EORB -1.056193 JATOM = 1 J = 1 ESX = -4104.37604013600 OCC = 2.00000000000000 2.00000000000000 ESUM = -5428.01268262100 JATOM = 1 J = 2 ESX = -471.836177520000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9532.38872275700 JATOM = 1 J = 3 ESX = -405.448414304000 OCC = 2.00000000000000 2.00000000000000 ESUM = -10004.2249002770 JATOM = 1 J = 4 ESX = -796.218941456000 OCC = 4.00000000000000 4.00000000000000 ESUM = -10409.6733145810 JATOM = 1 J = 5 ESX = -45.1251969760000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11205.8922560370 JATOM = 2 J = 1 ESX = -1040.39848574400 OCC = 2.00000000000000 2.00000000000000 ESUM = -11251.0174530130 JATOM = 2 J = 2 ESX = -72.4606772160000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12291.4159387570 JATOM = 2 J = 3 ESX = -46.8691503120000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12363.8766159730 JATOM = 2 J = 4 ESX = -92.9784670400000 OCC = 4.00000000000000 4.00000000000000 ESUM = -12410.7457662850 ESUM = -12503.7242333250 780. ITERATION :CINT Core integral, Spin Up atom 1 11.9982786732812 :CINT Core integral, Spin Up atom 2 9.99608060996962 IFFT-PARAMETERS USED: 22 22 22 Allocating CLM-arrays 6 MB Allocating nwav-arrays 0 MB Allocating ifft-arrays 0 MB CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6717697 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894993 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369133 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6942341 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895267 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369148 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000560 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000046 :DIS : CHARGE DISTANCE ( 0.0000560 for atom 1 spin 1) 0.0002422 Big check 0.187D-04 0.281D-04 0.303D-04 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 3 MB MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6942412 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895258 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369138 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724233 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.450 0.000 0.000 11.450 partial forces 0.7071068 0.4082483 0.5773503 0.7071068-0.7071068 0.0000000 -0.7071068 0.4082483 0.5773503 0.4082483 0.4082483-0.8164966 0.0000000-0.8164966 0.5773503 0.5773502 0.5773502 0.5773502 :FOR002: 2.ATOM 8.151 0.000 0.000 -8.151 partial forces 0.7071068 0.4082483 0.5773503 0.7071068-0.7071068 0.0000000 -0.7071068 0.4082483 0.5773503 0.4082483 0.4082483-0.8164966 0.0000000-0.8164966 0.5773503 0.5773502 0.5773502 0.5773502 TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.611 6.611 6.611 partial forces :FCA002: 2.ATOM -4.706 -4.706 -4.706 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.610660229 6.610660229 6.610660229 partial forces :FGL002: 2.ATOM -4.705981793 -4.705981793 -4.705981793 partial forces