-Foulkes estimate = -87.47113885 Ry
estimated scf accuracy < 0.85726517 Ry
total energy = -87.34565266 Ry
Harris-Foulkes estimate = -87.47115294 Ry
estimated scf accuracy < 0.85731614 Ry
total magnetization = 1.18 0.00 0.00 Bohr mag/cell
absolute magnetization = 1.34 Bohr mag/cell
@ -177,42 +179,42 @@
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.756986
magnetization : 1.559712 0.000000 0.000000
magnetization/charge: 0.159856 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 1.559712 90.000000 0.000000
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
==============================================================================
total cpu time spent up to now is 28.22 secs
total cpu time spent up to now is 31.90 secs
total energy = -87.71854597 Ry
Harris-Foulkes estimate = -87.93263878 Ry
estimated scf accuracy < 0.74736847 Ry
total energy = -87.71859293 Ry
Harris-Foulkes estimate = -87.93269239 Ry
estimated scf accuracy < 0.74745224 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 = 6.79E-03, avg # of iterations = 3.0
ethr = 6.80E-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 : 9.851399
magnetization : -0.055731 0.000000 0.000000
magnetization/charge: -0.005657 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.055731 90.000000 -180.000000
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
==============================================================================
total cpu time spent up to now is 37.21 secs
total cpu time spent up to now is 41.88 secs
total energy = -87.82078417 Ry
Harris-Foulkes estimate = -87.79449732 Ry
estimated scf accuracy < 0.06653845 Ry
total energy = -87.82077041 Ry
Harris-Foulkes estimate = -87.79449837 Ry
estimated scf accuracy < 0.06656846 Ry
total magnetization = 0.22 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.32 Bohr mag/cell
@ -221,284 +223,284 @@
CG style diagonalization
ethr = 6.05E-04, avg # of iterations = 3.4
negative rho (up, down): 0.246E-05 0.508E-04
negative rho (up, down): 0.248E-05 0.508E-04
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.801852
magnetization : -0.129599 0.000000 0.000000
magnetization/charge: -0.013222 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.129599 90.000000 -180.000000
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
==============================================================================
total cpu time spent up to now is 47.16 secs
total cpu time spent up to now is 52.92 secs
total energy = -87.83389707 Ry
Harris-Foulkes estimate = -87.84631141 Ry
estimated scf accuracy < 0.02252136 Ry
total energy = -87.83389594 Ry
Harris-Foulkes estimate = -87.84631825 Ry
estimated scf accuracy < 0.02254873 Ry
total magnetization = -0.02 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 2.05E-04, avg # of iterations = 3.0
ethr = 2.05E-04, avg # of iterations = 3.1
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.811853
magnetization : 0.011736 0.000000 0.000000
magnetization/charge: 0.001196 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.011736 90.000000 0.000000
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
==============================================================================
total cpu time spent up to now is 56.25 secs
total cpu time spent up to now is 63.15 secs
total energy = -87.84011475 Ry
Harris-Foulkes estimate = -87.84033712 Ry
estimated scf accuracy < 0.00106216 Ry
total energy = -87.84011509 Ry
Harris-Foulkes estimate = -87.84033433 Ry
estimated scf accuracy < 0.00105277 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 = 9.66E-06, avg # of iterations = 3.5
ethr = 9.57E-06, avg # of iterations = 3.5
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.814684
magnetization : 0.010171 0.000000 0.000000
magnetization/charge: 0.001036 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.010171 90.000000 0.000000
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
==============================================================================
total cpu time spent up to now is 66.32 secs
total cpu time spent up to now is 74.61 secs
total energy = -87.84036859 Ry
Harris-Foulkes estimate = -87.84038453 Ry
estimated scf accuracy < 0.00004727 Ry
total energy = -87.84036880 Ry
Harris-Foulkes estimate = -87.84038418 Ry
estimated scf accuracy < 0.00004615 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 = 4.30E-07, avg # of iterations = 3.4
ethr = 4.20E-07, avg # of iterations = 3.4
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.813689
magnetization : -0.000589 0.000000 0.000000
magnetization/charge: -0.000060 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000589 90.000000 180.000000
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
==============================================================================
total cpu time spent up to now is 76.25 secs
total cpu time spent up to now is 85.51 secs
total energy = -87.84038583 Ry
Harris-Foulkes estimate = -87.84038791 Ry
estimated scf accuracy < 0.00000779 Ry
total energy = -87.84038572 Ry
Harris-Foulkes estimate = -87.84038803 Ry
estimated scf accuracy < 0.00000816 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 = 7.09E-08, avg # of iterations = 3.1
ethr = 7.42E-08, avg # of iterations = 3.1
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.813917
magnetization : 0.000047 0.000000 0.000000
magnetization/charge: 0.000005 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000047 90.000000 0.000000
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
==============================================================================
total cpu time spent up to now is 85.58 secs
total cpu time spent up to now is 95.94 secs
total energy = -87.84038881 Ry
Harris-Foulkes estimate = -87.84038914 Ry
estimated scf accuracy < 0.00000065 Ry
total energy = -87.84038879 Ry
Harris-Foulkes estimate = -87.84038916 Ry
estimated scf accuracy < 0.00000073 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 = 5.88E-09, avg # of iterations = 3.1
ethr = 6.64E-09, avg # of iterations = 3.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.813828
magnetization : 0.000028 0.000000 0.000000
charge : 9.813826
magnetization : 0.000031 0.000000 0.000000
magnetization/charge: 0.000003 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000028 90.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000031 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 94.68 secs
total cpu time spent up to now is 106.00 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 38.8593 38.8597 41.0137 41.0137
12.1019 12.1019 12.1021 12.1021 38.8594 38.8597 41.0137 41.0137
41.0138 41.0139 41.0140 41.0140
k =-0.1250 0.1250-0.1250 ( 165 PWs) bands (ev):
5.5710 5.5713 11.0974 11.0975 11.3140 11.3140 11.3142 11.3142
12.0714 12.0714 12.0716 12.0716 34.2726 34.2728 39.2716 39.2719
39.7096 39.7096 39.7098 39.7098
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
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 11.3823 11.3823 11.3825 11.3825
12.1941 12.1941 12.1943 12.1943 27.5300 27.5302 38.3750 38.3750
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
k =-0.3750 0.3750-0.3750 ( 159 PWs) bands (ev):
8.7626 8.7627 11.2525 11.2525 11.2526 11.2526 11.7765 11.7766
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 37.7383 37.7385 37.7386
37.7383 37.7384 37.7385 37.7386
k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
9.1198 9.1198 11.1776 11.1776 11.1778 11.1778 12.7175 12.7176
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 37.6123 37.6125 37.6126
37.6122 37.6124 37.6125 37.6126
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
11.9009 11.9011 12.1878 12.1880 36.7469 36.7470 36.7472 36.7472
36.7679 36.7682 38.6741 38.6745
11.9010 11.9012 12.1878 12.1880 36.7469 36.7470 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 11.4428 11.5637 11.5639
11.9844 11.9846 12.3199 12.3201 30.0799 30.0802 34.8370 34.8373
36.4463 36.4466 38.9426 38.9428
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
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
34.9386 34.9389 36.6385 36.6387
34.9387 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 11.3810 11.6287 11.6287
12.7296 12.7299 14.6439 14.6440 19.3258 19.3259 32.8149 32.8151
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
k = 0.5000-0.2500 0.5000 ( 161 PWs) bands (ev):
9.3182 9.3183 11.0471 11.0473 11.3801 11.3802 11.4902 11.4902
12.4963 12.4965 14.0609 14.0609 20.5873 20.5875 31.5903 31.5905
36.5331 36.5333 37.3113 37.3116
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
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
39.3195 39.3198 39.7103 39.7105
39.3196 39.3198 39.7105 39.7105
k = 0.2500 0.0000 0.2500 ( 160 PWs) bands (ev):
6.4957 6.4960 10.9089 10.9090 11.4026 11.4028 11.4847 11.4849
