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Fixed bug in ESM with spin polarization. Parallelized ESM output routine. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8182 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
brandoncwood 2011-10-06 07:06:12 +00:00
parent 378594c8ee
commit 8c4c16878e
8 changed files with 4352 additions and 4348 deletions
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PW/esm.f90
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examples/ESM_example/reference/Al111.bc2.out
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examples/ESM_example/reference/Al111.bc2_efield.out
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examples/ESM_example/reference/Al111.bc3.out
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examples/ESM_example/reference/Al111.bc3_m005.out
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examples/ESM_example/reference/Al111.bc3_p005.out
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examples/ESM_example/reference/H2O.bc1.out
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@ -1,5 +1,5 @@
Program PWSCF v.4.3.2 starts on 11Aug2011 at 16: 6:34
Program PWSCF v.4.3.2 starts on 5Oct2011 at 23:29: 8
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -25,7 +25,7 @@
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
@ -33,7 +33,7 @@
Max 534 266 68 38218 13546 1700
Sum 6369 3181 793 458581 162113 20303
Tot 3185 1591 397
bravais-lattice index = 6
@ -57,7 +57,7 @@
ESM offset from cell edge (a.u.) = 0.00
grid points for fit at edges = 4
Boundary Conditions: Vacuum-Slab-Vacuum
celldm(1)= 20.000000 celldm(2)= 0.000000 celldm(3)= 1.200000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -74,7 +74,7 @@
PseudoPot. # 1 for H read from file:
/p/lscratcha/wood37/data/esm_code_081011/espresso/pseudo/H.pbe-rrkjus.UPF
/p/lscratchd/wood37/data/old_scratcha/esm_code_svn/trunk/espresso/pseudo/H.pbe-rrkjus.UPF
MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563
Pseudo is Ultrasoft, Zval = 1.0
Generated by new atomic code, or converted to UPF format
@ -85,7 +85,7 @@
PseudoPot. # 2 for O read from file:
/p/lscratcha/wood37/data/esm_code_081011/espresso/pseudo/O.pbe-rrkjus.UPF
/p/lscratchd/wood37/data/old_scratcha/esm_code_svn/trunk/espresso/pseudo/O.pbe-rrkjus.UPF
MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
@ -103,6 +103,8 @@
No symmetry found
Cartesian axes
site n. atom positions (alat units)
@ -138,9 +140,9 @@
negative rho (up, down): 0.113E-02 0.000E+00
Starting wfc are 6 atomic + 2 random wfc
total cpu time spent up to now is 1.2 secs
total cpu time spent up to now is 1.6 secs
per-process dynamical memory: 31.6 Mb
per-process dynamical memory: 20.1 Mb
Self-consistent Calculation
@ -150,7 +152,7 @@
negative rho (up, down): 0.622E-03 0.000E+00
total cpu time spent up to now is 1.7 secs
total cpu time spent up to now is 2.2 secs
total energy = -34.15627432 Ry
Harris-Foulkes estimate = -34.57455142 Ry
@ -162,7 +164,7 @@
negative rho (up, down): 0.144E-02 0.000E+00
total cpu time spent up to now is 2.1 secs
total cpu time spent up to now is 2.7 secs
total energy = -34.24785539 Ry
Harris-Foulkes estimate = -34.29769843 Ry
@ -174,7 +176,7 @@
negative rho (up, down): 0.119E-02 0.000E+00
total cpu time spent up to now is 2.5 secs
total cpu time spent up to now is 3.2 secs
total energy = -34.25151232 Ry
Harris-Foulkes estimate = -34.26073015 Ry
@ -186,7 +188,7 @@
negative rho (up, down): 0.658E-03 0.000E+00
total cpu time spent up to now is 2.9 secs
total cpu time spent up to now is 3.8 secs
total energy = -34.25308520 Ry
Harris-Foulkes estimate = -34.25312648 Ry
@ -198,7 +200,7 @@
negative rho (up, down): 0.386E-03 0.000E+00
total cpu time spent up to now is 3.3 secs
total cpu time spent up to now is 4.3 secs
total energy = -34.25321462 Ry
Harris-Foulkes estimate = -34.25321556 Ry
@ -210,7 +212,7 @@
negative rho (up, down): 0.367E-03 0.000E+00
total cpu time spent up to now is 3.8 secs
total cpu time spent up to now is 4.8 secs
total energy = -34.25323032 Ry
Harris-Foulkes estimate = -34.25322155 Ry
@ -222,7 +224,7 @@
negative rho (up, down): 0.290E-03 0.000E+00
total cpu time spent up to now is 4.0 secs
total cpu time spent up to now is 5.2 secs
End of self-consistent calculation
@ -248,186 +250,185 @@
========================
z (A) rho (e) Avg v_hartree Avg v_local Avg v_hart+v_loc
(eV/A) (eV/A) (eV/A)
(eV) (eV) (eV)
==========================================================================
-6.244 0.00000 -75.1158187 75.2654823 0.1496636
-6.138 0.00001 -74.9101493 75.1901488 0.2799994
-6.033 0.00000 -74.2989695 74.6714651 0.3724956
-5.927 0.00000 -73.2430449 73.6503347 0.4072897
-5.821 0.00000 -71.9506289 72.3581435 0.4075147
