EORB -0.646145 JATOM = 1 J = 1 ESX = -2052.85059942800 OCC = 2.00000000000000 2.00000000000000 ESUM = -15990.7208972960 JATOM = 1 J = 2 ESX = -236.561102824000 OCC = 2.00000000000000 2.00000000000000 ESUM = -18043.5714967240 JATOM = 1 J = 3 ESX = -203.368861104000 OCC = 2.00000000000000 2.00000000000000 ESUM = -18280.1325995480 JATOM = 1 J = 4 ESX = -399.398517088000 OCC = 4.00000000000000 4.00000000000000 ESUM = -18483.5014606520 JATOM = 1 J = 5 ESX = -23.2229511240000 OCC = 2.00000000000000 2.00000000000000 ESUM = -18882.8999777400 JATOM = 2 J = 1 ESX = -608.320876152000 OCC = 2.00000000000000 2.00000000000000 ESUM = -18906.1229288640 JATOM = 2 J = 2 ESX = -46.8378876400000 OCC = 2.00000000000000 2.00000000000000 ESUM = -19514.4438050160 JATOM = 2 J = 3 ESX = -32.4593533920000 OCC = 2.00000000000000 2.00000000000000 ESUM = -19561.2816926560 JATOM = 2 J = 4 ESX = -64.3801868320000 OCC = 4.00000000000000 4.00000000000000 ESUM = -19593.7410460480 JATOM = 3 J = 1 ESX = -146.030799008000 OCC = 2.00000000000000 2.00000000000000 ESUM = -19658.1212328800 JATOM = 4 J = 1 ESX = -11378.5271014560 OCC = 2.00000000000000 2.00000000000000 ESUM = -19804.1520318880 JATOM = 4 J = 2 ESX = -1806.46388562800 OCC = 2.00000000000000 2.00000000000000 ESUM = -31182.6791333440 JATOM = 4 J = 3 ESX = -1703.32108846000 OCC = 2.00000000000000 2.00000000000000 ESUM = -32989.1430189720 JATOM = 4 J = 4 ESX = -3163.71937554400 OCC = 4.00000000000000 4.00000000000000 ESUM = -34692.4641074320 JATOM = 4 J = 5 ESX = -382.483566784000 OCC = 2.00000000000000 2.00000000000000 ESUM = -37856.1834829760 JATOM = 4 J = 6 ESX = -339.019712756000 OCC = 2.00000000000000 2.00000000000000 ESUM = -38238.6670497600 JATOM = 4 J = 7 ESX = -630.691582880000 OCC = 4.00000000000000 4.00000000000000 ESUM = -38577.6867625160 JATOM = 4 J = 8 ESX = -478.516773672000 OCC = 4.00000000000000 4.00000000000000 ESUM = -39208.3783453960 JATOM = 4 J = 9 ESX = -702.581275896000 OCC = 6.00000000000000 6.00000000000000 ESUM = -39686.8951190680 JATOM = 4 J = 10 ESX = -73.3082338880000 OCC = 2.00000000000000 2.00000000000000 ESUM = -40389.4763949640 JATOM = 4 J = 11 ESX = -57.3210833640000 OCC = 2.00000000000000 2.00000000000000 ESUM = -40462.7846288520 JATOM = 4 J = 12 ESX = -104.580281320000 OCC = 4.00000000000000 4.00000000000000 ESUM = -40520.1057122160 JATOM = 4 J = 13 ESX = -52.1935836480000 OCC = 4.00000000000000 4.00000000000000 ESUM = -40624.6859935360 JATOM = 4 J = 14 ESX = -75.6731490120000 OCC = 6.00000000000000 6.00000000000000 ESUM = -40676.8795771840 ESUM = -40752.5527261960 886. ITERATION :CINT Core integral, Spin Up atom 1 11.9984738711556 :CINT Core integral, Spin Up atom 2 9.99906918878722 :CINT Core integral, Spin Up atom 3 1.99999999837443 :CINT Core integral, Spin Up atom 4 45.9971958885380 IFFT-PARAMETERS USED: 20 20 42 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197131 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663813 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060216 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189391 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435230 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300542 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663894 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060592 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189260 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435983 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001511 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000515 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000454 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000675 :DIS : CHARGE DISTANCE ( 0.0001511 for atom 1 spin 1) 0.0006311 Big check 0.504D-04 0.634D-04 0.789D-04 MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300798 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663868 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060546 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189276 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435911 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552726 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 :FOR002: 2.ATOM 49.662 0.000 0.000 49.662 partial forces 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 :FOR004: 4.ATOM 128.010 0.000 0.000 128.010 partial forces 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.662 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.010 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.662000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.010000000 partial forces