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 41.5273 42.4818 42.4832
41.5265 41.5271 42.4817 42.4824
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
7.7951 7.7954 10.4450 10.4452 11.6427 11.6428 11.9307 11.9308
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
33.7609 33.7612 34.5466 34.5467
33.7610 33.7612 34.5464 34.5467
k =-0.1250 0.6250-0.1250 ( 162 PWs) bands (ev):
9.0262 9.0264 10.2441 10.2442 11.4599 11.4600 12.0307 12.0309
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
31.0994 31.0996 35.0386 35.0389
31.0993 31.0996 35.0386 35.0389
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
12.7613 12.7616 15.5349 15.5350 21.6032 21.6034 27.6767 27.6769
31.3028 31.3030 35.1343 35.1346
12.7614 12.7616 15.5349 15.5350 21.6032 21.6034 27.6767 27.6769
31.3028 31.3030 35.1344 35.1346
k = 0.6250-0.1250 0.6250 ( 162 PWs) bands (ev):
10.0266 10.0266 10.5351 10.5352 11.0779 11.0780 11.8011 11.8012
12.5184 12.5186 16.7785 16.7786 20.0962 20.0963 26.0440 26.0442
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
k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
9.6307 9.6308 10.6871 10.6873 10.9045 10.9046 11.7539 11.7541
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
35.9002 35.9005 37.3884 37.3887
k = 0.0000 0.7500 0.0000 ( 162 PWs) bands (ev):
9.2119 9.2120 9.9263 9.9264 12.5654 12.5654 12.5656 12.5656
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 33.3096 33.3098
29.3007 29.3008 33.3098 33.3098
k = 0.8750-0.1250 0.8750 ( 164 PWs) bands (ev):
9.4578 9.4578 9.8808 9.8809 12.2124 12.2125 12.4816 12.4818
12.8066 12.8068 15.9158 15.9160 23.7248 23.7250 25.2535 25.2538
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
k = 0.7500 0.0000 0.7500 ( 168 PWs) bands (ev):
9.8694 9.8695 10.1179 10.1180 11.5174 11.5176 12.2493 12.2495
12.6610 12.6613 19.0084 19.0086 20.5171 20.5172 22.9161 22.9162
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
30.3253 30.3256 34.7847 34.7849
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
9.2663 9.2664 9.7173 9.7175 12.6978 12.6981 12.8724 12.8724
12.8726 12.8726 16.0646 16.0649 22.1124 22.1125 28.1802 28.1802
28.1804 28.1805 32.9253 32.9258
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
k =-0.2500 0.5000 0.0000 ( 156 PWs) bands (ev):
8.3852 8.3854 10.5347 10.5348 11.2129 11.2130 11.9400 11.9402
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 39.7261
34.7038 34.7041 39.7257 39.7260
k = 0.6250-0.3750 0.8750 ( 161 PWs) bands (ev):
9.6578 9.6578 10.6139 10.6140 10.9353 10.9355 11.8103 11.8105
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
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 19.1460 19.1461 29.3162 29.3164
29.7926 29.7929 39.3676 39.3677
12.6588 12.6591 16.6937 16.6938 19.1461 19.1461 29.3162 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 10.1244 11.4259 11.4260 12.4035 12.4037
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
27.2681 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 12.1352 12.1354
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
@ -506,213 +508,213 @@
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 40.2138 40.2140
28.8760 28.8763 40.2137 40.2141
k =-0.2500-1.0000 0.0000 ( 164 PWs) bands (ev):
9.6012 9.6013 9.9545 9.9546 11.8942 11.8943 12.4340 12.4342
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 37.2968 37.2970
26.0253 26.0255 37.2966 37.2969
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
12.8730 12.8733 20.9536 20.9536 20.9539 20.9539 23.1357 23.1358
24.0563 24.0566 44.6545 44.6551
12.8731 12.8733 20.9537 20.9537 20.9539 20.9539 23.1357 23.1358
24.0564 24.0566 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
11.9009 11.9011 12.1878 12.1880 36.7469 36.7470 36.7472 36.7472
36.7679 36.7682 38.6741 38.6744
11.9010 11.9012 12.1878 12.1880 36.7469 36.7470 36.7472 36.7472
36.7679 36.7682 38.6743 38.6744
k = 0.3750-0.1250 0.1250 ( 160 PWs) bands (ev):
7.0147 7.0150 10.7596 10.7597 11.4427 11.4428 11.5637 11.5639
11.9844 11.9846 12.3199 12.3201 30.0799 30.0802 34.8370 34.8373
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
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
34.9387 34.9389 36.6385 36.6387
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 11.3810 11.6287 11.6287
12.7296 12.7299 14.6439 14.6440 19.3258 19.3259 32.8149 32.8151
34.6303 34.6306 36.4067 36.4069
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
k =-0.2500 0.5000-0.5000 ( 161 PWs) bands (ev):
9.3182 9.3183 11.0471 11.0473 11.3801 11.3802 11.4902 11.4902
12.4963 12.4965 14.0609 14.0609 20.5873 20.5875 31.5903 31.5905
36.5331 36.5333 37.3113 37.3116
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
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
39.3197 39.3199 39.7103 39.7105
39.3196 39.3198 39.7103 39.7105
k = 0.0000 0.2500-0.2500 ( 160 PWs) bands (ev):
6.4957 6.4960 10.9089 10.9090 11.4026 11.4028 11.4847 11.4849
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
41.5264 41.5268 42.4816 42.4821
41.5267 41.5269 42.4819 42.4824
k = 0.5000 0.0000 0.0000 ( 165 PWs) bands (ev):
7.7951 7.7954 10.4450 10.4452 11.6427 11.6428 11.9308 11.9308
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
33.7609 33.7612 34.5464 34.5467
33.7610 33.7612 34.5466 34.5467
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 12.0309
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
31.0993 31.0996 35.0386 35.0390
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 11.2742 11.9059 11.9061
12.7613 12.7616 15.5349 15.5350 21.6032 21.6034 27.6767 27.6769
31.3028 31.3030 35.1343 35.1346
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
k =-0.1250 0.6250-0.6250 ( 162 PWs) bands (ev):
10.0266 10.0266 10.5351 10.5352 11.0779 11.0780 11.8011 11.8012
12.5184 12.5186 16.7785 16.7786 20.0962 20.0963 26.0440 26.0442
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
k = 0.0000 0.5000-0.5000 ( 164 PWs) bands (ev):
9.6307 9.6308 10.6871 10.6873 10.9045 10.9046 11.7539 11.7541
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
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 9.9264 12.5654 12.5654 12.5656 12.5656
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 29.3007 33.3096 33.3098
29.3008 29.3008 33.3096 33.3102
k =-0.1250 0.8750-0.8750 ( 164 PWs) bands (ev):
9.4578 9.4578 9.8808 9.8809 12.2124 12.2126 12.4816 12.4818
12.8066 12.8068 15.9158 15.9160 23.7248 23.7250 25.2535 25.2538
29.0137 29.0140 34.1905 34.1908
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
k = 0.0000 0.7500-0.7500 ( 168 PWs) bands (ev):
9.8694 9.8695 10.1179 10.1180 11.5174 11.5176 12.2493 12.2495
12.6610 12.6613 19.0084 19.0086 20.5171 20.5172 22.9161 22.9162
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
30.3253 30.3256 34.7847 34.7849
k =-1.0000 0.0000 0.0000 ( 150 PWs) bands (ev):
9.2663 9.2664 9.7173 9.7175 12.6978 12.6981 12.8724 12.8724
12.8726 12.8726 16.0646 16.0649 22.1124 22.1125 28.1801 28.1801
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
k = 0.5000-0.2500 0.0000 ( 156 PWs) bands (ev):
8.3852 8.3854 10.5347 10.5348 11.2129 11.2130 11.9400 11.9402
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 39.7259 39.7261
34.7039 34.7041 39.7260 39.7261
k = 0.0000-0.5000-0.2500 ( 156 PWs) bands (ev):
8.3852 8.3854 10.5347 10.5348 11.2129 11.2130 11.9400 11.9402
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 39.7261
34.7039 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 10.9353 10.9355 11.8103 11.8105
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 39.6667
31.6521 31.6523 39.6666 39.6668
k = 0.8750 0.3750 0.6250 ( 161 PWs) bands (ev):
9.6578 9.6578 10.6139 10.6140 10.9353 10.9355 11.8103 11.8105
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 39.6669
31.6521 31.6523 39.6665 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 19.1460 19.1461 29.3162 29.3164
12.6588 12.6591 16.6937 16.6938 19.1461 19.1461 29.3162 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 10.1244 11.4259 11.4260 12.4035 12.4037
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
27.2681 27.2683 37.9003 37.9006
k = 1.0000 0.2500 0.7500 ( 166 PWs) bands (ev):
9.6208 9.6208 10.1243 10.1244 11.4259 11.4260 12.4035 12.4037
12.5615 12.5618 14.7946 14.7946 25.8724 25.8726 26.6522 26.6525
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
k =-0.1250 0.6250-0.8750 ( 161 PWs) bands (ev):
10.0013 10.0014 10.2742 10.2743 11.1337 11.1338 12.1352 12.1354
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
k = 0.8750 0.1250 0.6250 ( 161 PWs) bands (ev):
10.0013 10.0014 10.2742 10.2743 11.1337 11.1338 12.1352 12.1354
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
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
12.5656 12.5659 17.1297 17.1298 21.9674 21.9676 24.2091 24.2093
28.8760 28.8763 40.2137 40.2140