-5.715 0.00000 -70.6580906 71.0653801 0.4072896
-5.609 0.00000 -69.3660289 69.7735277 0.4074989
-5.503 0.00000 -68.0731635 68.4804715 0.4073080
-5.398 0.00000 -66.7813874 67.1888541 0.4074668
-5.292 0.00000 -65.4882934 65.8956294 0.4073360
-5.186 0.00000 -64.1966807 64.6041092 0.4074285
-5.080 0.00000 -62.9034969 63.3108600 0.4073631
-4.974 0.00000 -61.6119002 62.0192944 0.4073942
-4.868 0.00000 -60.3187744 60.7261545 0.4073801
-4.763 0.00001 -59.0270540 59.4344243 0.4073704
-4.657 0.00001 -57.7341105 58.1414920 0.4073815
-4.551 0.00001 -56.4421640 56.8495231 0.4073591
-4.445 0.00001 -55.1494784 55.5568464 0.4073680
-4.339 0.00001 -53.8572611 54.2646187 0.4073576
-4.233 0.00001 -52.5648468 52.9721909 0.4073441
-4.128 0.00001 -51.2723770 51.6797356 0.4073586
-4.022 0.00001 -49.9801875 50.3875043 0.4073168
-3.916 0.00002 -48.6875375 49.0948908 0.4073533
-3.810 0.00002 -47.3954824 47.8027748 0.4072923
-3.704 0.00003 -46.1027569 46.5100906 0.4073337
-3.598 0.00004 -44.8107286 45.2180013 0.4072727
-3.493 0.00006 -43.5180378 43.9253311 0.4072933
-3.387 0.00007 -42.2259394 42.6331922 0.4072528
-3.281 0.00010 -40.9333723 41.3406005 0.4072281
-3.175 0.00015 -39.6411425 40.0483618 0.4072193
-3.069 0.00022 -38.3487509 38.7558830 0.4071321
-2.963 0.00030 -37.0563824 37.4635261 0.4071438
-2.858 0.00040 -35.7641785 36.1711634 0.4069849
-2.752 0.00055 -34.4717207 34.8786990 0.4069782
-2.646 0.00078 -33.1796859 33.5864301 0.4067442
-2.540 0.00113 -31.8872432 32.2938893 0.4066461
-2.434 0.00164 -30.5953667 31.0016770 0.4063102
-2.328 0.00232 -29.3031111 29.7091005 0.4059894
-2.223 0.00321 -28.0114488 28.4169034 0.4054546
-2.117 0.00449 -26.7196297 27.1243310 0.4047013
-2.011 0.00639 -25.4283685 25.8321125 0.4037440
-1.905 0.00928 -24.1373800 24.5395772 0.4021972
-1.799 0.01347 -22.8470177 23.2473087 0.4002910
-1.693 0.01934 -21.5576396 21.9548354 0.3971958
-1.588 0.02750 -20.2693067 20.6624947 0.3931880
-1.482 0.03933 -18.9830789 19.3701045 0.3870256
-1.376 0.05718 -17.6990507 18.0776702 0.3786195
-1.270 0.08440 -16.4191763 16.7853874 0.3662111
-1.164 0.12501 -15.1444179 15.4928292 0.3484113
-1.058 0.18423 -13.8782159 14.2006945 0.3224786
-0.953 0.27089 -12.6237459 12.9079530 0.2842070
-0.847 0.40123 -11.3872472 11.6160724 0.2288251
-0.741 0.60121 -10.1769173 10.3229161 0.1459988
-0.635 0.90256 -9.0060025 9.0341286 0.0281261
-0.529 1.34580 -7.8942618 7.7427000 -0.1515618
-0.423 1.96446 -6.8702651 6.4244610 -0.4458041
-0.318 2.69279 -5.9741352 5.1222381 -0.8518971
-0.212 3.29941 -5.2510087 3.9750577 -1.2759510
-0.106 3.60114 -4.7397121 3.1124715 -1.6272406
0.000 3.72620 -4.4597708 2.6000448 -1.8597260
0.106 3.83625 -4.4210095 2.4536219 -1.9673876
0.212 3.77841 -4.6289383 2.6772287 -1.9517096
0.318 3.38197 -5.0793302 3.2824510 -1.7968791
0.423 2.75158 -5.7468523 4.1901133 -1.5567389
0.529 2.08529 -6.5920407 5.2719267 -1.3201140
0.635 1.49925 -7.5725142 6.4716509 -1.1008633
0.741 1.03807 -8.6503644 7.7592502 -0.8911142
0.847 0.70656 -9.7962738 9.0647949 -0.7314789
0.953 0.48117 -10.9880751 10.3551173 -0.6329578
1.058 0.32886 -12.2117385 11.6474087 -0.5643298
1.164 0.22484 -13.4565222 12.9394286 -0.5170936
1.270 0.15331 -14.7163744 14.2320421 -0.4843323
1.376 0.10457 -15.9859405 15.5243590 -0.4615814
1.482 0.07194 -17.2625876 16.8166683 -0.4459193
1.588 0.05016 -18.5438016 18.1092603 -0.4345413
1.693 0.03535 -19.8283235 19.4013390 -0.4269845
1.799 0.02491 -21.1152388 20.6941106 -0.4211282
1.905 0.01745 -22.4035841 21.9860687 -0.4175153
2.011 0.01217 -23.6933612 23.2788996 -0.4144616
2.117 0.00857 -24.9835658 24.5708604 -0.4127054
2.223 0.00613 -26.2747464 25.8636297 -0.4111167
2.328 0.00444 -27.5658962 27.1557050 -0.4101912
2.434 0.00320 -28.8577478 28.4483159 -0.4094319
2.540 0.00226 -30.1494477 29.7405822 -0.4088655
2.646 0.00159 -31.4415719 31.0329829 -0.4085889
2.752 0.00112 -32.7336313 32.3254646 -0.4081666
2.858 0.00082 -34.0258067 33.6176596 -0.4081471
2.963 0.00060 -35.3181265 34.9103241 -0.4078024
3.069 0.00044 -36.6102624 36.2023720 -0.4078903
3.175 0.00031 -37.9027698 37.4951385 -0.4076313
3.281 0.00022 -39.1948574 38.7871373 -0.4077202
3.387 0.00015 -40.4874665 40.0798968 -0.4075697
3.493 0.00012 -41.7795492 41.3719589 -0.4075903
3.598 0.00009 -43.0721642 42.6646028 -0.4075614
3.704 0.00007 -44.3643145 43.9568259 -0.4074886
3.810 0.00005 -45.6568448 45.2492739 -0.4075709
3.916 0.00003 -46.9491333 46.5417151 -0.4074181
4.022 0.00003 -48.2415106 47.8339376 -0.4075730
4.128 0.00002 -49.5339792 49.1265964 -0.4073828
4.233 0.00002 -50.8261775 50.4186246 -0.4075529
4.339 0.00001 -52.1188234 51.7114399 -0.4073835
4.445 0.00001 -53.4108690 53.0033615 -0.4075076
4.551 0.00001 -54.7036386 54.2962240 -0.4074146
