EORB -0.274254 JATOM = 1 J = 1 ESX = -1299.05006371200 OCC = 2.00000000000000 2.00000000000000 ESUM = -14800.3840174900 JATOM = 1 J = 2 ESX = -154.451795772000 OCC = 2.00000000000000 2.00000000000000 ESUM = -16099.4340812020 JATOM = 1 J = 3 ESX = -135.084279302000 OCC = 2.00000000000000 2.00000000000000 ESUM = -16253.8858769740 JATOM = 1 J = 4 ESX = -264.143867620000 OCC = 4.00000000000000 4.00000000000000 ESUM = -16388.9701562760 JATOM = 1 J = 5 ESX = -15.1540900520000 OCC = 2.00000000000000 2.00000000000000 ESUM = -16653.1140238960 JATOM = 2 J = 1 ESX = -11378.3295364320 OCC = 2.00000000000000 2.00000000000000 ESUM = -16668.2681139480 JATOM = 2 J = 2 ESX = -1806.27204659200 OCC = 2.00000000000000 2.00000000000000 ESUM = -28046.5976503800 JATOM = 2 J = 3 ESX = -1703.12845753600 OCC = 2.00000000000000 2.00000000000000 ESUM = -29852.8696969720 JATOM = 2 J = 4 ESX = -3163.33471850400 OCC = 4.00000000000000 4.00000000000000 ESUM = -31555.9981545080 JATOM = 2 J = 5 ESX = -382.293615776000 OCC = 2.00000000000000 2.00000000000000 ESUM = -34719.3328730120 JATOM = 2 J = 6 ESX = -338.829673148000 OCC = 2.00000000000000 2.00000000000000 ESUM = -35101.6264887880 JATOM = 2 J = 7 ESX = -630.311508296000 OCC = 4.00000000000000 4.00000000000000 ESUM = -35440.4561619360 JATOM = 2 J = 8 ESX = -478.136953344000 OCC = 4.00000000000000 4.00000000000000 ESUM = -36070.7676702320 JATOM = 2 J = 9 ESX = -702.011573016000 OCC = 6.00000000000000 6.00000000000000 ESUM = -36548.9046235760 JATOM = 2 J = 10 ESX = -73.1121979600000 OCC = 2.00000000000000 2.00000000000000 ESUM = -37250.9161965920 JATOM = 2 J = 11 ESX = -57.1243971600000 OCC = 2.00000000000000 2.00000000000000 ESUM = -37324.0283945520 JATOM = 2 J = 12 ESX = -104.185356592000 OCC = 4.00000000000000 4.00000000000000 ESUM = -37381.1527917120 JATOM = 2 J = 13 ESX = -51.7950686000000 OCC = 4.00000000000000 4.00000000000000 ESUM = -37485.3381483040 JATOM = 2 J = 14 ESX = -75.0745142760000 OCC = 6.00000000000000 6.00000000000000 ESUM = -37537.1332169040 JATOM = 3 J = 1 ESX = -145.785461940000 OCC = 2.00000000000000 2.00000000000000 ESUM = -37612.2077311800 JATOM = 4 J = 1 ESX = -145.693967852000 OCC = 2.00000000000000 2.00000000000000 ESUM = -37757.9931931200 ESUM = -37903.6871609720 68. ITERATION :CINT Core integral, Spin Up atom 1 11.9970987248064 :CINT Core integral, Spin Up atom 2 45.9972208444440 :CINT Core integral, Spin Up atom 3 1.99999994935447 :CINT Core integral, Spin Up atom 4 1.99999994995759 IFFT-PARAMETERS USED: 20 20 66 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7425255 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0407092 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3813330 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4180903 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052569 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99260 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7497823 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0416671 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3814564 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4175974 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052215 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008778 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001130 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004258 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000323 :DIS : CHARGE DISTANCE ( 0.0008778 for atom 1 spin 1) 0.0020200 Big check 0.293D-03 0.288D-03 0.289D-03 MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7499448 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0414237 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3814248 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4176650 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052259 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.687161 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 23.824 0.000 0.000 -23.824 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 :FOR004: 4.ATOM 1.170 0.000 0.000 1.170 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 -23.824 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 1.170 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 -23.824000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 1.170000000 partial forces