12.5657 12.5659 17.1297 17.1298 21.9674 21.9676 24.2091 24.2093
28.8760 28.8763 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
12.5656 12.5659 17.1297 17.1298 21.9674 21.9676 24.2091 24.2093
12.5657 12.5659 17.1298 17.1298 21.9674 21.9676 24.2091 24.2093
28.8760 28.8763 40.2137 40.2140
k =-1.0000-0.2500 0.0000 ( 164 PWs) bands (ev):
9.6012 9.6013 9.9545 9.9546 11.8942 11.8943 12.4340 12.4342
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 37.2967 37.2969
26.0253 26.0255 37.2966 37.2969
k = 0.0000 1.0000-0.2500 ( 164 PWs) bands (ev):
9.6012 9.6013 9.9545 9.9546 11.8942 11.8943 12.4340 12.4342
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 37.2968 37.2969
26.0253 26.0255 37.2966 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
12.8730 12.8733 20.9536 20.9536 20.9539 20.9539 23.1357 23.1358
24.0563 24.0566 44.6545 44.6549
12.8731 12.8733 20.9537 20.9537 20.9539 20.9539 23.1357 23.1358
24.0564 24.0566 44.6545 44.6546
the Fermi energy is 14.4914 ev
! total energy = -87.84038898 Ry
! total energy = -87.84038897 Ry
Harris-Foulkes estimate = -87.84038898 Ry
estimated scf accuracy < 8.6E-09 Ry
estimated scf accuracy < 9.3E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -10.24894428 Ry
hartree contribution = 18.89859052 Ry
xc contribution = -14.05775513 Ry
one-electron contribution = -10.24893208 Ry
hartree contribution = 18.89857531 Ry
xc contribution = -14.05775210 Ry
ewald contribution = -82.43214130 Ry
smearing contrib. (-TS) = -0.00013878 Ry
smearing contrib. (-TS) = -0.00013879 Ry
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
@ -721,42 +723,43 @@
Writing output data file cu.save
PWSCF : 1m34.89s CPU time, 1m37.06s wall time
PWSCF : 1m46.19s CPU time, 1m52.06s wall time
init_run : 3.45s CPU
electrons : 91.20s CPU
init_run : 3.52s CPU
electrons : 102.44s CPU
electrons : 91.20s CPU
c_bands : 74.47s CPU ( 9 calls, 8.274 s avg)
sum_band : 15.12s CPU ( 9 calls, 1.680 s avg)
v_of_rho : 0.19s CPU ( 10 calls, 0.019 s avg)
v_h : 0.05s CPU ( 10 calls, 0.005 s avg)
v_xc : 0.14s CPU ( 10 calls, 0.014 s avg)
newd : 0.85s CPU ( 10 calls, 0.085 s avg)
mix_rho : 0.03s CPU ( 9 calls, 0.003 s avg)
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)
c_bands : 74.47s CPU ( 9 calls, 8.274 s avg)
init_us_2 : 0.30s CPU ( 1121 calls, 0.000 s avg)
ccgdiagg : 55.11s CPU ( 531 calls, 0.104 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)
sum_band : 15.12s CPU ( 9 calls, 1.680 s avg)
becsum : 0.06s CPU ( 531 calls, 0.000 s avg)
addusdens : 1.03s CPU ( 9 calls, 0.114 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)
wfcrot1 : 21.38s CPU ( 531 calls, 0.040 s avg)
h_1psi : 68.71s CPU ( 38101 calls, 0.002 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)
h_1psi : 68.71s CPU ( 38101 calls, 0.002 s avg)
init : 1.68s CPU ( 38101 calls, 0.000 s avg)
firstfft : 36.81s CPU ( 38101 calls, 0.001 s avg)
secondfft : 19.98s CPU ( 38101 calls, 0.001 s avg)
add_vuspsi : 3.52s CPU ( 38101 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)
General routines
ccalbec : 2.82s CPU ( 66113 calls, 0.000 s avg)
cft3 : 0.75s CPU ( 239 calls, 0.003 s avg)
cft3s : 45.75s CPU ( 173720 calls, 0.000 s avg)
interpolate : 0.32s CPU ( 76 calls, 0.004 s avg)
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)

101
examples/example13/reference/cu.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Nov2006 at 3:15:17
Today is 8Feb2007 at 3:12:56
Ultrasoft (Vanderbilt) Pseudopotentials
@ -11,8 +11,8 @@
non-colinear magnetization allowed
Generating pointlists ...
new r_m : 0.291681547239451
Generating pointlists ...
new r_m : 0.2917
bravais-lattice index = 2
@ -26,6 +26,8 @@
beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
Noncollinear calculation without spin-orbit
celldm(1)= 6.730000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -143,7 +145,7 @@
==============================================================================
Starting wfc are atomic + 8 random wfc
total cpu time spent up to now is 3.64 secs
total cpu time spent up to now is 3.52 secs
Self-consistent Calculation
@ -160,7 +162,7 @@
==============================================================================
total cpu time spent up to now is 15.82 secs
total cpu time spent up to now is 15.47 secs
total energy = -87.34572313 Ry
Harris-Foulkes estimate = -87.48172849 Ry
@ -182,7 +184,7 @@
==============================================================================
total cpu time spent up to now is 23.36 secs
total cpu time spent up to now is 22.77 secs
total energy = -87.71580212 Ry
Harris-Foulkes estimate = -87.94173000 Ry
@ -206,7 +208,7 @@
==============================================================================
total cpu time spent up to now is 29.94 secs
total cpu time spent up to now is 29.20 secs
total energy = -87.82273580 Ry
Harris-Foulkes estimate = -87.79539673 Ry
@ -230,7 +232,7 @@
==============================================================================
total cpu time spent up to now is 37.32 secs
total cpu time spent up to now is 36.46 secs
total energy = -87.83586083 Ry
Harris-Foulkes estimate = -87.84567914 Ry
@ -252,7 +254,7 @@
==============================================================================
total cpu time spent up to now is 43.94 secs
total cpu time spent up to now is 42.96 secs
total energy = -87.84026464 Ry
Harris-Foulkes estimate = -87.84018624 Ry
@ -274,7 +276,7 @@
==============================================================================
total cpu time spent up to now is 51.37 secs
total cpu time spent up to now is 49.86 secs
total energy = -87.84038531 Ry
Harris-Foulkes estimate = -87.84037685 Ry
@ -292,11 +294,11 @@
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
polar coord.: r, theta, phi [deg] : 0.000407 90.000000 -180.000000
==============================================================================
total cpu time spent up to now is 58.09 secs
total cpu time spent up to now is 56.33 secs
total energy = -87.84038823 Ry
Harris-Foulkes estimate = -87.84038779 Ry
@ -314,11 +316,11 @@
charge : 9.813861
magnetization : -0.000101 0.000000 0.000000
magnetization/charge: -0.000010 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000101 90.000000 180.000000
polar coord.: r, theta, phi [deg] : 0.000101 90.000000 -180.000000
==============================================================================
total cpu time spent up to now is 65.26 secs
total cpu time spent up to now is 63.40 secs
End of self-consistent calculation
@ -697,48 +699,49 @@
Writing output data file cu.save
PWSCF : 1m 5.49s CPU time, 1m 8.23s wall time
PWSCF : 1m 3.61s CPU time, 1m11.08s wall time
init_run : 3.61s CPU
electrons : 61.62s CPU
init_run : 3.48s CPU
electrons : 59.88s CPU
electrons : 61.62s CPU
c_bands : 47.93s CPU ( 8 calls, 5.991 s avg)
sum_band : 12.40s CPU ( 8 calls, 1.550 s avg)
v_of_rho : 0.14s CPU ( 9 calls, 0.016 s avg)
v_h : 0.02s CPU ( 9 calls, 0.002 s avg)
v_xc : 0.12s CPU ( 9 calls, 0.013 s avg)
newd : 0.74s CPU ( 9 calls, 0.082 s avg)
mix_rho : 0.01s CPU ( 8 calls, 0.001 s avg)
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)
c_bands : 47.93s CPU ( 8 calls, 5.991 s avg)
init_us_2 : 0.25s CPU ( 1003 calls, 0.000 s avg)
cegterg : 47.52s CPU ( 472 calls, 0.101 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)
sum_band : 12.40s CPU ( 8 calls, 1.550 s avg)
becsum : 0.10s CPU ( 472 calls, 0.000 s avg)
addusdens : 0.92s CPU ( 8 calls, 0.115 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)
wfcrot : 2.33s CPU ( 59 calls, 0.039 s avg)
cegterg : 47.52s CPU ( 472 calls, 0.101 s avg)
h_psi : 40.32s CPU ( 1552 calls, 0.026 s avg)
g_psi : 0.27s CPU ( 1021 calls, 0.000 s avg)
diaghg : 4.06s CPU ( 1493 calls, 0.003 s avg)
update : 1.00s CPU ( 1021 calls, 0.001 s avg)
last : 0.46s CPU ( 474 calls, 0.001 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)
h_psi : 40.32s CPU ( 1552 calls, 0.026 s avg)
init : 0.57s CPU ( 1552 calls, 0.000 s avg)
firstfft : 21.49s CPU ( 23007 calls, 0.001 s avg)
secondfft : 14.27s CPU ( 23007 calls, 0.001 s avg)
add_vuspsi : 0.70s CPU ( 1552 calls, 0.000 s avg)
s_psi : 0.98s CPU ( 1552 calls, 0.001 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)
General routines
ccalbec : 0.62s CPU ( 2024 calls, 0.000 s avg)
cft3 : 0.70s CPU ( 214 calls, 0.003 s avg)
cft3s : 29.58s CPU ( 110976 calls, 0.000 s avg)
interpolate : 0.31s CPU ( 68 calls, 0.005 s avg)
davcio : 0.04s CPU ( 1475 calls, 0.000 s avg)
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)

119
examples/example13/reference/fe.angl.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Nov2006 at 3:12:36
Today is 8Feb2007 at 3: 9:27
Ultrasoft (Vanderbilt) Pseudopotentials
@ -11,8 +11,8 @@
non-colinear magnetization allowed
Generating pointlists ...