4.657 0.00001 -55.9956071 55.5881639 -0.4074431
4.763 0.00001 -57.2884040 56.8809401 -0.4074640
4.868 0.00001 -58.5804045 58.1730324 -0.4073721
4.974 0.00001 -59.8731117 59.4655959 -0.4075158
5.080 0.00000 -61.1652613 60.7579514 -0.4073099
5.186 0.00001 -62.4577683 62.0502139 -0.4075544
5.292 0.00000 -63.7501627 63.3428927 -0.4072700
5.398 0.00000 -65.0423948 64.6348266 -0.4075682
5.503 0.00000 -66.3350822 65.9278216 -0.4072606
5.609 0.00000 -67.6270216 67.2194694 -0.4075522
5.715 0.00000 -68.9199868 68.5127041 -0.4072827
5.821 0.00000 -70.2116815 69.8041717 -0.4075099
5.927 0.00000 -71.5048452 71.0975150 -0.4073302
6.033 0.00000 -72.7095569 72.3371177 -0.3724392
6.138 0.00000 -73.7150891 73.4350123 -0.2800768
6.244 0.00000 -74.4773497 74.3277727 -0.1495770
6.350 0.00000 -74.9588464 74.9588008 -0.0000456
-6.244 0.00000 -39.7495793 39.8287778 0.0791986
-6.138 0.00001 -39.6407437 39.7889130 0.1481693
-6.033 0.00000 -39.3173213 39.5144375 0.1971162
-5.927 0.00000 -38.7585501 38.9740785 0.2155284
-5.821 0.00000 -38.0746329 38.2902804 0.2156475
-5.715 0.00000 -37.3906511 37.6061795 0.2155284
-5.609 0.00000 -36.7069215 36.9225606 0.2156391
-5.503 0.00000 -36.0227667 36.2383048 0.2155381
-5.398 0.00000 -35.3391882 35.5548103 0.2156221
-5.292 0.00000 -34.6549123 34.8704652 0.2155529
-5.186 0.00000 -33.9714203 34.1870222 0.2156019
-5.080 0.00000 -33.2870969 33.5026641 0.2155673
-4.974 0.00000 -32.6036134 32.8191971 0.2155837
-4.868 0.00000 -31.9193206 32.1348969 0.2155763
-4.763 0.00001 -31.2357716 31.4513428 0.2155711
-4.657 0.00001 -30.5515755 30.7671525 0.2155770
-4.551 0.00001 -29.8679068 30.0834719 0.2155651
-4.445 0.00001 -29.1838471 29.3994169 0.2155699
-4.339 0.00001 -28.5000351 28.7155994 0.2155644
-4.233 0.00001 -27.8161189 28.0316761 0.2155572
-4.128 0.00001 -27.1321734 27.3477382 0.2155649
-4.022 0.00001 -26.4483761 26.6639189 0.2155427
-3.916 0.00002 -25.7643352 25.9798973 0.2155621
-3.810 0.00002 -25.0806091 25.2961389 0.2155298
-3.704 0.00003 -24.3965282 24.6120799 0.2155517
-3.598 0.00004 -23.7128163 23.9283357 0.2155194
-3.493 0.00006 -23.0287538 23.2442841 0.2155303
-3.387 0.00007 -22.3450048 22.5605137 0.2155089
-3.281 0.00010 -21.6610077 21.8765036 0.2154958
-3.175 0.00015 -20.9771891 21.1926803 0.2154912
-3.069 0.00022 -20.2932850 20.5087300 0.2154450
-2.963 0.00030 -19.6093930 19.8248442 0.2154512
-2.858 0.00040 -18.9255881 19.1409553 0.2153672
-2.752 0.00055 -18.2416490 18.4570126 0.2153636
-2.646 0.00078 -17.5579336 17.7731733 0.2152398
-2.540 0.00113 -16.8740024 17.0891902 0.2151878
-2.434 0.00164 -16.1903708 16.4053809 0.2150101
-2.328 0.00232 -15.5065385 15.7213789 0.2148403
-2.223 0.00321 -14.8230203 15.0375776 0.2145573
-2.117 0.00449 -14.1394191 14.3535778 0.2141587
-2.011 0.00639 -13.4561131 13.6697652 0.2136521
-1.905 0.00928 -12.7729513 12.9857849 0.2128336
-1.799 0.01347 -12.0901210 12.3019459 0.2118249
-1.693 0.01934 -11.4078116 11.6179985 0.2101869
-1.588 0.02750 -10.7260551 10.9341213 0.2080661
-1.482 0.03933 -10.0454127 10.2502179 0.2048051
-1.376 0.05718 -9.3659342 9.5662911 0.2003568
-1.270 0.08440 -8.6886539 8.8824445 0.1937906
-1.164 0.12501 -8.0140808 8.1984521 0.1843713
-1.058 0.18423 -7.3440355 7.5146839 0.1706483
-0.953 0.27089 -6.6801986 6.8305945 0.1503959
-0.847 0.40123 -6.0258717 6.1469607 0.1210890
-0.741 0.60121 -5.3853927 5.4626519 0.0772593
-0.635 0.90256 -4.7657713 4.7806550 0.0148837
-0.529 1.34580 -4.1774634 4.0972604 -0.0802031
-0.423 1.96446 -3.6355877 3.3996783 -0.2359094
-0.318 2.69279 -3.1613762 2.7105717 -0.4508045
-0.212 3.29941 -2.7787141 2.1035099 -0.6752042
-0.106 3.60114 -2.5081476 1.6470490 -0.8610986
0.000 3.72620 -2.3600091 1.3758844 -0.9841246
0.106 3.83625 -2.3394975 1.2984008 -1.0410967
0.212 3.77841 -2.4495287 1.4167284 -1.0328003
0.318 3.38197 -2.6878658 1.7369983 -0.9508675
0.423 2.75158 -3.0411032 2.2173125 -0.8237908
0.529 2.08529 -3.4883577 2.7897835 -0.6985742
0.635 1.49925 -4.0072019 3.4246502 -0.5825518
0.741 1.03807 -4.5775757 4.1060184 -0.4715573
0.847 0.70656 -5.1839648 4.7968828 -0.3870820
0.953 0.48117 -5.8146389 5.4796921 -0.3349468
1.058 0.32886 -6.4621737 6.1635432 -0.2986305
1.164 0.22484 -7.1208849 6.8472507 -0.2736342
1.270 0.15331 -7.7875699 7.5312723 -0.2562976
1.376 0.10457 -8.4593953 8.2151370 -0.2442584
1.482 0.07194 -9.1349679 8.8989976 -0.2359704
1.588 0.05016 -9.8129572 9.5830078 -0.2299494
1.693 0.03535 -10.4926969 10.2667464 -0.2259504
1.799 0.02491 -11.1737031 10.9508517 -0.2228514
1.905 0.01745 -11.8554661 11.6345265 -0.2209396
2.011 0.01217 -12.5379868 12.3186631 -0.2193236
2.117 0.00857 -13.2207336 13.0023393 -0.2183943
2.223 0.00613 -13.9039970 13.6864434 -0.2175536
2.328 0.00444 -14.5872440 14.3701802 -0.2170638
