EORB -1.056672 JATOM = 1 J = 1 ESX = -4104.36186900800 OCC = 2.00000000000000 2.00000000000000 ESUM = -5428.07980323700 JATOM = 1 J = 2 ESX = -471.819837152000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9532.44167224500 JATOM = 1 J = 3 ESX = -405.432275696000 OCC = 2.00000000000000 2.00000000000000 ESUM = -10004.2615093970 JATOM = 1 J = 4 ESX = -796.186631440000 OCC = 4.00000000000000 4.00000000000000 ESUM = -10409.6937850930 JATOM = 1 J = 5 ESX = -45.1122359840000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11205.8804165330 JATOM = 2 J = 1 ESX = -1040.40178325600 OCC = 2.00000000000000 2.00000000000000 ESUM = -11250.9926525170 JATOM = 2 J = 2 ESX = -72.4639559920000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12291.3944357730 JATOM = 2 J = 3 ESX = -46.8724319200000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12363.8583917650 JATOM = 2 J = 4 ESX = -92.9850296160000 OCC = 4.00000000000000 4.00000000000000 ESUM = -12410.7308236850 ESUM = -12503.7158533010 513. ITERATION :CINT Core integral, Spin Up atom 1 11.9982771990109 :CINT Core integral, Spin Up atom 2 9.99608080654101 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= 12.6664884 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911116 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366195 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6891486 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910861 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366267 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000394 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000079 :DIS : CHARGE DISTANCE ( 0.0000394 for atom 1 spin 1) 0.0001894 Big check 0.131D-04 0.201D-04 0.237D-04 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 3 MB MSEC1 MIXING SCHEME WITH 0.168 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6891514 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910842 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366280 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.715853 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.002 0.000 0.000 12.002 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 7.490 0.000 0.000 -7.490 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 6.929 6.929 6.929 partial forces :FCA002: 2.ATOM -4.324 -4.324 -4.324 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.929357561 6.929357561 6.929357561 partial forces :FGL002: 2.ATOM -4.324353285 -4.324353285 -4.324353285 partial forces