EORB -1.056341 JATOM = 1 J = 1 ESX = -4104.37082705600 OCC = 2.00000000000000 2.00000000000000 ESUM = -5428.03878973600 JATOM = 1 J = 2 ESX = -471.829743712000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9532.40961679200 JATOM = 1 J = 3 ESX = -405.442106768000 OCC = 2.00000000000000 2.00000000000000 ESUM = -10004.2393605040 JATOM = 1 J = 4 ESX = -796.206305168000 OCC = 4.00000000000000 4.00000000000000 ESUM = -10409.6814672720 JATOM = 1 J = 5 ESX = -45.1198233280000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11205.8877724400 JATOM = 2 J = 1 ESX = -1040.39984688000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11251.0075957680 JATOM = 2 J = 2 ESX = -72.4620262560000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12291.4074426480 JATOM = 2 J = 3 ESX = -46.8705011040000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12363.8694689040 JATOM = 2 J = 4 ESX = -92.9811683360000 OCC = 4.00000000000000 4.00000000000000 ESUM = -12410.7399700080 ESUM = -12503.7211383440 716. ITERATION :CINT Core integral, Spin Up atom 1 11.9982780700110 :CINT Core integral, Spin Up atom 2 9.99608069053899 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= 12.6699399 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900479 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368215 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6920564 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9901885 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367974 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002072 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000286 :DIS : CHARGE DISTANCE ( 0.0002072 for atom 1 spin 1) 0.0009433 Big check 0.691D-04 0.105D-03 0.118D-03 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 3 MB MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6920570 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9901886 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367974 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.721138 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.708 0.000 0.000 11.708 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 7.868 0.000 0.000 -7.868 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 6.760 6.760 6.760 partial forces :FCA002: 2.ATOM -4.543 -4.543 -4.543 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.759616591 6.759616591 6.759616591 partial forces :FGL002: 2.ATOM -4.542591676 -4.542591676 -4.542591676 partial forces