2.434 0.00320 -15.2708624 15.0542004 -0.2166620
2.540 0.00226 -15.9544006 15.7380383 -0.2163623
2.646 0.00159 -16.6381632 16.4219473 -0.2162159
2.752 0.00112 -17.3218916 17.1058991 -0.2159925
2.858 0.00082 -18.0056814 17.7896993 -0.2159821
2.963 0.00060 -18.6895476 18.4737479 -0.2157997
3.069 0.00044 -19.3733164 19.1574702 -0.2158463
3.175 0.00031 -20.0572819 19.8415727 -0.2157092
3.281 0.00022 -20.7410253 20.5252690 -0.2157562
3.387 0.00015 -21.4250445 21.2093679 -0.2156766
3.493 0.00012 -22.1087852 21.8930977 -0.2156875
3.598 0.00009 -22.7928076 22.5771354 -0.2156722
3.704 0.00007 -23.4765841 23.2609504 -0.2156337
3.810 0.00005 -24.1605617 23.9448845 -0.2156772
3.916 0.00003 -24.8444113 24.6288149 -0.2155964
4.022 0.00003 -25.5283079 25.3126296 -0.2156783
4.128 0.00002 -26.2122528 25.9966751 -0.2155777
4.233 0.00002 -26.8960547 26.6803870 -0.2156677
4.339 0.00001 -27.5800935 27.3645154 -0.2155780
4.445 0.00001 -28.2638146 28.0481709 -0.2156437
4.551 0.00001 -28.9479188 28.7323242 -0.2155945
4.657 0.00001 -29.6315990 29.4159894 -0.2156096
4.763 0.00001 -30.3157177 30.1000971 -0.2156206
4.868 0.00001 -30.9994149 30.7838429 -0.2155720
4.974 0.00001 -31.6834861 31.4678380 -0.2156480
5.080 0.00000 -32.3672622 32.1517231 -0.2155391
5.186 0.00001 -33.0512275 32.8355590 -0.2156685
5.292 0.00000 -33.7351332 33.5196151 -0.2155180
5.398 0.00000 -34.4189529 34.2032771 -0.2156758
5.503 0.00000 -35.1030136 34.8875006 -0.2155130
5.609 0.00000 -35.7866785 35.5710112 -0.2156673
5.715 0.00000 -36.4708862 36.2553615 -0.2155247
5.821 0.00000 -37.1544216 36.9387767 -0.2156449
5.927 0.00000 -37.8387344 37.6231845 -0.2155498
6.033 0.00000 -38.4762404 38.2791540 -0.1970864
6.138 0.00000 -39.0083451 38.8601348 -0.1482102
6.244 0.00000 -39.4117160 39.3325633 -0.0791527
6.350 0.00000 -39.6665131 39.6664890 -0.0000241
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = -0.00069488 -0.00020715 0.00047039
atom 2 type 1 force = 0.00031216 0.00003558 -0.00026426
atom 3 type 1 force = 0.00038272 0.00017157 -0.00020613
atom 1 type 2 force = -0.00149574 -0.00022438 -0.00014122
atom 2 type 1 force = 0.00084541 -0.00065028 0.00008739
atom 3 type 1 force = 0.00065033 0.00087467 0.00005383
Total force = 0.000467 Total SCF correction = 0.000071
SCF correction compared to forces is large: reduce conv_thr to get better values
Total force = 0.001091 Total SCF correction = 0.000071
Writing output data file H2O.save
init_run : 0.99s CPU 1.05s WALL ( 1 calls)
electrons : 2.45s CPU 2.99s WALL ( 1 calls)
forces : 0.46s CPU 0.47s WALL ( 1 calls)
init_run : 1.35s CPU 1.40s WALL ( 1 calls)
electrons : 2.72s CPU 3.65s WALL ( 1 calls)
forces : 0.59s CPU 0.61s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.47s CPU 0.49s WALL ( 1 calls)
wfcinit : 0.01s CPU 0.02s WALL ( 1 calls)
potinit : 0.65s CPU 0.66s WALL ( 1 calls)
Called by electrons:
c_bands : 0.31s CPU 0.38s WALL ( 7 calls)
sum_band : 0.43s CPU 0.48s WALL ( 7 calls)
v_of_rho : 0.83s CPU 0.95s WALL ( 8 calls)
newd : 0.24s CPU 0.29s WALL ( 8 calls)
mix_rho : 0.11s CPU 0.12s WALL ( 7 calls)
c_bands : 0.39s CPU 0.45s WALL ( 7 calls)
sum_band : 0.50s CPU 0.53s WALL ( 7 calls)
v_of_rho : 1.20s CPU 1.29s WALL ( 8 calls)
newd : 0.33s CPU 0.42s WALL ( 8 calls)
mix_rho : 0.12s CPU 0.13s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 15 calls)
regterg : 0.31s CPU 0.38s WALL ( 7 calls)
init_us_2 : 0.01s CPU 0.01s WALL ( 15 calls)
regterg : 0.38s CPU 0.45s WALL ( 7 calls)
Called by *egterg:
h_psi : 0.27s CPU 0.34s WALL ( 42 calls)
h_psi : 0.34s CPU 0.39s WALL ( 42 calls)
s_psi : 0.00s CPU 0.00s WALL ( 42 calls)
g_psi : 0.00s CPU 0.00s WALL ( 34 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 41 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 42 calls)
add_vuspsi : 0.01s CPU 0.00s WALL ( 42 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 53 calls)
fft : 0.79s CPU 0.89s WALL ( 128 calls)
ffts : 0.02s CPU 0.02s WALL ( 15 calls)
fftw : 0.22s CPU 0.28s WALL ( 244 calls)
interpolate : 0.12s CPU 0.15s WALL ( 15 calls)
davcio : 0.00s CPU 0.00s WALL ( 7 calls)
Parallel routines
fft_scatter : 0.39s CPU 0.45s WALL ( 387 calls)
PWSCF : 4.09s CPU 5.07s WALL
calbec : 0.01s CPU 0.02s WALL ( 53 calls)
fft : 0.91s CPU 0.98s WALL ( 128 calls)
ffts : 0.03s CPU 0.03s WALL ( 15 calls)
fftw : 0.27s CPU 0.33s WALL ( 244 calls)
interpolate : 0.14s CPU 0.16s WALL ( 15 calls)
davcio : 0.00s CPU 0.01s WALL ( 7 calls)
This run was terminated on: 16: 6:39 11Aug2011
Parallel routines
fft_scatter : 0.41s CPU 0.46s WALL ( 387 calls)
PWSCF : 4.85s CPU 6.09s WALL
This run was terminated on: 23:29:14 5Oct2011
=------------------------------------------------------------------------------=
JOB DONE.