new r_m : 0.357235479061081
Generating pointlists ...
new r_m : 0.3572
bravais-lattice index = 3
@ -26,6 +26,8 @@
beta = 0.2000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
Noncollinear calculation without spin-orbit
celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -113,7 +115,7 @@
==============================================================================
Starting wfc are atomic + 4 random wfc
total cpu time spent up to now is 1.80 secs
total cpu time spent up to now is 1.78 secs
Self-consistent Calculation
@ -132,7 +134,7 @@
==============================================================================
total cpu time spent up to now is 4.58 secs
total cpu time spent up to now is 4.36 secs
total energy = -55.69286462 Ry
Harris-Foulkes estimate = -55.74057525 Ry
@ -157,7 +159,7 @@
==============================================================================
total cpu time spent up to now is 6.40 secs
total cpu time spent up to now is 6.09 secs
total energy = -55.67993272 Ry
Harris-Foulkes estimate = -55.70225619 Ry
@ -182,7 +184,7 @@
==============================================================================
total cpu time spent up to now is 8.45 secs
total cpu time spent up to now is 7.98 secs
total energy = -55.69822991 Ry
Harris-Foulkes estimate = -55.69349331 Ry
@ -207,7 +209,7 @@
==============================================================================
total cpu time spent up to now is 10.97 secs
total cpu time spent up to now is 10.37 secs
total energy = -55.69935740 Ry
Harris-Foulkes estimate = -55.69891635 Ry
@ -232,7 +234,7 @@
==============================================================================
total cpu time spent up to now is 13.11 secs
total cpu time spent up to now is 12.36 secs
total energy = -55.69964901 Ry
Harris-Foulkes estimate = -55.69965793 Ry
@ -257,7 +259,7 @@
==============================================================================
total cpu time spent up to now is 14.69 secs
total cpu time spent up to now is 14.59 secs
total energy = -55.69967497 Ry
Harris-Foulkes estimate = -55.69967502 Ry
@ -282,7 +284,7 @@
==============================================================================
total cpu time spent up to now is 16.21 secs
total cpu time spent up to now is 16.27 secs
total energy = -55.69966614 Ry
Harris-Foulkes estimate = -55.69967716 Ry
@ -307,7 +309,7 @@
==============================================================================
total cpu time spent up to now is 18.23 secs
total cpu time spent up to now is 18.12 secs
total energy = -55.69968154 Ry
Harris-Foulkes estimate = -55.69968201 Ry
@ -332,7 +334,7 @@
==============================================================================
total cpu time spent up to now is 20.10 secs
total cpu time spent up to now is 20.01 secs
total energy = -55.69968318 Ry
Harris-Foulkes estimate = -55.69968285 Ry
@ -357,7 +359,7 @@
==============================================================================
total cpu time spent up to now is 21.87 secs
total cpu time spent up to now is 21.68 secs
total energy = -55.69968367 Ry
Harris-Foulkes estimate = -55.69968333 Ry
@ -382,7 +384,7 @@
==============================================================================
total cpu time spent up to now is 23.68 secs
total cpu time spent up to now is 23.41 secs
total energy = -55.69968392 Ry
Harris-Foulkes estimate = -55.69968369 Ry
@ -407,7 +409,7 @@
==============================================================================
total cpu time spent up to now is 25.51 secs
total cpu time spent up to now is 25.08 secs
total energy = -55.69968407 Ry
Harris-Foulkes estimate = -55.69968392 Ry
@ -432,7 +434,7 @@
==============================================================================
total cpu time spent up to now is 27.32 secs
total cpu time spent up to now is 26.78 secs
total energy = -55.69968417 Ry
Harris-Foulkes estimate = -55.69968407 Ry
@ -457,7 +459,7 @@
==============================================================================
total cpu time spent up to now is 29.11 secs
total cpu time spent up to now is 28.45 secs
total energy = -55.69968423 Ry
Harris-Foulkes estimate = -55.69968417 Ry
@ -482,7 +484,7 @@
==============================================================================
total cpu time spent up to now is 30.90 secs
total cpu time spent up to now is 30.17 secs
total energy = -55.69968427 Ry
Harris-Foulkes estimate = -55.69968423 Ry
@ -507,7 +509,7 @@
==============================================================================
total cpu time spent up to now is 32.74 secs
total cpu time spent up to now is 31.87 secs
total energy = -55.69968429 Ry
Harris-Foulkes estimate = -55.69968427 Ry
@ -532,7 +534,7 @@
==============================================================================
total cpu time spent up to now is 34.53 secs
total cpu time spent up to now is 33.60 secs
total energy = -55.69968431 Ry
Harris-Foulkes estimate = -55.69968429 Ry
@ -557,7 +559,7 @@
==============================================================================
total cpu time spent up to now is 36.37 secs
total cpu time spent up to now is 35.26 secs
total energy = -55.69968432 Ry
Harris-Foulkes estimate = -55.69968431 Ry
@ -582,7 +584,7 @@
==============================================================================
total cpu time spent up to now is 38.21 secs
total cpu time spent up to now is 36.96 secs
total energy = -55.69968433 Ry
Harris-Foulkes estimate = -55.69968432 Ry
@ -607,7 +609,7 @@
==============================================================================
total cpu time spent up to now is 40.01 secs
total cpu time spent up to now is 38.65 secs
End of self-consistent calculation
@ -743,48 +745,49 @@
Writing output data file fe.save
PWSCF : 40.10s CPU time, 49.36s wall time
PWSCF : 38.73s CPU time, 52.89s wall time
init_run : 1.73s CPU
electrons : 38.21s CPU
init_run : 1.70s CPU
electrons : 36.87s CPU
electrons : 38.21s CPU
c_bands : 27.42s CPU ( 20 calls, 1.371 s avg)
sum_band : 8.62s CPU ( 20 calls, 0.431 s avg)
v_of_rho : 0.23s CPU ( 21 calls, 0.011 s avg)
v_h : 0.02s CPU ( 21 calls, 0.001 s avg)
v_xc : 0.20s CPU ( 21 calls, 0.010 s avg)
newd : 1.10s CPU ( 21 calls, 0.052 s avg)
mix_rho : 0.06s CPU ( 20 calls, 0.003 s avg)
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)
c_bands : 27.42s CPU ( 20 calls, 1.371 s avg)
init_us_2 : 0.18s CPU ( 902 calls, 0.000 s avg)
cegterg : 26.84s CPU ( 440 calls, 0.061 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)
sum_band : 8.62s CPU ( 20 calls, 0.431 s avg)
becsum : 0.07s CPU ( 440 calls, 0.000 s avg)
addusdens : 1.76s CPU ( 20 calls, 0.088 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)
wfcrot : 0.60s CPU ( 22 calls, 0.027 s avg)
cegterg : 26.84s CPU ( 440 calls, 0.061 s avg)
h_psi : 23.19s CPU ( 1197 calls, 0.019 s avg)
g_psi : 0.17s CPU ( 735 calls, 0.000 s avg)
diaghg : 1.53s CPU ( 1175 calls, 0.001 s avg)
update : 0.35s CPU ( 735 calls, 0.000 s avg)
last : 0.19s CPU ( 440 calls, 0.000 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)
h_psi : 23.19s CPU ( 1197 calls, 0.019 s avg)
init : 0.43s CPU ( 1197 calls, 0.000 s avg)
firstfft : 10.82s CPU ( 15654 calls, 0.001 s avg)
secondfft : 9.56s CPU ( 15654 calls, 0.001 s avg)
add_vuspsi : 0.60s CPU ( 1197 calls, 0.001 s avg)
s_psi : 0.70s CPU ( 1197 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)
General routines
ccalbec : 0.50s CPU ( 1637 calls, 0.000 s avg)
ccalbec : 0.51s CPU ( 1637 calls, 0.000 s avg)
cft3 : 0.88s CPU ( 515 calls, 0.002 s avg)
cft3s : 18.84s CPU ( 76860 calls, 0.000 s avg)
interpolate : 0.40s CPU ( 164 calls, 0.002 s avg)
davcio : 0.02s CPU ( 1342 calls, 0.000 s avg)
cft3s : 18.70s CPU ( 76860 calls, 0.000 s avg)
interpolate : 0.36s CPU ( 164 calls, 0.002 s avg)
davcio : 0.01s CPU ( 1342 calls, 0.000 s avg)

67
examples/example13/reference/fe.band.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Nov2006 at 3: 9:51
Today is 8Feb2007 at 3: 6:34
Ultrasoft (Vanderbilt) Pseudopotentials
@ -11,8 +11,8 @@
non-colinear magnetization allowed
Generating pointlists ...
new r_m : 0.357235479061081
Generating pointlists ...
