EORB -1.057247 JATOM = 1 J = 1 ESX = -4104.38001685600 OCC = 2.00000000000000 2.00000000000000 ESUM = -5427.99594916100 JATOM = 1 J = 2 ESX = -471.840017776000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9532.37596601700 JATOM = 1 J = 3 ESX = -405.452288912000 OCC = 2.00000000000000 2.00000000000000 ESUM = -10004.2159837930 JATOM = 1 J = 4 ESX = -796.226683920000 OCC = 4.00000000000000 4.00000000000000 ESUM = -10409.6682727050 JATOM = 1 J = 5 ESX = -45.1278081520000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11205.8949566250 JATOM = 2 J = 1 ESX = -1040.39786469600 OCC = 2.00000000000000 2.00000000000000 ESUM = -11251.0227647770 JATOM = 2 J = 2 ESX = -72.4600915840000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12291.4206294730 JATOM = 2 J = 3 ESX = -46.8685619280000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12363.8807210570 JATOM = 2 J = 4 ESX = -92.9772905440000 OCC = 4.00000000000000 4.00000000000000 ESUM = -12410.7492829850 ESUM = -12503.7265735290 868. ITERATION :CINT Core integral, Spin Up atom 1 11.9982789872777 :CINT Core integral, Spin Up atom 2 9.99608057649307 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= 12.6725229 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892902 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369344 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6952689 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892245 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369583 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000639 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000246 :DIS : CHARGE DISTANCE ( 0.0000639 for atom 1 spin 1) 0.0003542 Big check 0.213D-04 0.342D-04 0.443D-04 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 3 MB MSEC1 MIXING SCHEME WITH 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6952634 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892263 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369577 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.726574 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.457 0.000 0.000 11.457 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 8.150 0.000 0.000 -8.150 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 6.615 6.615 6.615 partial forces :FCA002: 2.ATOM -4.705 -4.705 -4.705 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.614701681 6.614701681 6.614701681 partial forces :FGL002: 2.ATOM -4.705404443 -4.705404443 -4.705404443 partial forces