EORB 0.000000 JATOM = 1 J = 1 ESX = -17941.1719494460 OCC = 2.00000000000000 2.00000000000000 ESUM = -21904.7592617360 JATOM = 1 J = 2 ESX = -3376.28095695400 OCC = 2.00000000000000 2.00000000000000 ESUM = -39845.9312111820 JATOM = 1 J = 3 ESX = -3256.92084981400 OCC = 2.00000000000000 2.00000000000000 ESUM = -43222.2121681360 JATOM = 1 J = 4 ESX = -5260.58948434800 OCC = 4.00000000000000 4.00000000000000 ESUM = -46479.1330179500 JATOM = 1 J = 5 ESX = -856.497166866000 OCC = 2.00000000000000 2.00000000000000 ESUM = -51739.7225022980 JATOM = 1 J = 6 ESX = -802.426660524000 OCC = 2.00000000000000 2.00000000000000 ESUM = -52596.2196691640 JATOM = 1 J = 7 ESX = -1314.43648791200 OCC = 4.00000000000000 4.00000000000000 ESUM = -53398.6463296880 JATOM = 1 J = 8 ESX = -1145.34219281200 OCC = 4.00000000000000 4.00000000000000 ESUM = -54713.0828176000 JATOM = 1 J = 9 ESX = -1630.75291821600 OCC = 6.00000000000000 6.00000000000000 ESUM = -55858.4250104120 JATOM = 1 J = 10 ESX = -219.293685962000 OCC = 2.00000000000000 2.00000000000000 ESUM = -57489.1779286280 JATOM = 1 J = 11 ESX = -194.823427920000 OCC = 2.00000000000000 2.00000000000000 ESUM = -57708.4716145900 JATOM = 1 J = 12 ESX = -313.069008596000 OCC = 4.00000000000000 4.00000000000000 ESUM = -57903.2950425100 JATOM = 1 J = 13 ESX = -235.792401664000 OCC = 4.00000000000000 4.00000000000000 ESUM = -58216.3640511060 JATOM = 1 J = 14 ESX = -332.725064646000 OCC = 6.00000000000000 6.00000000000000 ESUM = -58452.1564527700 JATOM = 1 J = 15 ESX = -47.4240580020000 OCC = 2.00000000000000 2.00000000000000 ESUM = -58784.8815174160 JATOM = 1 J = 16 ESX = -37.7691369920000 OCC = 2.00000000000000 2.00000000000000 ESUM = -58832.3055754180 JATOM = 1 J = 17 ESX = -56.8588409320000 OCC = 4.00000000000000 4.00000000000000 ESUM = -58870.0747124100 JATOM = 1 J = 18 ESX = -180.188433450000 OCC = 6.00000000000000 6.00000000000000 ESUM = -58926.9335533420 JATOM = 1 J = 19 ESX = -232.829018832000 OCC = 8.00000000000000 8.00000000000000 ESUM = -59107.1219867920 JATOM = 1 J = 20 ESX = -28.6714789920000 OCC = 4.00000000000000 4.00000000000000 ESUM = -59339.9510056240 JATOM = 1 J = 21 ESX = -38.8216241340000 OCC = 6.00000000000000 6.00000000000000 ESUM = -59368.6224846160 JATOM = 2 J = 1 ESX = -36.9222862080000 OCC = 2.00000000000000 2.00000000000000 ESUM = -59407.4441087500 ESUM = -59444.3663949580 49. ITERATION :CINT Core integral, Spin Up atom 1 77.9985088751472 :CINT Core integral, Spin Up atom 2 1.99999986329185 IFFT-PARAMETERS USED: 26 26 26 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9813253 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8022824 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2771874 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.06080 0.99939 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9206161 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8021039 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772800 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001315 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000722 :DIS : CHARGE DISTANCE ( 0.0001315 for atom 1 spin 1) 0.0002037 Big check 0.438D-04 0.750D-04 0.102D-03 MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9206157 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8021067 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772776 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.366395