EORB -1.062325 JATOM = 1 J = 1 ESX = -4104.37981297600 OCC = 2.00000000000000 2.00000000000000 ESUM = -5428.00355141200 JATOM = 1 J = 2 ESX = -471.839919816000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9532.38336438800 JATOM = 1 J = 3 ESX = -405.452167696000 OCC = 2.00000000000000 2.00000000000000 ESUM = -10004.2232842040 JATOM = 1 J = 4 ESX = -796.226446000000 OCC = 4.00000000000000 4.00000000000000 ESUM = -10409.6754519000 JATOM = 1 J = 5 ESX = -45.1282709920000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11205.9018979000 JATOM = 2 J = 1 ESX = -1040.39636928000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11251.0301688920 JATOM = 2 J = 2 ESX = -72.4587666960000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12291.4265381720 JATOM = 2 J = 3 ESX = -46.8672281760000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12363.8853048680 JATOM = 2 J = 4 ESX = -92.9746249280000 OCC = 4.00000000000000 4.00000000000000 ESUM = -12410.7525330440 ESUM = -12503.7271579720 40. ITERATION :CINT Core integral, Spin Up atom 1 11.9982789803135 :CINT Core integral, Spin Up atom 2 9.99608036760585 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= 12.6738334 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9885888 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8373079 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6953515 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889920 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371701 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004577 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001396 :DIS : CHARGE DISTANCE ( 0.0004577 for atom 1 spin 1) 0.0023892 Big check 0.153D-03 0.239D-03 0.299D-03 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 3 MB MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6953517 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889919 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371701 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.727158 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.512 0.000 0.000 11.512 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 8.103 0.000 0.000 -8.103 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 6.646 6.646 6.646 partial forces :FCA002: 2.ATOM -4.678 -4.678 -4.678 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.646455944 6.646455944 6.646455944 partial forces :FGL002: 2.ATOM -4.678268982 -4.678268982 -4.678268982 partial forces