EORB -0.701863 JATOM = 1 J = 1 ESX = -5470.65177297400 OCC = 2.00000000000000 2.00000000000000 ESUM = -12319.4397041310 JATOM = 1 J = 2 ESX = -862.617368870000 OCC = 2.00000000000000 2.00000000000000 ESUM = -17790.0914771050 JATOM = 1 J = 3 ESX = -812.402632416000 OCC = 2.00000000000000 2.00000000000000 ESUM = -18652.7088459750 JATOM = 1 J = 4 ESX = -1512.57358502800 OCC = 4.00000000000000 4.00000000000000 ESUM = -19465.1114783910 JATOM = 1 J = 5 ESX = -180.466188148000 OCC = 2.00000000000000 2.00000000000000 ESUM = -20977.6850634190 JATOM = 1 J = 6 ESX = -159.400478758000 OCC = 2.00000000000000 2.00000000000000 ESUM = -21158.1512515670 JATOM = 1 J = 7 ESX = -297.107248060000 OCC = 4.00000000000000 4.00000000000000 ESUM = -21317.5517303250 JATOM = 1 J = 8 ESX = -223.229655868000 OCC = 4.00000000000000 4.00000000000000 ESUM = -21614.6589783850 JATOM = 1 J = 9 ESX = -327.908442540000 OCC = 6.00000000000000 6.00000000000000 ESUM = -21837.8886342530 JATOM = 1 J = 10 ESX = -33.7567655920000 OCC = 2.00000000000000 2.00000000000000 ESUM = -22165.7970767930 JATOM = 1 J = 11 ESX = -26.1005825440000 OCC = 2.00000000000000 2.00000000000000 ESUM = -22199.5538423850 JATOM = 1 J = 12 ESX = -47.6805441680000 OCC = 4.00000000000000 4.00000000000000 ESUM = -22225.6544249290 JATOM = 1 J = 13 ESX = -22.6815877000000 OCC = 4.00000000000000 4.00000000000000 ESUM = -22273.3349690970 JATOM = 1 J = 14 ESX = -32.8699834080000 OCC = 6.00000000000000 6.00000000000000 ESUM = -22296.0165567970 JATOM = 2 J = 1 ESX = -2053.12227856000 OCC = 2.00000000000000 2.00000000000000 ESUM = -22328.8865402050 JATOM = 2 J = 2 ESX = -236.821083492000 OCC = 2.00000000000000 2.00000000000000 ESUM = -24382.0088187650 JATOM = 2 J = 3 ESX = -203.629710616000 OCC = 2.00000000000000 2.00000000000000 ESUM = -24618.8299022570 JATOM = 2 J = 4 ESX = -399.920077456000 OCC = 4.00000000000000 4.00000000000000 ESUM = -24822.4596128730 JATOM = 2 J = 5 ESX = -23.4966076960000 OCC = 2.00000000000000 2.00000000000000 ESUM = -25222.3796903290 JATOM = 3 J = 1 ESX = -3440.42798969600 OCC = 2.00000000000000 2.00000000000000 ESUM = -25245.8762980250 JATOM = 3 J = 2 ESX = -432.958700532000 OCC = 2.00000000000000 2.00000000000000 ESUM = -28686.3042877210 JATOM = 3 J = 3 ESX = -386.384810244000 OCC = 2.00000000000000 2.00000000000000 ESUM = -29119.2629882530 JATOM = 3 J = 4 ESX = -751.271369568000 OCC = 4.00000000000000 4.00000000000000 ESUM = -29505.6477984970 JATOM = 3 J = 5 ESX = -51.9874637480000 OCC = 2.00000000000000 2.00000000000000 ESUM = -30256.9191680650 JATOM = 3 J = 6 ESX = -36.3433519720000 OCC = 2.00000000000000 2.00000000000000 ESUM = -30308.9066318130 JATOM = 3 J = 7 ESX = -69.7343754080000 OCC = 4.00000000000000 4.00000000000000 ESUM = -30345.2499837850 ESUM = -30414.9843591930 50. ITERATION :CINT Core integral, Spin Up atom 1 45.9976056445727 :CINT Core integral, Spin Up atom 2 11.9991141414817 :CINT Core integral, Spin Up atom 3 17.9991916255862 IFFT-PARAMETERS USED: 18 18 60 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2496124 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698422 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345709 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027857 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551019 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698309 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345150 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030186 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000681 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000648 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002133 :DIS : CHARGE DISTANCE ( 0.0002133 for atom 3 spin 1) 0.0006243 Big check 0.711D-04 0.102D-03 0.125D-03 MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551645 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698321 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345137 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029880 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984359 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 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 :FOR002: 2.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 :FOR003: 3.ATOM 121.864 0.000 0.000 121.864 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 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 121.864 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 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 121.864000000 partial forces