new r_m : 0.3572
bravais-lattice index = 3
@ -26,6 +26,8 @@
beta = 0.2000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
Noncollinear calculation without spin-orbit
celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -108,7 +110,7 @@
Starting wfc are atomic + 4 random wfc
total cpu time spent up to now is 2.02 secs
total cpu time spent up to now is 1.85 secs
Band Structure Calculation
Davidson diagonalization with overlap
@ -135,7 +137,7 @@
WARNING: 1 eigenvalues not converged
ethr = 1.25E-10, avg # of iterations = 25.1
total cpu time spent up to now is 16.84 secs
total cpu time spent up to now is 14.96 secs
End of band structure calculation
@ -281,43 +283,44 @@
Writing output data file fe.save
PWSCF : 16.95s CPU time, 17.34s wall time
PWSCF : 15.06s CPU time, 16.66s wall time
init_run : 1.94s CPU
electrons : 14.82s CPU
init_run : 1.78s CPU
electrons : 13.12s CPU
electrons : 14.82s CPU
c_bands : 14.82s CPU
v_of_rho : 0.02s CPU
v_h : 0.01s CPU
electrons : 13.12s CPU
c_bands : 13.11s CPU
v_of_rho : 0.01s CPU
v_h : 0.00s CPU
v_xc : 0.01s CPU
newd : 0.05s CPU
newd : 0.06s CPU
c_bands : 14.82s CPU
init_us_2 : 0.01s CPU ( 56 calls, 0.000 s avg)
cegterg : 14.79s CPU ( 49 calls, 0.302 s avg)
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)
wfcrot : 0.74s CPU ( 28 calls, 0.026 s avg)
cegterg : 14.79s CPU ( 49 calls, 0.302 s avg)
h_psi : 11.55s CPU ( 781 calls, 0.015 s avg)
g_psi : 0.18s CPU ( 704 calls, 0.000 s avg)
diaghg : 2.05s CPU ( 732 calls, 0.003 s avg)
update : 0.43s CPU ( 704 calls, 0.001 s avg)
last : 0.37s CPU ( 138 calls, 0.003 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)
h_psi : 11.55s CPU ( 781 calls, 0.015 s avg)
init : 0.17s CPU ( 781 calls, 0.000 s avg)
firstfft : 5.83s CPU ( 6829 calls, 0.001 s avg)
secondfft : 4.36s CPU ( 6829 calls, 0.001 s avg)
add_vuspsi : 0.38s CPU ( 781 calls, 0.000 s avg)
s_psi : 0.27s CPU ( 781 calls, 0.000 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)
General routines
ccalbec : 0.15s CPU ( 781 calls, 0.000 s avg)
ccalbec : 0.16s CPU ( 781 calls, 0.000 s avg)
cft3 : 0.03s CPU ( 15 calls, 0.002 s avg)
cft3s : 8.76s CPU ( 27320 calls, 0.000 s avg)
cft3s : 6.47s CPU ( 27320 calls, 0.000 s avg)
interpolate : 0.01s CPU ( 4 calls, 0.003 s avg)
davcio : 0.01s CPU ( 105 calls, 0.000 s avg)
davcio : 0.00s CPU ( 84 calls, 0.000 s avg)

145
examples/example13/reference/fe.pen.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Nov2006 at 3:10: 9
Today is 8Feb2007 at 3: 6:51
Ultrasoft (Vanderbilt) Pseudopotentials
@ -11,8 +11,8 @@
non-colinear magnetization allowed
Generating pointlists ...
new r_m : 0.357235479061081
Generating pointlists ...
new r_m : 0.3572
bravais-lattice index = 3
@ -26,6 +26,8 @@
beta = 0.2000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
Noncollinear calculation without spin-orbit
celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -161,7 +163,7 @@
==============================================================================
Starting wfc are atomic + 4 random wfc
total cpu time spent up to now is 3.43 secs
total cpu time spent up to now is 3.02 secs
Self-consistent Calculation
@ -180,7 +182,7 @@
==============================================================================
total cpu time spent up to now is 11.65 secs
total cpu time spent up to now is 10.74 secs
total energy = -55.70590743 Ry
Harris-Foulkes estimate = -55.76528546 Ry
@ -205,7 +207,7 @@
==============================================================================
total cpu time spent up to now is 16.91 secs
total cpu time spent up to now is 15.66 secs
total energy = -55.68122158 Ry
Harris-Foulkes estimate = -55.71643991 Ry
@ -230,7 +232,7 @@
==============================================================================
total cpu time spent up to now is 22.81 secs
total cpu time spent up to now is 21.20 secs
total energy = -55.69773244 Ry
Harris-Foulkes estimate = -55.69838631 Ry
@ -255,7 +257,7 @@
==============================================================================
total cpu time spent up to now is 30.11 secs
total cpu time spent up to now is 28.18 secs
total energy = -55.69214372 Ry
Harris-Foulkes estimate = -55.69901745 Ry
@ -280,7 +282,7 @@
==============================================================================
total cpu time spent up to now is 36.26 secs
total cpu time spent up to now is 33.98 secs
total energy = -55.69106514 Ry
Harris-Foulkes estimate = -55.69398863 Ry
@ -305,7 +307,7 @@
==============================================================================
total cpu time spent up to now is 42.22 secs
total cpu time spent up to now is 39.61 secs
total energy = -55.69053785 Ry
Harris-Foulkes estimate = -55.69192320 Ry
@ -318,7 +320,7 @@
iteration # 7 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.99E-06, avg # of iterations = 2.8
constraint energy (Ryd) = 1.31110274
constraint energy (Ryd) = 1.31110273
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
@ -330,7 +332,7 @@
==============================================================================
total cpu time spent up to now is 48.73 secs
total cpu time spent up to now is 45.76 secs
total energy = -55.69063471 Ry
Harris-Foulkes estimate = -55.69075684 Ry
@ -343,19 +345,19 @@
iteration # 8 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.09E-06, avg # of iterations = 1.0
constraint energy (Ryd) = 1.69263621
constraint energy (Ryd) = 1.69263628
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.403581
magnetization : 1.794159 0.000000 0.156976
magnetization : 1.794160 0.000000 0.156976
magnetization/charge: 0.280181 0.000000 0.024514
polar coord.: r, theta, phi [deg] : 1.801014 84.999760 0.000000
constrained moment : 0.498097 0.000000 0.043578
==============================================================================
total cpu time spent up to now is 53.95 secs
total cpu time spent up to now is 50.64 secs
total energy = -55.69217510 Ry
Harris-Foulkes estimate = -55.69063719 Ry
@ -368,7 +370,7 @@
iteration # 9 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 9.11E-07, avg # of iterations = 2.0
constraint energy (Ryd) = 1.13900643
constraint energy (Ryd) = 1.13900647
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
@ -380,7 +382,7 @@
==============================================================================
total cpu time spent up to now is 60.01 secs
total cpu time spent up to now is 56.31 secs
total energy = -55.68909852 Ry
Harris-Foulkes estimate = -55.69243509 Ry
@ -393,7 +395,7 @@
iteration # 10 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 9.11E-07, avg # of iterations = 2.4
constraint energy (Ryd) = 1.27117569
constraint energy (Ryd) = 1.27117568
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
@ -405,7 +407,7 @@
==============================================================================
total cpu time spent up to now is 66.87 secs
total cpu time spent up to now is 62.70 secs
total energy = -55.69040402 Ry
Harris-Foulkes estimate = -55.68974796 Ry
@ -418,7 +420,7 @@
iteration # 11 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.21E-07, avg # of iterations = 2.0
constraint energy (Ryd) = 1.25172059
constraint energy (Ryd) = 1.25172060
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
@ -430,7 +432,7 @@
==============================================================================
total cpu time spent up to now is 72.75 secs
total cpu time spent up to now is 68.29 secs
total energy = -55.69034784 Ry
Harris-Foulkes estimate = -55.69044657 Ry
@ -455,7 +457,7 @@
