EORB -1.057453 JATOM = 1 J = 1 ESX = -4104.38057989600 OCC = 2.00000000000000 2.00000000000000 ESUM = -5427.99355280900 JATOM = 1 J = 2 ESX = -471.840753840000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9532.37413270500 JATOM = 1 J = 3 ESX = -405.453004336000 OCC = 2.00000000000000 2.00000000000000 ESUM = -10004.2148865450 JATOM = 1 J = 4 ESX = -796.228118352000 OCC = 4.00000000000000 4.00000000000000 ESUM = -10409.6678908810 JATOM = 1 J = 5 ESX = -45.1285353600000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11205.8960092330 JATOM = 2 J = 1 ESX = -1040.39744284000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11251.0245445930 JATOM = 2 J = 2 ESX = -72.4596605760000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12291.4219874330 JATOM = 2 J = 3 ESX = -46.8681320560000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12363.8816480090 JATOM = 2 J = 4 ESX = -92.9764309760000 OCC = 4.00000000000000 4.00000000000000 ESUM = -12410.7497800650 ESUM = -12503.7262110410 87. ITERATION :CINT Core integral, Spin Up atom 1 11.9982790554207 :CINT Core integral, Spin Up atom 2 9.99608052430101 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= 12.6718542 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367569 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955251 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890919 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370268 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004794 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002617 :DIS : CHARGE DISTANCE ( 0.0004794 for atom 1 spin 1) 0.0029644 Big check 0.160D-03 0.273D-03 0.371D-03 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 3 MB MSEC1 MIXING SCHEME WITH 0.136 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955324 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890902 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370267 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.726211 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.324 0.000 0.000 11.324 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 8.200 0.000 0.000 -8.200 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 6.538 6.538 6.538 partial forces :FCA002: 2.ATOM -4.734 -4.734 -4.734 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.537914099 6.537914099 6.537914099 partial forces :FGL002: 2.ATOM -4.734271955 -4.734271955 -4.734271955 partial forces