EORB -1.055685 JATOM = 1 J = 1 ESX = -4104.37479191200 OCC = 2.00000000000000 2.00000000000000 ESUM = -5428.01740530300 JATOM = 1 J = 2 ESX = -471.834610024000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9532.39219721500 JATOM = 1 J = 3 ESX = -405.446881592000 OCC = 2.00000000000000 2.00000000000000 ESUM = -10004.2268072390 JATOM = 1 J = 4 ESX = -796.215870096000 OCC = 4.00000000000000 4.00000000000000 ESUM = -10409.6736888310 JATOM = 1 J = 5 ESX = -45.1238186080000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11205.8895589270 JATOM = 2 J = 1 ESX = -1040.39903451200 OCC = 2.00000000000000 2.00000000000000 ESUM = -11251.0133775350 JATOM = 2 J = 2 ESX = -72.4611829280000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12291.4124120470 JATOM = 2 J = 3 ESX = -46.8696589840000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12363.8735949750 JATOM = 2 J = 4 ESX = -92.9794839360000 OCC = 4.00000000000000 4.00000000000000 ESUM = -12410.7432539590 ESUM = -12503.7227378950 732. ITERATION :CINT Core integral, Spin Up atom 1 11.9982785250693 :CINT Core integral, Spin Up atom 2 9.99608066307161 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= 12.6712557 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896451 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368958 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6937013 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897189 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368558 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000548 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000379 :DIS : CHARGE DISTANCE ( 0.0000548 for atom 1 spin 1) 0.0003708 Big check 0.183D-04 0.333D-04 0.463D-04 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 3 MB MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6937001 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897195 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368557 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722738 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.562 0.000 0.000 11.562 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 8.053 0.000 0.000 -8.053 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 6.675 6.675 6.675 partial forces :FCA002: 2.ATOM -4.649 -4.649 -4.649 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.675323456 6.675323456 6.675323456 partial forces :FGL002: 2.ATOM -4.649401470 -4.649401470 -4.649401470 partial forces