EORB 0.000000 JATOM = 1 J = 1 ESX = -18422.2348958840 OCC = 2.00000000000000 2.00000000000000 ESUM = -22480.9268034830 JATOM = 1 J = 2 ESX = -3481.03084118600 OCC = 2.00000000000000 2.00000000000000 ESUM = -40903.1616993670 JATOM = 1 J = 3 ESX = -3358.64725380000 OCC = 2.00000000000000 2.00000000000000 ESUM = -44384.1925405530 JATOM = 1 J = 4 ESX = -5394.61362505600 OCC = 4.00000000000000 4.00000000000000 ESUM = -47742.8397943530 JATOM = 1 J = 5 ESX = -886.177182192000 OCC = 2.00000000000000 2.00000000000000 ESUM = -53137.4534194090 JATOM = 1 J = 6 ESX = -830.804508508000 OCC = 2.00000000000000 2.00000000000000 ESUM = -54023.6306016010 JATOM = 1 J = 7 ESX = -1354.22540275600 OCC = 4.00000000000000 4.00000000000000 ESUM = -54854.4351101090 JATOM = 1 J = 8 ESX = -1182.15529712800 OCC = 4.00000000000000 4.00000000000000 ESUM = -56208.6605128650 JATOM = 1 J = 9 ESX = -1681.51154774400 OCC = 6.00000000000000 6.00000000000000 ESUM = -57390.8158099930 JATOM = 1 J = 10 ESX = -228.479338886000 OCC = 2.00000000000000 2.00000000000000 ESUM = -59072.3273577370 JATOM = 1 J = 11 ESX = -203.342664704000 OCC = 2.00000000000000 2.00000000000000 ESUM = -59300.8066966230 JATOM = 1 J = 12 ESX = -325.240024020000 OCC = 4.00000000000000 4.00000000000000 ESUM = -59504.1493613270 JATOM = 1 J = 13 ESX = -246.213116580000 OCC = 4.00000000000000 4.00000000000000 ESUM = -59829.3893853470 JATOM = 1 J = 14 ESX = -347.117187642000 OCC = 6.00000000000000 6.00000000000000 ESUM = -60075.6025019270 JATOM = 1 J = 15 ESX = -49.7766717680000 OCC = 2.00000000000000 2.00000000000000 ESUM = -60422.7196895690 JATOM = 1 J = 16 ESX = -39.7927283240000 OCC = 2.00000000000000 2.00000000000000 ESUM = -60472.4963613370 JATOM = 1 J = 17 ESX = -59.5313364600000 OCC = 4.00000000000000 4.00000000000000 ESUM = -60512.2890896610 JATOM = 1 J = 18 ESX = -191.114946114000 OCC = 6.00000000000000 6.00000000000000 ESUM = -60571.8204261210 JATOM = 1 J = 19 ESX = -246.891542168000 OCC = 8.00000000000000 8.00000000000000 ESUM = -60762.9353722350 JATOM = 1 J = 20 ESX = -30.4319516440000 OCC = 4.00000000000000 4.00000000000000 ESUM = -61009.8269144030 JATOM = 1 J = 21 ESX = -41.1539153340000 OCC = 6.00000000000000 6.00000000000000 ESUM = -61040.2588660470 JATOM = 2 J = 1 ESX = -37.2989389680000 OCC = 2.00000000000000 2.00000000000000 ESUM = -61081.4127813810 ESUM = -61118.7117203490 54. ITERATION :CINT Core integral, Spin Up atom 1 77.9990301405349 :CINT Core integral, Spin Up atom 2 1.99999990052045 IFFT-PARAMETERS USED: 26 26 26 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7473031 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9756407 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2755314 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99848 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7478114 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815585 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2706301 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052144 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0037166 :DIS : CHARGE DISTANCE ( 0.0052144 for atom 1 spin 1) 0.0089310 Big check 0.174D-02 0.320D-02 0.447D-02 MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7478602 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9814997 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2706401 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.711720