875
875
siesta: Ena = 829.873358
876
876
siesta: Ekin = 1871.644336
877
877
siesta: Enl = -409.659641
878
siesta: DEna = -181.352656
879
siesta: DUscf = 63.061776
878
siesta: DEna = -181.352658
879
siesta: DUscf = 63.061777
880
880
siesta: DUext = 0.000000
881
siesta: Exc = -602.692327
881
siesta: Exc = -602.692328
882
882
siesta: eta*DQ = 0.000000
883
883
siesta: Emadel = 0.000000
884
884
siesta: Emeta = 0.000000
885
885
siesta: Emolmec = 0.000000
886
886
siesta: Ekinion = 0.000000
887
887
siesta: Eharris = -3617.963433
888
siesta: Etot = -3562.684274
889
siesta: FreeEng = -3562.684274
888
siesta: Etot = -3562.684276
889
siesta: FreeEng = -3562.684276
891
891
siesta: Final energy (eV):
892
892
siesta: Kinetic = 1871.644336
893
893
siesta: Hartree = 875.397826
894
894
siesta: Ext. field = 0.000000
895
siesta: Exch.-corr. = -602.692327
896
siesta: Ion-electron = -3619.199693
895
siesta: Exch.-corr. = -602.692328
896
siesta: Ion-electron = -3619.199694
897
897
siesta: Ion-ion = -2087.834416
898
898
siesta: Ekinion = 0.000000
899
siesta: Total = -3562.684274
899
siesta: Total = -3562.684276
901
901
siesta: Stress tensor (static) (eV/Ang**3):
902
902
siesta: 0.242227 0.000000 0.000000
918
918
timer: CPU execution times:
919
919
timer: Routine Calls Time/call Tot.time %
920
timer: siesta 1 212.275 212.275 100.00
921
timer: Setup 1 1.269 1.269 0.60
922
timer: bands 1 0.000 0.000 0.00
923
timer: writewave 1 0.002 0.002 0.00
920
timer: siesta 1 206.198 206.198 100.00
921
timer: Setup 1 1.170 1.170 0.57
922
timer: bands 1 0.001 0.001 0.00
923
timer: writewave 1 0.001 0.001 0.00
924
924
timer: KSV_init 1 0.000 0.000 0.00
925
timer: IterMD 1 210.891 210.891 99.35
926
timer: hsparse 2 3.592 7.184 3.38
927
timer: overfsm 2 3.353 6.706 3.16
928
timer: IterSCF 2 97.349 194.698 91.72
929
timer: kinefsm 2 3.284 6.568 3.09
930
timer: nlefsm 2 13.738 27.477 12.94
931
timer: DHSCF 9 14.756 132.808 62.56
932
timer: DHSCF1 1 0.692 0.692 0.33
933
timer: DHSCF2 8 7.843 62.745 29.56
934
timer: REORD 70 0.000 0.022 0.01
925
timer: IterMD 1 204.888 204.888 99.36
926
timer: hsparse 2 3.598 7.197 3.49
927
timer: overfsm 2 3.411 6.823 3.31
928
timer: IterSCF 2 94.276 188.551 91.44
929
timer: kinefsm 2 3.350 6.701 3.25
930
timer: nlefsm 2 13.920 27.840 13.50
931
timer: DHSCF 9 14.763 132.866 64.44
932
timer: DHSCF1 1 0.706 0.706 0.34
933
timer: DHSCF2 8 7.676 61.410 29.78
934
timer: REORD 70 0.000 0.012 0.01
935
935
timer: POISON 17 0.018 0.314 0.15
936
timer: DHSCF3 9 3.082 27.741 13.07
937
timer: rhoofd 9 2.324 20.914 9.85
938
timer: cellXC 9 0.036 0.324 0.15
939
timer: vmat 2 3.142 6.284 2.96
940
timer: diagon 1 27.558 27.558 12.98
941
timer: cdiag 512 0.019 9.839 4.64
942
timer: cdiag1 512 0.001 0.664 0.31
943
timer: cdiag2 512 0.007 3.442 1.62
944
timer: cdiag3 512 0.011 5.528 2.60
945
timer: cdiag4 512 0.000 0.176 0.08
936
timer: DHSCF3 9 3.260 29.343 14.23
937
timer: rhoofd 9 2.531 22.781 11.05
938
timer: cellXC 9 0.036 0.323 0.16
939
timer: vmat 2 3.013 6.026 2.92
940
timer: diagon 1 20.837 20.837 10.11
941
timer: cdiag 512 0.006 3.128 1.52
942
timer: cdiag1 512 0.000 0.192 0.09
943
timer: cdiag2 512 0.001 0.767 0.37
944
timer: cdiag3 512 0.004 2.065 1.00
945
timer: cdiag4 512 0.000 0.061 0.03
946
946
timer: MolMec 2 0.000 0.000 0.00
947
timer: DHSCF4 8 5.202 41.617 19.61
948
timer: dfscf 8 4.752 38.012 17.91
949
timer: optical 1 0.001 0.001 0.00
947
timer: DHSCF4 8 5.174 41.393 20.07
948
timer: dfscf 8 4.738 37.900 18.38
949
timer: optical 1 0.000 0.000 0.00
952
952
elaps: ELAPSED times:
953
953
elaps: Routine Calls Time/call Tot.time %
954
elaps: siesta 1 212.271 212.271 100.00
955
elaps: Setup 1 1.269 1.269 0.60
954
elaps: siesta 1 206.420 206.420 100.00
955
elaps: Setup 1 1.308 1.308 0.63
956
956
elaps: bands 1 0.001 0.001 0.00
957
957
elaps: writewave 1 0.001 0.001 0.00
958
958
elaps: KSV_init 1 0.000 0.000 0.00
959
elaps: IterMD 1 210.886 210.886 99.35
960
elaps: hsparse 2 3.592 7.184 3.38
961
elaps: overfsm 2 3.352 6.705 3.16
962
elaps: IterSCF 2 97.348 194.696 91.72
963
elaps: kinefsm 2 3.284 6.567 3.09
964
elaps: nlefsm 2 13.739 27.478 12.94
965
elaps: DHSCF 9 14.756 132.801 62.56
966
elaps: DHSCF1 1 0.692 0.692 0.33
967
elaps: DHSCF2 8 7.843 62.743 29.56
959
elaps: IterMD 1 204.928 204.928 99.28
960
elaps: hsparse 2 3.598 7.196 3.49
961
elaps: overfsm 2 3.411 6.822 3.30
962
elaps: IterSCF 2 94.296 188.592 91.36
963
elaps: kinefsm 2 3.350 6.700 3.25
964
elaps: nlefsm 2 13.919 27.838 13.49
965
elaps: DHSCF 9 14.762 132.858 64.36
966
elaps: DHSCF1 1 0.707 0.707 0.34
967
elaps: DHSCF2 8 7.676 61.407 29.75
968
968
elaps: REORD 70 0.000 0.017 0.01
969
elaps: POISON 17 0.019 0.316 0.15
970
elaps: DHSCF3 9 3.082 27.739 13.07
971
elaps: rhoofd 9 2.324 20.912 9.85
972
elaps: cellXC 9 0.036 0.327 0.15
973
elaps: vmat 2 3.142 6.283 2.96
974
elaps: diagon 1 27.561 27.561 12.98
975
elaps: cdiag 512 0.019 9.838 4.63
976
elaps: cdiag1 512 0.001 0.668 0.31
977
elaps: cdiag2 512 0.007 3.441 1.62
978
elaps: cdiag3 512 0.011 5.520 2.60
979
elaps: cdiag4 512 0.000 0.183 0.09
969
elaps: POISON 17 0.018 0.314 0.15
970
elaps: DHSCF3 9 3.260 29.338 14.21
971
elaps: rhoofd 9 2.531 22.778 11.03
972
elaps: cellXC 9 0.036 0.321 0.16
973
elaps: vmat 2 3.012 6.025 2.92
974
elaps: diagon 1 20.836 20.836 10.09
975
elaps: cdiag 512 0.006 3.127 1.51
976
elaps: cdiag1 512 0.000 0.191 0.09
977
elaps: cdiag2 512 0.002 0.783 0.38
978
elaps: cdiag3 512 0.004 2.059 1.00
979
elaps: cdiag4 512 0.000 0.066 0.03
980
980
elaps: MolMec 2 0.000 0.000 0.00
981
elaps: DHSCF4 8 5.202 41.614 19.60
982
elaps: dfscf 8 4.751 38.010 17.91
981
elaps: DHSCF4 8 5.174 41.391 20.05
982
elaps: dfscf 8 4.737 37.899 18.36
983
983
elaps: optical 1 0.000 0.000 0.00
985
>> End of run: 25-JAN-2007 17:45:59
985
>> End of run: 17-DEC-2006 19:46:58