EORB 0.000000 JATOM = 1 J = 1 ESX = -5912.41609545400 OCC = 2.00000000000000 2.00000000000000 ESUM = -6798.78967942400 JATOM = 1 J = 2 ESX = -944.415481422000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12711.2057748780 JATOM = 1 J = 3 ESX = -891.493442942000 OCC = 2.00000000000000 2.00000000000000 ESUM = -13655.6212563000 JATOM = 1 J = 4 ESX = -1651.68557817600 OCC = 4.00000000000000 4.00000000000000 ESUM = -14547.1146992420 JATOM = 1 J = 5 ESX = -201.641531892000 OCC = 2.00000000000000 2.00000000000000 ESUM = -16198.8002774180 JATOM = 1 J = 6 ESX = -179.242294114000 OCC = 2.00000000000000 2.00000000000000 ESUM = -16400.4418093100 JATOM = 1 J = 7 ESX = -332.681202720000 OCC = 4.00000000000000 4.00000000000000 ESUM = -16579.6841034240 JATOM = 1 J = 8 ESX = -254.402574948000 OCC = 4.00000000000000 4.00000000000000 ESUM = -16912.3653061440 JATOM = 1 J = 9 ESX = -373.293103692000 OCC = 6.00000000000000 6.00000000000000 ESUM = -17166.7678810920 JATOM = 1 J = 10 ESX = -39.0510316460000 OCC = 2.00000000000000 2.00000000000000 ESUM = -17540.0609847840 JATOM = 1 J = 11 ESX = -30.7329990900000 OCC = 2.00000000000000 2.00000000000000 ESUM = -17579.1120164300 JATOM = 1 J = 12 ESX = -55.9250896360000 OCC = 4.00000000000000 4.00000000000000 ESUM = -17609.8450155200 JATOM = 1 J = 13 ESX = -28.6239359560000 OCC = 4.00000000000000 4.00000000000000 ESUM = -17665.7701051560 JATOM = 1 J = 14 ESX = -41.4797223480000 OCC = 6.00000000000000 6.00000000000000 ESUM = -17694.3940411120 ESUM = -17735.8737634600 49. ITERATION :CINT Core integral, Spin Up atom 1 45.9992670731250 IFFT-PARAMETERS USED: 18 18 18 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0003775 :NTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989077 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99929 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0010958 :OTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989042 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000061 :DIS : CHARGE DISTANCE ( 0.0000061 for atom 1 spin 1) 0.0000061 Big check 0.203D-05 0.432D-05 0.610D-05 MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0010963 :CTO001: TOTAL CHARGE IN SPHERE 1 = 54.9989037 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17735.873763