EORB -1.057347 JATOM = 1 J = 1 ESX = -4104.37432691200 OCC = 2.00000000000000 2.00000000000000 ESUM = -5428.02194156400 JATOM = 1 J = 2 ESX = -471.834035624000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9532.39626847600 JATOM = 1 J = 3 ESX = -405.446318160000 OCC = 2.00000000000000 2.00000000000000 ESUM = -10004.2303041000 JATOM = 1 J = 4 ESX = -796.214741424000 OCC = 4.00000000000000 4.00000000000000 ESUM = -10409.6766222600 JATOM = 1 J = 5 ESX = -45.1233555520000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11205.8913636840 JATOM = 2 J = 1 ESX = -1040.39904488000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11251.0147192360 JATOM = 2 J = 2 ESX = -72.4612163280000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12291.4137641160 JATOM = 2 J = 3 ESX = -46.8696910320000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12363.8749804440 JATOM = 2 J = 4 ESX = -92.9795482240000 OCC = 4.00000000000000 4.00000000000000 ESUM = -12410.7446714760 ESUM = -12503.7242197000 627. ITERATION :CINT Core integral, Spin Up atom 1 11.9982784702091 :CINT Core integral, Spin Up atom 2 9.99608065285176 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= 12.6709328 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897681 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368535 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6934811 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897688 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368609 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000133 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000071 :DIS : CHARGE DISTANCE ( 0.0000133 for atom 1 spin 1) 0.0000817 Big check 0.444D-05 0.755D-05 0.102D-04 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= 12.6934803 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897688 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368611 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724220 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.541 0.000 0.000 11.541 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 8.044 0.000 0.000 -8.044 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 6.663 6.663 6.663 partial forces :FCA002: 2.ATOM -4.644 -4.644 -4.644 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.663199101 6.663199101 6.663199101 partial forces :FGL002: 2.ATOM -4.644205318 -4.644205318 -4.644205318 partial forces