334
examples/ESM_example/reference/H2O.noesm.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.4.3.2 starts on 11Aug2011 at 16: 6:26
Program PWSCF v.4.3.2 starts on 5Oct2011 at 23:28:59
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -25,7 +25,7 @@
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
@ -33,7 +33,7 @@
Max 534 266 68 38218 13546 1700
Sum 6369 3181 793 458581 162113 20303
Tot 3185 1591 397
bravais-lattice index = 6
@ -57,7 +57,7 @@
ESM offset from cell edge (a.u.) = 0.00
grid points for fit at edges = 4
Ordinary Periodic Boundary Conditions
celldm(1)= 20.000000 celldm(2)= 0.000000 celldm(3)= 1.200000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -74,7 +74,7 @@
PseudoPot. # 1 for H read from file:
/p/lscratcha/wood37/data/esm_code_081011/espresso/pseudo/H.pbe-rrkjus.UPF
/p/lscratchd/wood37/data/old_scratcha/esm_code_svn/trunk/espresso/pseudo/H.pbe-rrkjus.UPF
MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563
Pseudo is Ultrasoft, Zval = 1.0
Generated by new atomic code, or converted to UPF format
@ -85,7 +85,7 @@
PseudoPot. # 2 for O read from file:
/p/lscratcha/wood37/data/esm_code_081011/espresso/pseudo/O.pbe-rrkjus.UPF
/p/lscratchd/wood37/data/old_scratcha/esm_code_svn/trunk/espresso/pseudo/O.pbe-rrkjus.UPF
MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
@ -103,6 +103,8 @@
No symmetry found
Cartesian axes
site n. atom positions (alat units)
@ -138,9 +140,9 @@
negative rho (up, down): 0.113E-02 0.000E+00
Starting wfc are 6 atomic + 2 random wfc
total cpu time spent up to now is 1.6 secs
total cpu time spent up to now is 2.0 secs
per-process dynamical memory: 31.6 Mb
per-process dynamical memory: 20.1 Mb
Self-consistent Calculation
@ -150,7 +152,7 @@
negative rho (up, down): 0.623E-03 0.000E+00
total cpu time spent up to now is 2.1 secs
total cpu time spent up to now is 2.6 secs
total energy = -34.15557184 Ry
Harris-Foulkes estimate = -34.57481913 Ry
@ -162,7 +164,7 @@
negative rho (up, down): 0.150E-02 0.000E+00
total cpu time spent up to now is 2.5 secs
total cpu time spent up to now is 3.1 secs
total energy = -34.24883149 Ry
Harris-Foulkes estimate = -34.29905044 Ry
@ -174,7 +176,7 @@
negative rho (up, down): 0.127E-02 0.000E+00
total cpu time spent up to now is 2.9 secs
total cpu time spent up to now is 3.6 secs
total energy = -34.25169975 Ry
Harris-Foulkes estimate = -34.26169378 Ry
@ -186,7 +188,7 @@
negative rho (up, down): 0.569E-03 0.000E+00
total cpu time spent up to now is 3.3 secs
total cpu time spent up to now is 4.1 secs
total energy = -34.25342754 Ry
Harris-Foulkes estimate = -34.25350199 Ry
@ -198,7 +200,7 @@
negative rho (up, down): 0.536E-03 0.000E+00
total cpu time spent up to now is 3.7 secs
total cpu time spent up to now is 4.6 secs
total energy = -34.25355778 Ry
Harris-Foulkes estimate = -34.25352907 Ry
@ -210,7 +212,7 @@
negative rho (up, down): 0.396E-03 0.000E+00
total cpu time spent up to now is 4.2 secs
total cpu time spent up to now is 5.1 secs
total energy = -34.25356908 Ry
Harris-Foulkes estimate = -34.25356697 Ry
@ -222,7 +224,7 @@
negative rho (up, down): 0.334E-03 0.000E+00
total cpu time spent up to now is 4.6 secs
total cpu time spent up to now is 5.6 secs
total energy = -34.25356990 Ry
Harris-Foulkes estimate = -34.25357033 Ry
@ -234,7 +236,7 @@
negative rho (up, down): 0.290E-03 0.000E+00
total cpu time spent up to now is 4.8 secs
total cpu time spent up to now is 5.9 secs
End of self-consistent calculation
@ -260,129 +262,129 @@
========================
z (A) rho (e) Avg v_hartree Avg v_local Avg v_hart+v_loc
(eV/A) (eV/A) (eV/A)
(eV) (eV) (eV)
==========================================================================
-6.244 0.00000 -12.7096695 12.8920512 0.1823818
-6.138 0.00001 -12.6917487 12.8809262 0.1891775
-6.033 0.00000 -12.6522884 12.8484405 0.1961521
-5.927 0.00000 -12.5912885 12.7942579 0.2029694
-5.821 0.00000 -12.5087491 12.7186576 0.2099085
-5.715 0.00000 -12.4046701 12.6214405 0.2167705
-5.609 0.00000 -12.2790515 12.5027089 0.2236574
-5.503 0.00000 -12.1318934 12.3624663 0.2305729
-5.398 0.00000 -11.9631957 12.2006032 0.2374075
-5.292 0.00000 -11.7729585 12.0173266 0.2443681
-5.186 0.00000 -11.5611817 11.8123485 0.2511668
-5.080 0.00000 -11.3278654 11.5860148 0.2581494
-4.974 0.00000 -11.0730096 11.3379498 0.2649402
-4.868 0.00000 -10.7966143 11.0685279 0.2719136
