EORB -1.053592 JATOM = 1 J = 1 ESX = -4104.37613516800 OCC = 2.00000000000000 2.00000000000000 ESUM = -5428.00813069400 JATOM = 1 J = 2 ESX = -471.836205440000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9532.38426586200 JATOM = 1 J = 3 ESX = -405.448454120000 OCC = 2.00000000000000 2.00000000000000 ESUM = -10004.2204713020 JATOM = 1 J = 4 ESX = -796.219018864000 OCC = 4.00000000000000 4.00000000000000 ESUM = -10409.6689254220 JATOM = 1 J = 5 ESX = -45.1250555760000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11205.8879442860 JATOM = 2 J = 1 ESX = -1040.39920504800 OCC = 2.00000000000000 2.00000000000000 ESUM = -11251.0129998620 JATOM = 2 J = 2 ESX = -72.4612064240000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12291.4122049100 JATOM = 2 J = 3 ESX = -46.8696923360000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12363.8734113340 JATOM = 2 J = 4 ESX = -92.9795495520000 OCC = 4.00000000000000 4.00000000000000 ESUM = -12410.7431036700 ESUM = -12503.7226532220 752. ITERATION :CINT Core integral, Spin Up atom 1 11.9982786745024 :CINT Core integral, Spin Up atom 2 9.99608071248723 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= 12.6714755 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896604 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368258 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6942999 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895837 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368413 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000788 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000231 :DIS : CHARGE DISTANCE ( 0.0000788 for atom 1 spin 1) 0.0004075 Big check 0.263D-04 0.410D-04 0.509D-04 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 3 MB MSEC1 MIXING SCHEME WITH 0.139 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6942576 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895896 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368461 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722653 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.502 0.000 0.000 11.502 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 8.149 0.000 0.000 -8.149 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 6.641 6.641 6.641 partial forces :FCA002: 2.ATOM -4.705 -4.705 -4.705 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.640682442 6.640682442 6.640682442 partial forces :FGL002: 2.ATOM -4.704827093 -4.704827093 -4.704827093 partial forces