==============================================================================
total cpu time spent up to now is 78.07 secs
total cpu time spent up to now is 73.30 secs
total energy = -55.69031810 Ry
Harris-Foulkes estimate = -55.69034883 Ry
@ -468,7 +470,7 @@
iteration # 13 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.75E-08, avg # of iterations = 1.1
constraint energy (Ryd) = 1.24570623
constraint energy (Ryd) = 1.24570622
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
@ -480,7 +482,7 @@
==============================================================================
total cpu time spent up to now is 83.34 secs
total cpu time spent up to now is 78.20 secs
total energy = -55.69032008 Ry
Harris-Foulkes estimate = -55.69031820 Ry
@ -493,7 +495,7 @@
iteration # 14 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.71E-08, avg # of iterations = 1.0
constraint energy (Ryd) = 1.24538198
constraint energy (Ryd) = 1.24538197
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
@ -505,7 +507,7 @@
==============================================================================
total cpu time spent up to now is 88.55 secs
total cpu time spent up to now is 83.08 secs
total energy = -55.69031890 Ry
Harris-Foulkes estimate = -55.69032012 Ry
@ -518,7 +520,7 @@
iteration # 15 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.04E-08, avg # of iterations = 1.0
constraint energy (Ryd) = 1.24117908
constraint energy (Ryd) = 1.24117909
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
@ -530,7 +532,7 @@
==============================================================================
total cpu time spent up to now is 93.81 secs
total cpu time spent up to now is 87.96 secs
total energy = -55.69029768 Ry
Harris-Foulkes estimate = -55.69031892 Ry
@ -555,7 +557,7 @@
==============================================================================
total cpu time spent up to now is 99.10 secs
total cpu time spent up to now is 92.83 secs
total energy = -55.69029664 Ry
Harris-Foulkes estimate = -55.69029772 Ry
@ -580,7 +582,7 @@
==============================================================================
total cpu time spent up to now is 104.33 secs
total cpu time spent up to now is 97.70 secs
total energy = -55.69029666 Ry
Harris-Foulkes estimate = -55.69029665 Ry
@ -605,7 +607,7 @@
==============================================================================
total cpu time spent up to now is 109.59 secs
total cpu time spent up to now is 102.55 secs
total energy = -55.69029641 Ry
Harris-Foulkes estimate = -55.69029666 Ry
@ -630,7 +632,7 @@
==============================================================================
total cpu time spent up to now is 114.84 secs
total cpu time spent up to now is 107.20 secs
total energy = -55.69029657 Ry
Harris-Foulkes estimate = -55.69029642 Ry
@ -655,7 +657,7 @@
==============================================================================
total cpu time spent up to now is 120.05 secs
total cpu time spent up to now is 111.73 secs
total energy = -55.69029641 Ry
Harris-Foulkes estimate = -55.69029657 Ry
@ -680,7 +682,7 @@
==============================================================================
total cpu time spent up to now is 125.27 secs
total cpu time spent up to now is 116.48 secs
total energy = -55.69029648 Ry
Harris-Foulkes estimate = -55.69029641 Ry
@ -705,7 +707,7 @@
==============================================================================
total cpu time spent up to now is 130.48 secs
total cpu time spent up to now is 121.16 secs
total energy = -55.69029639 Ry
Harris-Foulkes estimate = -55.69029648 Ry
@ -730,7 +732,7 @@
==============================================================================
total cpu time spent up to now is 135.75 secs
total cpu time spent up to now is 125.97 secs
total energy = -55.69029638 Ry
Harris-Foulkes estimate = -55.69029639 Ry
@ -755,7 +757,7 @@
==============================================================================
total cpu time spent up to now is 140.88 secs
total cpu time spent up to now is 130.81 secs
End of self-consistent calculation
@ -1131,48 +1133,49 @@
Writing output data file fe.save
PWSCF : 2m21.13s CPU time, 2m27.42s wall time
PWSCF : 2m11.07s CPU time, 2m36.05s wall time
init_run : 3.36s CPU
electrons : 137.45s CPU
init_run : 2.94s CPU
electrons : 127.79s CPU
electrons : 137.45s CPU
c_bands : 107.62s CPU ( 24 calls, 4.484 s avg)
sum_band : 27.08s CPU ( 24 calls, 1.128 s avg)
electrons : 127.79s CPU
c_bands : 98.47s CPU ( 24 calls, 4.103 s avg)
sum_band : 26.60s CPU ( 24 calls, 1.108 s avg)
v_of_rho : 0.31s CPU ( 25 calls, 0.012 s avg)
v_h : 0.05s CPU ( 25 calls, 0.002 s avg)
v_xc : 0.26s CPU ( 25 calls, 0.010 s avg)
newd : 1.38s CPU ( 25 calls, 0.055 s avg)
mix_rho : 0.10s CPU ( 24 calls, 0.004 s avg)
v_h : 0.06s CPU ( 25 calls, 0.002 s avg)
v_xc : 0.24s CPU ( 25 calls, 0.010 s avg)
newd : 1.36s CPU ( 25 calls, 0.054 s avg)
mix_rho : 0.12s CPU ( 24 calls, 0.005 s avg)
c_bands : 107.62s CPU ( 24 calls, 4.484 s avg)
init_us_2 : 1.05s CPU ( 3430 calls, 0.000 s avg)
cegterg : 104.94s CPU ( 1680 calls, 0.062 s avg)
c_bands : 98.47s CPU ( 24 calls, 4.103 s avg)
init_us_2 : 0.88s CPU ( 3430 calls, 0.000 s avg)
cegterg : 96.01s CPU ( 1680 calls, 0.057 s avg)
sum_band : 27.08s CPU ( 24 calls, 1.128 s avg)
becsum : 0.27s CPU ( 1680 calls, 0.000 s avg)
addusdens : 2.19s CPU ( 24 calls, 0.091 s avg)
sum_band : 26.60s CPU ( 24 calls, 1.108 s avg)
becsum : 0.28s CPU ( 1680 calls, 0.000 s avg)
addusdens : 2.14s CPU ( 24 calls, 0.089 s avg)
wfcrot : 2.16s CPU ( 70 calls, 0.031 s avg)
cegterg : 104.94s CPU ( 1680 calls, 0.062 s avg)
h_psi : 89.98s CPU ( 4472 calls, 0.020 s avg)
g_psi : 0.83s CPU ( 2722 calls, 0.000 s avg)
diaghg : 5.85s CPU ( 4402 calls, 0.001 s avg)
update : 1.79s CPU ( 2722 calls, 0.001 s avg)
last : 1.16s CPU ( 1680 calls, 0.001 s avg)
wfcrot : 1.78s CPU ( 70 calls, 0.025 s avg)
cegterg : 96.01s CPU ( 1680 calls, 0.057 s avg)
h_psi : 81.30s CPU ( 4472 calls, 0.018 s avg)
g_psi : 0.57s CPU ( 2722 calls, 0.000 s avg)
overlap : 2.33s CPU ( 2722 calls, 0.001 s avg)
diaghg : 5.87s CPU ( 4402 calls, 0.001 s avg)
update : 1.46s CPU ( 2722 calls, 0.001 s avg)
last : 0.92s CPU ( 1680 calls, 0.001 s avg)
h_psi : 89.98s CPU ( 4472 calls, 0.020 s avg)
init : 1.23s CPU ( 4472 calls, 0.000 s avg)
firstfft : 43.14s CPU ( 59587 calls, 0.001 s avg)
secondfft : 35.74s CPU ( 59587 calls, 0.001 s avg)
add_vuspsi : 2.16s CPU ( 4472 calls, 0.000 s avg)
s_psi : 2.53s CPU ( 4472 calls, 0.001 s avg)
h_psi : 81.30s CPU ( 4472 calls, 0.018 s avg)
init : 1.06s CPU ( 4472 calls, 0.000 s avg)
firstfft : 40.18s CPU ( 59587 calls, 0.001 s avg)
secondfft : 30.69s CPU ( 59587 calls, 0.001 s avg)
add_vuspsi : 2.39s CPU ( 4472 calls, 0.001 s avg)
s_psi : 3.01s CPU ( 4472 calls, 0.001 s avg)
General routines
ccalbec : 1.62s CPU ( 6152 calls, 0.000 s avg)
cft3 : 1.02s CPU ( 615 calls, 0.002 s avg)
cft3s : 75.34s CPU ( 292304 calls, 0.000 s avg)
interpolate : 0.46s CPU ( 196 calls, 0.002 s avg)
davcio : 0.07s CPU ( 5110 calls, 0.000 s avg)
ccalbec : 1.64s CPU ( 6152 calls, 0.000 s avg)
cft3 : 0.88s CPU ( 615 calls, 0.001 s avg)
cft3s : 69.38s CPU ( 292304 calls, 0.000 s avg)
interpolate : 0.40s CPU ( 196 calls, 0.002 s avg)
davcio : 0.05s CPU ( 5110 calls, 0.000 s avg)

121
examples/example13/reference/fe.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Nov2006 at 3: 9: 8
Today is 8Feb2007 at 3: 5:43
Ultrasoft (Vanderbilt) Pseudopotentials
@ -11,8 +11,8 @@
non-colinear magnetization allowed
Generating pointlists ...
new r_m : 0.357235479061081
Generating pointlists ...