-4.763 0.00001 -10.4986795 10.7774070 0.2787275
-4.657 0.00001 -10.1792053 10.4648675 0.2856622
-4.551 0.00001 -9.8381916 10.1307155 0.2925239
-4.445 0.00001 -9.4756384 9.7750408 0.2994023
-4.339 0.00001 -9.0915460 9.3978673 0.3063213
-4.233 0.00001 -8.6859143 8.9990569 0.3131426
-4.128 0.00001 -8.2587436 8.5788531 0.3201096
-4.022 0.00002 -7.8100338 8.1369249 0.3268910
-3.916 0.00002 -7.3397852 7.6736652 0.3338800
-3.810 0.00003 -6.8479979 7.1886505 0.3406526
-3.704 0.00003 -6.3346726 6.6823001 0.3476275
-3.598 0.00005 -5.7998097 6.1542347 0.3544250
-3.493 0.00006 -5.2434100 5.6047597 0.3613497
-3.387 0.00008 -4.6654743 5.0336725 0.3681982
-3.281 0.00011 -4.0660039 4.4410514 0.3750475
-3.175 0.00015 -3.4450007 3.8269546 0.3819539
-3.069 0.00023 -2.8024678 3.1911862 0.3887185
-2.963 0.00031 -2.1384097 2.5340694 0.3956597
-2.858 0.00042 -1.4528318 1.8551753 0.4023435
-2.752 0.00057 -0.7457412 1.1550069 0.4092657
-2.646 0.00080 -0.0171479 0.4330267 0.4158789
-2.540 0.00116 0.7329329 -0.3102383 0.4226946
-2.434 0.00168 1.5044777 -1.0752572 0.4292204
-2.328 0.00236 2.2974531 -1.8616646 0.4357885
-2.223 0.00327 3.1118145 -2.6696819 0.4421326
-2.117 0.00456 3.9475022 -3.4992631 0.4482390
-2.011 0.00649 4.8044315 -4.3502594 0.4541721
-1.905 0.00941 5.6824759 -5.2230187 0.4594572
-1.799 0.01363 6.5814452 -6.1170063 0.4644389
-1.693 0.01954 7.5010644 -7.0329134 0.4681509
-1.588 0.02775 8.4409485 -7.9699402 0.4710083
-1.482 0.03964 9.4005598 -8.9289305 0.4716293
-1.376 0.05757 10.3791171 -9.9090758 0.4700413
-1.270 0.08488 11.3754438 -10.9110578 0.4643859
-1.164 0.12559 12.3877536 -11.9344229 0.4533308
-1.058 0.18492 13.4133886 -12.9792862 0.4341024
-0.953 0.27169 14.4484683 -14.0459937 0.4024746
-0.847 0.40213 15.4872995 -15.1335805 0.3537190
-0.741 0.60218 16.5213115 -16.2438985 0.2774130
-0.635 0.90354 17.5374078 -17.3713507 0.1660572
-0.529 1.34671 18.5158955 -18.5231370 -0.0072416
-0.423 1.96515 19.4279299 -19.7230177 -0.2950878
-0.318 2.69317 20.2338705 -20.9287589 -0.6948884
-0.212 3.29951 20.8879816 -22.0006072 -1.1126256
-0.106 3.60110 21.3521722 -22.8098130 -1.4576408
0.000 3.72622 21.6061666 -23.2899987 -1.6838321
0.106 3.83638 21.6408762 -23.4260774 -1.7852012
0.212 3.77852 21.4501241 -23.2133809 -1.7632568
0.318 3.38185 21.0386688 -22.6407994 -1.6021306
0.423 2.75113 20.4315009 -21.7872368 -1.3557359
0.529 2.08457 19.6682594 -20.7810276 -1.1127682
0.635 1.49837 18.7914027 -19.6785961 -0.8871935
0.741 1.03714 17.8385791 -18.5095790 -0.6709998
0.847 0.70565 16.8395692 -17.3444885 -0.5049194
0.953 0.48031 15.8159263 -16.2157722 -0.3998459
1.058 0.32808 14.7823951 -15.1070393 -0.3246442
1.164 0.22415 13.7489454 -14.0197134 -0.2707680
1.270 0.15273 12.7223775 -12.9536971 -0.2313196
1.376 0.10408 11.7073585 -11.9092245 -0.2018660
1.482 0.07152 10.7070676 -10.8864967 -0.1794291
1.588 0.04982 9.7236365 -9.8849411 -0.1613046
1.693 0.03507 8.7584886 -8.9054024 -0.1469137
1.799 0.02469 7.8125909 -7.9468670 -0.1342761
1.905 0.01727 6.8866219 -7.0104187 -0.1237968
2.011 0.01202 5.9810654 -6.0949941 -0.1139287
2.117 0.00846 5.0962627 -5.2015591 -0.1052964
2.223 0.00604 4.2324471 -4.3293067 -0.0968596
2.328 0.00437 3.3897770 -3.4788416 -0.0890646
2.434 0.00314 2.5683621 -2.6497861 -0.0814240
2.540 0.00222 1.7682827 -1.8422847 -0.0740019
2.646 0.00155 0.9895985 -1.0564148 -0.0668162
2.752 0.00109 0.2323529 -0.2919034 -0.0595505
2.858 0.00079 -0.5034245 0.4508195 -0.0526051
2.963 0.00058 -1.2177139 1.1722939 -0.0454201
3.069 0.00043 -1.9105016 1.8719213 -0.0385803
3.175 0.00030 -2.5817774 2.5503065 -0.0314709
3.281 0.00021 -3.2315332 3.2068874 -0.0246458
3.387 0.00015 -3.8597631 3.8421409 -0.0176221
3.493 0.00011 -4.4664630 4.4557085 -0.0107545
3.598 0.00008 -5.0516303 5.0478083 -0.0038220
3.704 0.00006 -5.6152634 5.6183724 0.0031090
3.810 0.00005 -6.1573609 6.1673207 0.0099598
3.916 0.00003 -6.6779217 6.6948676 0.0169459
4.022 0.00003 -7.1769448 7.2006881 0.0237432
4.128 0.00002 -7.6544298 7.6851864 0.0307566
4.233 0.00002 -8.1103762 8.1479151 0.0375389
4.339 0.00001 -8.5447839 8.5893269 0.0445430
4.445 0.00001 -8.9576526 9.0090008 0.0513482
4.551 0.00001 -9.3489823 9.4072929 0.0583107
4.657 0.00001 -9.7187727 9.7839389 0.0651662
4.763 0.00001 -10.0670237 10.1390926 0.0720689
4.868 0.00001 -10.3937354 10.4727198 0.0789844
