EORB -0.748084 JATOM = 1 J = 1 ESX = -2053.67493610800 OCC = 2.00000000000000 2.00000000000000 ESUM = -12892.9085562170 JATOM = 1 J = 2 ESX = -237.373326940000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14946.5834923250 JATOM = 1 J = 3 ESX = -204.181710756000 OCC = 2.00000000000000 2.00000000000000 ESUM = -15183.9568192650 JATOM = 1 J = 4 ESX = -401.024129488000 OCC = 4.00000000000000 4.00000000000000 ESUM = -15388.1385300210 JATOM = 1 J = 5 ESX = -24.0615647000000 OCC = 2.00000000000000 2.00000000000000 ESUM = -15789.1626595090 JATOM = 2 J = 1 ESX = -9289.07338509200 OCC = 2.00000000000000 2.00000000000000 ESUM = -15813.2242242090 JATOM = 2 J = 2 ESX = -1421.29837967600 OCC = 2.00000000000000 2.00000000000000 ESUM = -25102.2976093010 JATOM = 2 J = 3 ESX = -1331.39896414800 OCC = 2.00000000000000 2.00000000000000 ESUM = -26523.5959889770 JATOM = 2 J = 4 ESX = -2501.39841062400 OCC = 4.00000000000000 4.00000000000000 ESUM = -27854.9949531250 JATOM = 2 J = 5 ESX = -280.275387352000 OCC = 2.00000000000000 2.00000000000000 ESUM = -30356.3933637490 JATOM = 2 J = 6 ESX = -243.323951188000 OCC = 2.00000000000000 2.00000000000000 ESUM = -30636.6687511010 JATOM = 2 J = 7 ESX = -456.565437432000 OCC = 4.00000000000000 4.00000000000000 ESUM = -30879.9927022890 JATOM = 2 J = 8 ESX = -326.260375528000 OCC = 4.00000000000000 4.00000000000000 ESUM = -31336.5581397210 JATOM = 2 J = 9 ESX = -479.955173496000 OCC = 6.00000000000000 6.00000000000000 ESUM = -31662.8185152490 JATOM = 2 J = 10 ESX = -45.0729919200000 OCC = 2.00000000000000 2.00000000000000 ESUM = -32142.7736887450 JATOM = 2 J = 11 ESX = -32.3779411560000 OCC = 2.00000000000000 2.00000000000000 ESUM = -32187.8466806650 JATOM = 2 J = 12 ESX = -59.0483752880000 OCC = 4.00000000000000 4.00000000000000 ESUM = -32220.2246218210 ESUM = -32279.2729971090 400. ITERATION :CINT Core integral, Spin Up atom 1 11.9994820483486 :CINT Core integral, Spin Up atom 2 35.9976705135100 IFFT-PARAMETERS USED: 18 18 28 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3992280 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728090 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246949 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4049578 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727389 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247822 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001775 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001339 :DIS : CHARGE DISTANCE ( 0.0001775 for atom 1 spin 1) 0.0006227 Big check 0.592D-04 0.111D-03 0.156D-03 MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4049490 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727564 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272997 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 50.438 0.000 0.000 -50.438 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 -50.438 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 -50.438000000 partial forces