EORB 0.000000 JATOM = 1 J = 1 ESX = -18906.3489163800 OCC = 2.00000000000000 2.00000000000000 ESUM = -23074.0255988830 JATOM = 1 J = 2 ESX = -3587.31655195000 OCC = 2.00000000000000 2.00000000000000 ESUM = -41980.3745152630 JATOM = 1 J = 3 ESX = -3462.61670669400 OCC = 2.00000000000000 2.00000000000000 ESUM = -45567.6910672130 JATOM = 1 J = 4 ESX = -5530.25251047600 OCC = 4.00000000000000 4.00000000000000 ESUM = -49030.3077739070 JATOM = 1 J = 5 ESX = -916.383407384000 OCC = 2.00000000000000 2.00000000000000 ESUM = -54560.5602843830 JATOM = 1 J = 6 ESX = -859.907780222000 OCC = 2.00000000000000 2.00000000000000 ESUM = -55476.9436917670 JATOM = 1 J = 7 ESX = -1394.75576500400 OCC = 4.00000000000000 4.00000000000000 ESUM = -56336.8514719890 JATOM = 1 J = 8 ESX = -1219.78366453200 OCC = 4.00000000000000 4.00000000000000 ESUM = -57731.6072369930 JATOM = 1 J = 9 ESX = -1733.33494218000 OCC = 6.00000000000000 6.00000000000000 ESUM = -58951.3909015250 JATOM = 1 J = 10 ESX = -237.844705250000 OCC = 2.00000000000000 2.00000000000000 ESUM = -60684.7258437050 JATOM = 1 J = 11 ESX = -212.124950022000 OCC = 2.00000000000000 2.00000000000000 ESUM = -60922.5705489550 JATOM = 1 J = 12 ESX = -337.669630384000 OCC = 4.00000000000000 4.00000000000000 ESUM = -61134.6954989770 JATOM = 1 J = 13 ESX = -256.996914668000 OCC = 4.00000000000000 4.00000000000000 ESUM = -61472.3651293610 JATOM = 1 J = 14 ESX = -361.999938540000 OCC = 6.00000000000000 6.00000000000000 ESUM = -61729.3620440290 JATOM = 1 J = 15 ESX = -52.3302756940000 OCC = 2.00000000000000 2.00000000000000 ESUM = -62091.3619825690 JATOM = 1 J = 16 ESX = -42.0311723580000 OCC = 2.00000000000000 2.00000000000000 ESUM = -62143.6922582630 JATOM = 1 J = 17 ESX = -62.4682418520000 OCC = 4.00000000000000 4.00000000000000 ESUM = -62185.7234306210 JATOM = 1 J = 18 ESX = -202.657851006000 OCC = 6.00000000000000 6.00000000000000 ESUM = -62248.1916724730 JATOM = 1 J = 19 ESX = -261.752193528000 OCC = 8.00000000000000 8.00000000000000 ESUM = -62450.8495234790 JATOM = 1 J = 20 ESX = -32.4923348720000 OCC = 4.00000000000000 4.00000000000000 ESUM = -62712.6017170070 JATOM = 1 J = 21 ESX = -43.9091980800000 OCC = 6.00000000000000 6.00000000000000 ESUM = -62745.0940518790 JATOM = 2 J = 1 ESX = -53.8451071080000 OCC = 2.00000000000000 2.00000000000000 ESUM = -62789.0032499590 ESUM = -62842.8483570670 63. ITERATION :CINT Core integral, Spin Up atom 1 77.9999067064661 :CINT Core integral, Spin Up atom 2 1.99999969561806 IFFT-PARAMETERS USED: 32 32 32 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.1125566 :NTO001: TOTAL CHARGE IN SPHERE 1 = 94.6203602 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2665608 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 103.00000 102.99948 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.1278835 :OTO001: TOTAL CHARGE IN SPHERE 1 = 94.5732694 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2988471 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0464783 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0272502 :DIS : CHARGE DISTANCE ( 0.0464783 for atom 1 spin 1) 0.0737286 Big check 0.155D-01 0.269D-01 0.369D-01 MSEC1 MIXING SCHEME WITH 0.156 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.1278998 :CTO001: TOTAL CHARGE IN SPHERE 1 = 94.5731922 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2989080 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 103.00000 103.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -62842.848357