4.974 0.00001 -10.6989076 10.7847358 0.0858282
5.080 0.00000 -10.9825404 11.0753343 0.0927938
5.186 0.00001 -11.2446337 11.3442310 0.0995972
5.292 0.00000 -11.4851876 11.5917753 0.1065878
5.398 0.00000 -11.7042018 11.8175828 0.1133810
5.503 0.00000 -11.9016766 12.0220410 0.1203644
5.609 0.00000 -12.0776118 12.2047909 0.1271791
5.715 0.00000 -12.2320075 12.3661338 0.1341263
5.821 0.00000 -12.3648636 12.5058498 0.1409862
5.927 0.00000 -12.4761801 12.6240603 0.1478801
6.033 0.00000 -12.5659571 12.7207514 0.1547943
6.138 0.00000 -12.6341945 12.7958297 0.1616352
6.244 0.00000 -12.6808924 12.8494874 0.1685950
6.350 0.00000 -12.7060507 12.8814502 0.1753995
-6.244 0.00000 -6.7256674 6.8221797 0.0965123
-6.138 0.00001 -6.7161841 6.8162926 0.1001084
-6.033 0.00000 -6.6953027 6.7991019 0.1037992
-5.927 0.00000 -6.6630229 6.7704297 0.1074068
-5.821 0.00000 -6.6193449 6.7304237 0.1110788
-5.715 0.00000 -6.5642687 6.6789787 0.1147100
-5.609 0.00000 -6.4977942 6.6161486 0.1183544
-5.503 0.00000 -6.4199215 6.5419354 0.1220139
-5.398 0.00000 -6.3306505 6.4562812 0.1256307
-5.292 0.00000 -6.2299813 6.3592954 0.1293140
-5.186 0.00000 -6.1179139 6.2508256 0.1329117
-5.080 0.00000 -5.9944482 6.1310550 0.1366068
-4.974 0.00000 -5.8595843 5.9997846 0.1402003
-4.868 0.00000 -5.7133222 5.8572127 0.1438905
-4.763 0.00001 -5.5556619 5.7031582 0.1474962
-4.657 0.00001 -5.3866034 5.5377694 0.1511659
-4.551 0.00001 -5.2061467 5.3609437 0.1547970
-4.445 0.00001 -5.0142919 5.1727288 0.1584369
-4.339 0.00001 -4.8110389 4.9731372 0.1620983
-4.233 0.00001 -4.5963879 4.7620958 0.1657079
-4.128 0.00001 -4.3703389 4.5397336 0.1693947
-4.022 0.00002 -4.1328919 4.3058752 0.1729833
-3.916 0.00002 -3.8840470 4.0607287 0.1766817
-3.810 0.00003 -3.6238044 3.8040700 0.1802656
-3.704 0.00003 -3.3521643 3.5361209 0.1839565
-3.598 0.00005 -3.0691271 3.2566807 0.1875536
-3.493 0.00006 -2.7746931 2.9659111 0.1912180
-3.387 0.00008 -2.4688627 2.6637048 0.1948421
-3.281 0.00011 -2.1516366 2.3501032 0.1984666
-3.175 0.00015 -1.8230158 2.0251371 0.2021213
-3.069 0.00023 -1.4830021 1.6887030 0.2057009
-2.963 0.00031 -1.1315977 1.3409718 0.2093741
-2.858 0.00042 -0.7688055 0.9817165 0.2129110
-2.752 0.00057 -0.3946293 0.6112033 0.2165741
-2.646 0.00080 -0.0090743 0.2291479 0.2200736
-2.540 0.00116 0.3878514 -0.1641710 0.2236804
-2.434 0.00168 0.7961353 -0.5690016 0.2271337
-2.328 0.00236 1.2157598 -0.9851505 0.2306093
-2.223 0.00327 1.6467013 -1.4127348 0.2339665
-2.117 0.00456 2.0889282 -1.8517303 0.2371979
-2.011 0.00649 2.5423956 -2.3020581 0.2403375
-1.905 0.00941 3.0070368 -2.7639025 0.2431343
-1.799 0.01363 3.4827508 -3.2369803 0.2457705
-1.693 0.01954 3.9693923 -3.7216575 0.2477348
-1.588 0.02775 4.4667576 -4.2175107 0.2492468
-1.482 0.03964 4.9745620 -4.7249865 0.2495755
-1.376 0.05757 5.4923922 -5.2436571 0.2487351
-1.270 0.08488 6.0196256 -5.7738831 0.2457424
-1.164 0.12559 6.5553169 -6.3154246 0.2398923
-1.058 0.18492 7.0980595 -6.8683424 0.2297171
-0.953 0.27169 7.6458001 -7.4328198 0.2129804
-0.847 0.40213 8.1955259 -8.0083459 0.1871800
-0.741 0.60218 8.7427015 -8.5959009 0.1468006
-0.635 0.90354 9.2803965 -9.1925228 0.0878737
-0.529 1.34671 9.7981899 -9.8020219 -0.0038321
-0.423 1.96515 10.2808177 -10.4369714 -0.1561537
-0.318 2.69317 10.7073031 -11.0750222 -0.3677191
-0.212 3.29951 11.0534438 -11.6422199 -0.5887761
-0.106 3.60110 11.2990829 -12.0704332 -0.7713503
0.000 3.72622 11.4334909 -12.3245365 -0.8910456
0.106 3.83638 11.4518585 -12.3965462 -0.9446878
0.212 3.77852 11.3509168 -12.2839921 -0.9330753
0.318 3.38185 11.1331840 -11.9809950 -0.8478110
0.423 2.75113 10.8118846 -11.5293091 -0.7174245
0.529 2.08457 10.4079946 -10.9968462 -0.5888516
0.635 1.49837 9.9439820 -10.4134646 -0.4694826
0.741 1.03714 9.4397695 -9.7948473 -0.3550778
0.847 0.70565 8.9111162 -9.1783080 -0.2671918
0.953 0.48031 8.3694277 -8.5810170 -0.2115893
1.058 0.32808 7.8225066 -7.9943009 -0.1717943
1.164 0.22415 7.2756285 -7.4189128 -0.1432843
1.270 0.15273 6.7323922 -6.8548013 -0.1224091
1.376 0.10408 6.1952673 -6.3020902 -0.1068229
1.482 0.07152 5.6659361 -5.7608859 -0.0949498
1.588 0.04982 5.1455268 -5.2308856 -0.0853587
1.693 0.03507 4.6347926 -4.7125360 -0.0777434
1.799 0.02469 4.1342450 -4.2053009 -0.0710559
1.905 0.01727 3.6442434 -3.7097538 -0.0655104
2.011 0.01202 3.1650435 -3.2253320 -0.0602885
