EORB -1.046990 JATOM = 1 J = 1 ESX = -4104.44966685600 OCC = 2.00000000000000 2.00000000000000 ESUM = -5427.68006812200 JATOM = 1 J = 2 ESX = -471.918043152000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9532.12973497800 JATOM = 1 J = 3 ESX = -405.529496728000 OCC = 2.00000000000000 2.00000000000000 ESUM = -10004.0477781300 JATOM = 1 J = 4 ESX = -796.381234432000 OCC = 4.00000000000000 4.00000000000000 ESUM = -10409.5772748580 JATOM = 1 J = 5 ESX = -45.1933836000000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11205.9585092900 JATOM = 2 J = 1 ESX = -1040.36681881600 OCC = 2.00000000000000 2.00000000000000 ESUM = -11251.1518928900 JATOM = 2 J = 2 ESX = -72.4313372720000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12291.5187117060 JATOM = 2 J = 3 ESX = -46.8396719280000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12363.9500489780 JATOM = 2 J = 4 ESX = -92.9195361600000 OCC = 4.00000000000000 4.00000000000000 ESUM = -12410.7897209060 ESUM = -12503.7092570660 780. ITERATION :CINT Core integral, Spin Up atom 1 11.9982859191531 :CINT Core integral, Spin Up atom 2 9.99607741585457 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= 12.7093704 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9743511 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8426653 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7195935 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9796682 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8404335 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052136 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021946 :DIS : CHARGE DISTANCE ( 0.0052136 for atom 1 spin 1) 0.0296329 Big check 0.174D-02 0.283D-02 0.370D-02 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 3 MB MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7205832 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9792532 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8406011 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.709257 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.832 0.000 0.000 10.832 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 8.138 0.000 0.000 -8.138 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 6.254 6.254 6.254 partial forces :FCA002: 2.ATOM -4.698 -4.698 -4.698 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.253857782 6.253857782 6.253857782 partial forces :FGL002: 2.ATOM -4.698476240 -4.698476240 -4.698476240 partial forces