EORB -0.673055 JATOM = 1 J = 1 ESX = -2053.27309710800 OCC = 2.00000000000000 2.00000000000000 ESUM = -6629.11100451100 JATOM = 1 J = 2 ESX = -236.978359144000 OCC = 2.00000000000000 2.00000000000000 ESUM = -8682.38410161900 JATOM = 1 J = 3 ESX = -203.786351100000 OCC = 2.00000000000000 2.00000000000000 ESUM = -8919.36246076300 JATOM = 1 J = 4 ESX = -400.233467408000 OCC = 4.00000000000000 4.00000000000000 ESUM = -9123.14881186300 JATOM = 1 J = 5 ESX = -23.6556652520000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9523.38227927100 JATOM = 2 J = 1 ESX = -3440.62738565200 OCC = 2.00000000000000 2.00000000000000 ESUM = -9547.03794452300 JATOM = 2 J = 2 ESX = -433.158205856000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12987.6653301750 JATOM = 2 J = 3 ESX = -386.584234848000 OCC = 2.00000000000000 2.00000000000000 ESUM = -13420.8235360310 JATOM = 2 J = 4 ESX = -751.670244816000 OCC = 4.00000000000000 4.00000000000000 ESUM = -13807.4077708790 JATOM = 2 J = 5 ESX = -52.1905739240000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14559.0780156950 JATOM = 2 J = 6 ESX = -36.5466119360000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14611.2685896190 JATOM = 2 J = 7 ESX = -70.1411268880000 OCC = 4.00000000000000 4.00000000000000 ESUM = -14647.8152015550 JATOM = 3 J = 1 ESX = -578.511729768000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14717.9563284430 JATOM = 3 J = 2 ESX = -58.9086935140000 OCC = 2.00000000000000 2.00000000000000 ESUM = -15296.4680582110 JATOM = 3 J = 3 ESX = -47.5671729520000 OCC = 2.00000000000000 2.00000000000000 ESUM = -15355.3767517250 JATOM = 3 J = 4 ESX = -94.0500689160000 OCC = 4.00000000000000 4.00000000000000 ESUM = -15402.9439246770 ESUM = -15496.9939935930 631. ITERATION :CINT Core integral, Spin Up atom 1 11.9991032152681 :CINT Core integral, Spin Up atom 2 17.9989677598474 :CINT Core integral, Spin Up atom 3 9.99999996721053 IFFT-PARAMETERS USED: 18 18 54 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0770732 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293515 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902973 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797113 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809946 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293536 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902934 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797113 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000121 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000037 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000047 :DIS : CHARGE DISTANCE ( 0.0000121 for atom 1 spin 1) 0.0000363 Big check 0.403D-05 0.584D-05 0.725D-05 MSEC1 MIXING SCHEME WITH 0.181 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809926 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293528 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902946 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797127 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.993994 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 84.996 0.000 0.000 -84.996 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 :FOR003: 3.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 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 -84.996 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 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 -84.996000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces