EORB -0.687520 JATOM = 1 J = 1 ESX = -2053.58556901600 OCC = 2.00000000000000 2.00000000000000 ESUM = -6200.44586443600 JATOM = 1 J = 2 ESX = -237.292320228000 OCC = 2.00000000000000 2.00000000000000 ESUM = -8254.03143345200 JATOM = 1 J = 3 ESX = -204.100266652000 OCC = 2.00000000000000 2.00000000000000 ESUM = -8491.32375368000 JATOM = 1 J = 4 ESX = -400.861301008000 OCC = 4.00000000000000 4.00000000000000 ESUM = -8695.42402033200 JATOM = 1 J = 5 ESX = -23.9563670480000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9096.28532134000 JATOM = 2 J = 1 ESX = -3218.07550390800 OCC = 2.00000000000000 2.00000000000000 ESUM = -9120.24168838800 JATOM = 2 J = 2 ESX = -399.670755024000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12338.3171922960 JATOM = 2 J = 3 ESX = -355.103991500000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12737.9879473200 JATOM = 2 J = 4 ESX = -691.467724928000 OCC = 4.00000000000000 4.00000000000000 ESUM = -13093.0919388200 JATOM = 2 J = 5 ESX = -46.0623286400000 OCC = 2.00000000000000 2.00000000000000 ESUM = -13784.5596637480 JATOM = 2 J = 6 ESX = -31.3724563800000 OCC = 2.00000000000000 2.00000000000000 ESUM = -13830.6219923880 JATOM = 2 J = 7 ESX = -60.2309290480000 OCC = 4.00000000000000 4.00000000000000 ESUM = -13861.9944487680 JATOM = 3 J = 1 ESX = -367.210645160000 OCC = 2.00000000000000 2.00000000000000 ESUM = -13922.2253778160 ESUM = -14289.4360229760 509. ITERATION :CINT Core integral, Spin Up atom 1 11.9993700461075 :CINT Core integral, Spin Up atom 2 17.9987978340704 :CINT Core integral, Spin Up atom 3 1.99999999545621 IFFT-PARAMETERS USED: 18 18 30 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5244055 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345637 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230614 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783068 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280554 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345486 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230313 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783924 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008235 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000263 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000888 :DIS : CHARGE DISTANCE ( 0.0008235 for atom 1 spin 1) 0.0018772 Big check 0.274D-03 0.338D-03 0.313D-03 MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280896 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345461 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230236 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783855 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436023 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 15.829 0.000 0.000 15.829 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 88.698 0.000 0.000 -88.698 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 15.829 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.698 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 15.829000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.698000000 partial forces