EORB -0.73246477 EORB -10.36676357 JATOM = 1 J = 1 ESX = -2.0541450353E+03 OCC = 2.0000000000E+00 2.0000000000E+00 ESUM,EKIN = -6566.88335108215 0.000000000000000E+000 JATOM = 1 J = 2 ESX = -2.3787999962E+02 OCC = 2.0000000000E+00 2.0000000000E+00 ESUM,EKIN = -8621.02838643015 0.000000000000000E+000 JATOM = 1 J = 3 ESX = -2.0468498075E+02 OCC = 2.0000000000E+00 2.0000000000E+00 ESUM,EKIN = -8858.90838605415 0.000000000000000E+000 JATOM = 1 J = 4 ESX = -4.0203123393E+02 OCC = 4.0000000000E+00 4.0000000000E+00 ESUM,EKIN = -9063.59336680615 0.000000000000000E+000 JATOM = 1 J = 5 ESX = -2.4517842460E+01 OCC = 2.0000000000E+00 2.0000000000E+00 ESUM,EKIN = -9465.62460073415 0.000000000000000E+000 JATOM = 2 J = 1 ESX = -3.4411057361E+03 OCC = 2.0000000000E+00 2.0000000000E+00 ESUM,EKIN = -9490.14244319415 0.000000000000000E+000 JATOM = 2 J = 2 ESX = -4.3363790544E+02 OCC = 2.0000000000E+00 2.0000000000E+00 ESUM,EKIN = -12931.2481792582 0.000000000000000E+000 JATOM = 2 J = 3 ESX = -3.8706388604E+02 OCC = 2.0000000000E+00 2.0000000000E+00 ESUM,EKIN = -13364.8860847022 0.000000000000000E+000 JATOM = 2 J = 4 ESX = -7.5262957011E+02 OCC = 4.0000000000E+00 4.0000000000E+00 ESUM,EKIN = -13751.9499707462 0.000000000000000E+000 JATOM = 2 J = 5 ESX = -5.2666410936E+01 OCC = 2.0000000000E+00 2.0000000000E+00 ESUM,EKIN = -14504.5795408582 0.000000000000000E+000 JATOM = 2 J = 6 ESX = -3.7022369668E+01 OCC = 2.0000000000E+00 2.0000000000E+00 ESUM,EKIN = -14557.2459517942 0.000000000000000E+000 JATOM = 2 J = 7 ESX = -7.1092426824E+01 OCC = 4.0000000000E+00 4.0000000000E+00 ESUM,EKIN = -14594.2683214622 0.000000000000000E+000 JATOM = 3 J = 1 ESX = -5.1614192852E+02 OCC = 2.0000000000E+00 2.0000000000E+00 ESUM,EKIN = -14665.3607482862 0.000000000000000E+000 JATOM = 3 J = 2 ESX = -5.0385205770E+01 OCC = 2.0000000000E+00 2.0000000000E+00 ESUM,EKIN = -15181.5026768102 0.000000000000000E+000 JATOM = 3 J = 3 ESX = -3.9895696642E+01 OCC = 2.0000000000E+00 2.0000000000E+00 ESUM,EKIN = -15231.8878825802 0.000000000000000E+000 JATOM = 3 J = 4 ESX = -7.8941110012E+01 OCC = 4.0000000000E+00 4.0000000000E+00 ESUM,EKIN = -15271.7835792222 0.000000000000000E+000 ESUM = -15350.7246892342 56. ITERATION Allocating CLM-arrays 5 MB Allocating nwav-arrays 0 MB Allocating cfft-array 0 MB :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 Big check 0.911D-06 0.172D-05 0.227D-05 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 2 MB :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72468923 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 Time all CPU 2.9000E-01 Wall 2.3053E-01 Effective Threading 1.26 Time to setup CPU 0.0000E+00 Wall 3.7141E-03 Effective Threading 0.00 Time to analyze CPU 5.0000E-02 Wall 5.8738E-02 Effective Threading 0.85 Time to readin CPU 6.0000E-02 Wall 7.6738E-02 Effective Threading 0.78 TIme to scale CPU 0.0000E+00 Wall 3.3808E-04 Effective Threading 0.00 Time for MSEC CPU 2.0000E-02 Wall 1.8209E-02 Effective Threading 1.10 Time for output CPU 1.6000E-01 Wall 7.2797E-02 Effective Threading 0.69