new r_m : 0.3572
bravais-lattice index = 3
@ -26,6 +26,8 @@
beta = 0.2000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
Noncollinear calculation without spin-orbit
celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -111,7 +113,7 @@
==============================================================================
Starting wfc are atomic + 4 random wfc
total cpu time spent up to now is 1.79 secs
total cpu time spent up to now is 1.81 secs
Self-consistent Calculation
@ -128,7 +130,7 @@
==============================================================================
total cpu time spent up to now is 4.53 secs
total cpu time spent up to now is 4.47 secs
total energy = -55.69286462 Ry
Harris-Foulkes estimate = -55.74057525 Ry
@ -150,7 +152,7 @@
==============================================================================
total cpu time spent up to now is 6.30 secs
total cpu time spent up to now is 6.21 secs
total energy = -55.67993272 Ry
Harris-Foulkes estimate = -55.70225619 Ry
@ -172,7 +174,7 @@
==============================================================================
total cpu time spent up to now is 8.23 secs
total cpu time spent up to now is 8.12 secs
total energy = -55.69822991 Ry
Harris-Foulkes estimate = -55.69349331 Ry
@ -194,7 +196,7 @@
==============================================================================
total cpu time spent up to now is 10.76 secs
total cpu time spent up to now is 10.43 secs
total energy = -55.69935740 Ry
Harris-Foulkes estimate = -55.69891635 Ry
@ -216,7 +218,7 @@
==============================================================================
total cpu time spent up to now is 12.81 secs
total cpu time spent up to now is 12.40 secs
total energy = -55.69964901 Ry
Harris-Foulkes estimate = -55.69965793 Ry
@ -238,7 +240,7 @@
==============================================================================
total cpu time spent up to now is 15.05 secs
total cpu time spent up to now is 14.64 secs
total energy = -55.69967497 Ry
Harris-Foulkes estimate = -55.69967502 Ry
@ -260,7 +262,7 @@
==============================================================================
total cpu time spent up to now is 16.79 secs
total cpu time spent up to now is 16.32 secs
total energy = -55.69966614 Ry
Harris-Foulkes estimate = -55.69967716 Ry
@ -282,7 +284,7 @@
==============================================================================
total cpu time spent up to now is 18.70 secs
total cpu time spent up to now is 18.17 secs
total energy = -55.69968154 Ry
Harris-Foulkes estimate = -55.69968201 Ry
@ -304,7 +306,7 @@
==============================================================================
total cpu time spent up to now is 20.61 secs
total cpu time spent up to now is 20.00 secs
total energy = -55.69968318 Ry
Harris-Foulkes estimate = -55.69968285 Ry
@ -326,7 +328,7 @@
==============================================================================
total cpu time spent up to now is 22.37 secs
total cpu time spent up to now is 21.74 secs
total energy = -55.69968367 Ry
Harris-Foulkes estimate = -55.69968333 Ry
@ -348,7 +350,7 @@
==============================================================================
total cpu time spent up to now is 24.12 secs
total cpu time spent up to now is 23.50 secs
total energy = -55.69968392 Ry
Harris-Foulkes estimate = -55.69968369 Ry
@ -370,7 +372,7 @@
==============================================================================
total cpu time spent up to now is 25.90 secs
total cpu time spent up to now is 25.26 secs
total energy = -55.69968407 Ry
Harris-Foulkes estimate = -55.69968392 Ry
@ -392,7 +394,7 @@
==============================================================================
total cpu time spent up to now is 27.69 secs
total cpu time spent up to now is 27.00 secs
total energy = -55.69968417 Ry
Harris-Foulkes estimate = -55.69968407 Ry
@ -414,7 +416,7 @@
==============================================================================
total cpu time spent up to now is 29.45 secs
total cpu time spent up to now is 28.73 secs
total energy = -55.69968423 Ry
Harris-Foulkes estimate = -55.69968417 Ry
@ -436,7 +438,7 @@
==============================================================================
total cpu time spent up to now is 31.18 secs
total cpu time spent up to now is 30.44 secs
total energy = -55.69968427 Ry
Harris-Foulkes estimate = -55.69968423 Ry
@ -458,7 +460,7 @@
==============================================================================
total cpu time spent up to now is 32.91 secs
total cpu time spent up to now is 32.14 secs
total energy = -55.69968429 Ry
Harris-Foulkes estimate = -55.69968427 Ry
@ -480,7 +482,7 @@
==============================================================================
total cpu time spent up to now is 34.67 secs
total cpu time spent up to now is 33.84 secs
total energy = -55.69968431 Ry
Harris-Foulkes estimate = -55.69968429 Ry
@ -502,7 +504,7 @@
==============================================================================
total cpu time spent up to now is 36.38 secs
total cpu time spent up to now is 35.55 secs
total energy = -55.69968432 Ry
Harris-Foulkes estimate = -55.69968431 Ry
@ -524,7 +526,7 @@
==============================================================================
total cpu time spent up to now is 38.14 secs
total cpu time spent up to now is 37.24 secs
total energy = -55.69968433 Ry
Harris-Foulkes estimate = -55.69968432 Ry
@ -546,7 +548,7 @@
==============================================================================
total cpu time spent up to now is 39.87 secs
total cpu time spent up to now is 38.90 secs
End of self-consistent calculation
@ -681,48 +683,49 @@
Writing output data file fe.save
PWSCF : 39.98s CPU time, 43.07s wall time
PWSCF : 39.08s CPU time, 51.44s wall time
init_run : 1.72s CPU
electrons : 38.08s CPU
init_run : 1.73s CPU
electrons : 37.09s CPU
electrons : 38.08s CPU
c_bands : 27.29s CPU ( 20 calls, 1.364 s avg)
sum_band : 8.41s CPU ( 20 calls, 0.421 s avg)
v_of_rho : 0.24s CPU ( 21 calls, 0.011 s avg)
v_h : 0.05s CPU ( 21 calls, 0.002 s avg)
v_xc : 0.19s CPU ( 21 calls, 0.009 s avg)
newd : 1.09s CPU ( 21 calls, 0.052 s avg)
mix_rho : 0.07s CPU ( 20 calls, 0.004 s avg)
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)
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)
c_bands : 27.29s CPU ( 20 calls, 1.364 s avg)
init_us_2 : 0.16s CPU ( 902 calls, 0.000 s avg)
cegterg : 26.69s CPU ( 440 calls, 0.061 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)
sum_band : 8.41s CPU ( 20 calls, 0.421 s avg)
becsum : 0.04s CPU ( 440 calls, 0.000 s avg)
addusdens : 1.83s CPU ( 20 calls, 0.091 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)
wfcrot : 0.58s CPU ( 22 calls, 0.026 s avg)
cegterg : 26.69s CPU ( 440 calls, 0.061 s avg)
h_psi : 22.87s CPU ( 1197 calls, 0.019 s avg)
g_psi : 0.20s CPU ( 735 calls, 0.000 s avg)
diaghg : 1.74s CPU ( 1175 calls, 0.001 s avg)
update : 0.37s CPU ( 735 calls, 0.001 s avg)
last : 0.21s CPU ( 440 calls, 0.000 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)
h_psi : 22.87s CPU ( 1197 calls, 0.019 s avg)
init : 0.37s CPU ( 1197 calls, 0.000 s avg)
firstfft : 10.33s CPU ( 15654 calls, 0.001 s avg)
secondfft : 9.73s CPU ( 15654 calls, 0.001 s avg)
add_vuspsi : 0.72s CPU ( 1197 calls, 0.001 s avg)
s_psi : 0.75s CPU ( 1197 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)
General routines
ccalbec : 0.47s CPU ( 1637 calls, 0.000 s avg)
cft3 : 0.83s CPU ( 515 calls, 0.002 s avg)
cft3s : 20.23s CPU ( 76860 calls, 0.000 s avg)
interpolate : 0.45s CPU ( 164 calls, 0.003 s avg)
davcio : 0.06s CPU ( 1342 calls, 0.000 s avg)
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)
davcio : 0.02s CPU ( 1342 calls, 0.000 s avg)

559
examples/example13/reference/fe.total.out
View File

File diff suppressed because it is too large Load Diff

71
examples/example13/reference/ni.band.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Nov2006 at 3:20:20
Today is 8Feb2007 at 3:18:24
Ultrasoft (Vanderbilt) Pseudopotentials
@ -11,8 +11,8 @@
non-colinear magnetization allowed
Generating pointlists ...
new r_m : 0.291681547239451
Generating pointlists ...
new r_m : 0.2917
bravais-lattice index = 2
@ -26,6 +26,8 @@
beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
Noncollinear calculation without spin-orbit
celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -106,17 +108,17 @@
The potential is recalculated from file :
ni.save/charge-density.xml
it, count 1 0 0
1.00000000000000 2.00000000000000 3.00000000000000
it, count: 1 0 0
1.000000 2.000000 3.000000
Starting wfc are atomic
total cpu time spent up to now is 2.73 secs
total cpu time spent up to now is 2.69 secs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-08, avg # of iterations = 6.6
total cpu time spent up to now is 5.16 secs
total cpu time spent up to now is 5.05 secs
End of band structure calculation
@ -234,43 +236,44 @@
Writing output data file ni.save
PWSCF : 5.23s CPU time, 5.43s wall time
PWSCF : 5.15s CPU time, 6.46s wall time
init_run : 2.64s CPU
electrons : 2.43s CPU
init_run : 2.61s CPU
electrons : 2.36s CPU
electrons : 2.43s CPU
c_bands : 2.43s CPU
v_of_rho : 0.13s CPU
electrons : 2.36s CPU
c_bands : 2.36s CPU
v_of_rho : 0.09s CPU
v_h : 0.01s CPU
v_xc : 0.12s CPU
v_xc : 0.08s CPU
newd : 0.10s CPU
c_bands : 2.43s CPU
init_us_2 : 0.01s CPU ( 56 calls, 0.000 s avg)
cegterg : 2.37s CPU ( 28 calls, 0.085 s avg)
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)
wfcrot : 0.58s CPU ( 28 calls, 0.021 s avg)
cegterg : 2.37s CPU ( 28 calls, 0.085 s avg)
h_psi : 2.52s CPU ( 241 calls, 0.010 s avg)
g_psi : 0.05s CPU ( 185 calls, 0.000 s avg)
diaghg : 0.14s CPU ( 213 calls, 0.001 s avg)
update : 0.06s CPU ( 185 calls, 0.000 s avg)
last : 0.02s CPU ( 57 calls, 0.000 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)
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)
h_psi : 2.52s CPU ( 241 calls, 0.010 s avg)
init : 0.03s CPU ( 241 calls, 0.000 s avg)
firstfft : 1.24s CPU ( 1660 calls, 0.001 s avg)
secondfft : 0.95s CPU ( 1660 calls, 0.001 s avg)
add_vuspsi : 0.10s CPU ( 241 calls, 0.000 s avg)
s_psi : 0.06s CPU ( 241 calls, 0.000 s avg)
h_psi : 2.54s CPU ( 241 calls, 0.011 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)
add_vuspsi : 0.09s CPU ( 241 calls, 0.000 s avg)
s_psi : 0.00s CPU ( 241 calls, 0.000 s avg)
General routines
ccalbec : 0.03s CPU ( 241 calls, 0.000 s avg)
cft3 : 0.08s CPU ( 31 calls, 0.003 s avg)
cft3s : 1.74s CPU ( 6644 calls, 0.000 s avg)
interpolate : 0.00s CPU ( 4 calls, 0.000 s avg)
ccalbec : 0.04s 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)
interpolate : 0.02s CPU ( 4 calls, 0.005 s avg)
davcio : 0.00s CPU ( 84 calls, 0.000 s avg)

133
examples/example13/reference/ni.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Nov2006 at 3:18: 7
Today is 8Feb2007 at 3:16: 4
Ultrasoft (Vanderbilt) Pseudopotentials
@ -11,8 +11,8 @@
non-colinear magnetization allowed
Generating pointlists ...
new r_m : 0.291681547239451
Generating pointlists ...
new r_m : 0.2917
bravais-lattice index = 2
@ -26,6 +26,8 @@
beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
Noncollinear calculation without spin-orbit
celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -222,8 +224,8 @@
Initial potential from superposition of free atoms
starting charge 9.99954, renormalised to 10.00000
it, count 1 0 0
1.00000000000000 2.00000000000000 3.00000000000000
it, count: 1 0 0
1.000000 2.000000 3.000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
@ -235,15 +237,15 @@
==============================================================================
Starting wfc are atomic + 6 random wfc
total cpu time spent up to now is 6.74 secs
total cpu time spent up to now is 6.89 secs
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
it, count 1 0 0
1.00000000000000 2.00000000000000 3.00000000000000
it, count: 1 0 0
1.000000 2.000000 3.000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
@ -254,7 +256,7 @@
==============================================================================
total cpu time spent up to now is 26.93 secs
total cpu time spent up to now is 26.62 secs
total energy = -85.73527056 Ry
Harris-Foulkes estimate = -85.96913600 Ry
@ -266,8 +268,8 @@
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.16E-03, avg # of iterations = 2.0
it, count 1 0 0
1.00000000000000 2.00000000000000 3.00000000000000
it, count: 1 0 0
1.000000 2.000000 3.000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
@ -278,7 +280,7 @@
==============================================================================
total cpu time spent up to now is 42.38 secs
total cpu time spent up to now is 41.87 secs
total energy = -85.80723796 Ry
Harris-Foulkes estimate = -86.01742171 Ry
@ -290,8 +292,8 @@
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.16E-03, avg # of iterations = 1.2
it, count 1 0 0
1.00000000000000 2.00000000000000 3.00000000000000
it, count: 1 0 0
1.000000 2.000000 3.000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
@ -302,7 +304,7 @@
==============================================================================
total cpu time spent up to now is 54.96 secs
total cpu time spent up to now is 54.25 secs
total energy = -85.89137982 Ry
Harris-Foulkes estimate = -85.89085638 Ry
@ -314,8 +316,8 @@
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.63E-06, avg # of iterations = 3.4
it, count 1 0 0
1.00000000000000 2.00000000000000 3.00000000000000
it, count: 1 0 0
1.000000 2.000000 3.000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
@ -326,7 +328,7 @@
==============================================================================
total cpu time spent up to now is 75.96 secs
total cpu time spent up to now is 75.17 secs
total energy = -85.89189534 Ry
Harris-Foulkes estimate = -85.89188962 Ry
@ -338,8 +340,8 @@
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.64E-07, avg # of iterations = 1.0
it, count 1 0 0
1.00000000000000 2.00000000000000 3.00000000000000
it, count: 1 0 0
1.000000 2.000000 3.000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
@ -350,7 +352,7 @@
==============================================================================
total cpu time spent up to now is 88.25 secs
total cpu time spent up to now is 87.35 secs
total energy = -85.89190143 Ry
Harris-Foulkes estimate = -85.89189968 Ry
@ -362,8 +364,8 @@
iteration # 6 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.04E-08, avg # of iterations = 1.8
it, count 1 0 0
1.00000000000000 2.00000000000000 3.00000000000000
it, count: 1 0 0
1.000000 2.000000 3.000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
@ -374,7 +376,7 @@
==============================================================================
total cpu time spent up to now is 101.24 secs
total cpu time spent up to now is 100.20 secs
total energy = -85.89190272 Ry
Harris-Foulkes estimate = -85.89190224 Ry
@ -386,8 +388,8 @@
iteration # 7 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.88E-09, avg # of iterations = 1.6
it, count 1 0 0
1.00000000000000 2.00000000000000 3.00000000000000
it, count: 1 0 0
1.000000 2.000000 3.000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
@ -398,7 +400,7 @@
==============================================================================
total cpu time spent up to now is 113.91 secs
total cpu time spent up to now is 112.84 secs
total energy = -85.89190272 Ry
Harris-Foulkes estimate = -85.89190275 Ry
@ -410,8 +412,8 @@
iteration # 8 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.88E-09, avg # of iterations = 1.1
it, count 1 0 0
1.00000000000000 2.00000000000000 3.00000000000000
it, count: 1 0 0
1.000000 2.000000 3.000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
@ -422,7 +424,7 @@
==============================================================================
total cpu time spent up to now is 126.24 secs
total cpu time spent up to now is 125.01 secs
End of self-consistent calculation
@ -1311,48 +1313,49 @@
Writing output data file ni.save
PWSCF : 2m 6.66s CPU time, 2m12.48s wall time
PWSCF : 2m 5.46s CPU time, 2m19.16s wall time
init_run : 6.65s CPU
electrons : 119.50s CPU
init_run : 6.81s CPU
electrons : 118.13s CPU
electrons : 119.50s CPU
c_bands : 96.36s CPU ( 8 calls, 12.045 s avg)
sum_band : 20.83s CPU ( 8 calls, 2.604 s avg)
v_of_rho : 1.03s CPU ( 9 calls, 0.114 s avg)
v_h : 0.03s CPU ( 9 calls, 0.003 s avg)
v_xc : 1.00s CPU ( 9 calls, 0.111 s avg)
newd : 0.95s CPU ( 9 calls, 0.106 s avg)
mix_rho : 0.01s CPU ( 8 calls, 0.001 s avg)
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)
c_bands : 96.36s CPU ( 8 calls, 12.045 s avg)
init_us_2 : 0.62s CPU ( 2448 calls, 0.000 s avg)
cegterg : 94.73s CPU ( 1152 calls, 0.082 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)
sum_band : 20.83s CPU ( 8 calls, 2.604 s avg)
becsum : 0.30s CPU ( 1152 calls, 0.000 s avg)
addusdens : 1.24s CPU ( 8 calls, 0.155 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)
wfcrot : 4.49s CPU ( 144 calls, 0.031 s avg)
cegterg : 94.73s CPU ( 1152 calls, 0.082 s avg)
h_psi : 80.78s CPU ( 3637 calls, 0.022 s avg)
g_psi : 0.55s CPU ( 2341 calls, 0.000 s avg)
diaghg : 8.26s CPU ( 3493 calls, 0.002 s avg)
update : 1.88s CPU ( 2341 calls, 0.001 s avg)
last : 0.88s CPU ( 1152 calls, 0.001 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)
h_psi : 80.78s CPU ( 3637 calls, 0.022 s avg)
init : 0.92s CPU ( 3637 calls, 0.000 s avg)
firstfft : 39.15s CPU ( 52903 calls, 0.001 s avg)
secondfft : 32.40s CPU ( 52903 calls, 0.001 s avg)
add_vuspsi : 1.92s CPU ( 3637 calls, 0.001 s avg)
s_psi : 2.22s CPU ( 3637 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)
General routines
ccalbec : 1.20s CPU ( 4789 calls, 0.000 s avg)
cft3 : 1.19s CPU ( 359 calls, 0.003 s avg)
cft3s : 66.09s CPU ( 253152 calls, 0.000 s avg)
interpolate : 0.29s CPU ( 68 calls, 0.004 s avg)
davcio : 0.05s CPU ( 3600 calls, 0.000 s avg)
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)

407
examples/example13/reference/o2.relax.out
View File

File diff suppressed because it is too large Load Diff