2.117 0.00846 2.6968260 -2.7525465 -0.0557205
2.223 0.00604 2.2397145 -2.2909704 -0.0512559
2.328 0.00437 1.7937927 -1.8409237 -0.0471310
2.434 0.00314 1.3591187 -1.4022064 -0.0430877
2.540 0.00222 0.9357349 -0.9748951 -0.0391601
2.646 0.00155 0.5236730 -0.5590306 -0.0353576
2.752 0.00109 0.1229558 -0.1544686 -0.0315128
2.858 0.00079 -0.2664008 0.2385634 -0.0278374
2.963 0.00058 -0.6443865 0.6203512 -0.0240353
3.069 0.00043 -1.0109939 0.9905781 -0.0204158
3.175 0.00030 -1.3662178 1.3495641 -0.0166537
3.281 0.00021 -1.7100537 1.6970117 -0.0130420
3.387 0.00015 -2.0424987 2.0331734 -0.0093252
3.493 0.00011 -2.3635504 2.3578594 -0.0056910
3.598 0.00008 -2.6732076 2.6711851 -0.0020225
3.704 0.00006 -2.9714694 2.9731146 0.0016452
3.810 0.00005 -3.2583351 3.2636056 0.0052705
3.916 0.00003 -3.5338040 3.5427713 0.0089674
4.022 0.00003 -3.7978756 3.8104400 0.0125644
4.128 0.00002 -4.0505498 4.0668255 0.0162757
4.233 0.00002 -4.2918262 4.3116910 0.0198648
4.339 0.00001 -4.5217049 4.5452760 0.0235712
4.445 0.00001 -4.7401856 4.7673579 0.0271723
4.551 0.00001 -4.9472683 4.9781250 0.0308567
4.657 0.00001 -5.1429530 5.1774374 0.0344845
4.763 0.00001 -5.3272395 5.3653767 0.0381372
4.868 0.00001 -5.5001279 5.5419246 0.0417968
4.974 0.00001 -5.6616181 5.7070364 0.0454183
5.080 0.00000 -5.8117101 5.8608145 0.0491044
5.186 0.00001 -5.9504039 6.0031085 0.0527046
5.292 0.00000 -6.0776995 6.1341033 0.0564038
5.398 0.00000 -6.1935968 6.2535955 0.0599986
5.503 0.00000 -6.2980960 6.3617901 0.0636941
5.609 0.00000 -6.3911969 6.4584972 0.0673003
5.715 0.00000 -6.4728996 6.5438762 0.0709766
5.821 0.00000 -6.5432040 6.6178107 0.0746067
5.927 0.00000 -6.6021102 6.6803650 0.0782548
6.033 0.00000 -6.6496181 6.7315317 0.0819136
6.138 0.00000 -6.6857278 6.7712615 0.0855337
6.244 0.00000 -6.7104392 6.7996559 0.0892167
6.350 0.00000 -6.7237524 6.8165699 0.0928174
convergence has been achieved in 8 iterations
@ -396,50 +398,50 @@
SCF correction compared to forces is large: reduce conv_thr to get better values
Writing output data file H2O.save
init_run : 0.99s CPU 1.18s WALL ( 1 calls)
electrons : 2.69s CPU 3.37s WALL ( 1 calls)
forces : 0.42s CPU 0.43s WALL ( 1 calls)
init_run : 1.32s CPU 1.53s WALL ( 1 calls)
electrons : 2.80s CPU 3.87s WALL ( 1 calls)
forces : 0.56s CPU 0.57s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.04s WALL ( 1 calls)
potinit : 0.46s CPU 0.50s WALL ( 1 calls)
wfcinit : 0.01s CPU 0.05s WALL ( 1 calls)
potinit : 0.62s CPU 0.69s WALL ( 1 calls)
Called by electrons:
c_bands : 0.33s CPU 0.40s WALL ( 8 calls)
sum_band : 0.51s CPU 0.55s WALL ( 8 calls)
v_of_rho : 0.87s CPU 0.99s WALL ( 9 calls)
newd : 0.27s CPU 0.33s WALL ( 9 calls)
mix_rho : 0.13s CPU 0.14s WALL ( 8 calls)
c_bands : 0.40s CPU 0.46s WALL ( 8 calls)
sum_band : 0.56s CPU 0.62s WALL ( 8 calls)
v_of_rho : 1.09s CPU 1.22s WALL ( 9 calls)
newd : 0.37s CPU 0.48s WALL ( 9 calls)
mix_rho : 0.14s CPU 0.15s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 17 calls)
regterg : 0.32s CPU 0.39s WALL ( 8 calls)
regterg : 0.39s CPU 0.45s WALL ( 8 calls)
Called by *egterg:
h_psi : 0.29s CPU 0.36s WALL ( 38 calls)
h_psi : 0.34s CPU 0.41s WALL ( 38 calls)
s_psi : 0.00s CPU 0.00s WALL ( 38 calls)
g_psi : 0.00s CPU 0.00s WALL ( 29 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 37 calls)
rdiaghg : 0.02s CPU 0.02s WALL ( 37 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 38 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 38 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 50 calls)
fft : 0.89s CPU 1.00s WALL ( 143 calls)
ffts : 0.02s CPU 0.03s WALL ( 17 calls)
fftw : 0.23s CPU 0.29s WALL ( 254 calls)
interpolate : 0.14s CPU 0.17s WALL ( 17 calls)
davcio : 0.00s CPU 0.00s WALL ( 8 calls)
Parallel routines
fft_scatter : 0.41s CPU 0.49s WALL ( 414 calls)
PWSCF : 4.30s CPU 5.77s WALL
calbec : 0.01s CPU 0.02s WALL ( 50 calls)
fft : 0.98s CPU 1.13s WALL ( 143 calls)
ffts : 0.03s CPU 0.03s WALL ( 17 calls)
fftw : 0.28s CPU 0.34s WALL ( 254 calls)
interpolate : 0.15s CPU 0.18s WALL ( 17 calls)
davcio : 0.00s CPU 0.01s WALL ( 8 calls)
This run was terminated on: 16: 6:32 11Aug2011
Parallel routines
fft_scatter : 0.43s CPU 0.51s WALL ( 414 calls)
PWSCF : 4.86s CPU 6.72s WALL
This run was terminated on: 23:29: 6 5Oct2011
=------------------------------------------------------------------------------=
JOB DONE.