EORB -0.728746 JATOM = 1 J = 1 ESX = -1204.72228575400 OCC = 2.00000000000000 2.00000000000000 ESUM = -16143.1242640780 JATOM = 1 J = 2 ESX = -142.111294952000 OCC = 2.00000000000000 2.00000000000000 ESUM = -17347.8465498320 JATOM = 1 J = 3 ESX = -123.677297290000 OCC = 2.00000000000000 2.00000000000000 ESUM = -17489.9578447840 JATOM = 1 J = 4 ESX = -242.214460960000 OCC = 4.00000000000000 4.00000000000000 ESUM = -17613.6351420740 JATOM = 1 J = 5 ESX = -14.1428531760000 OCC = 2.00000000000000 2.00000000000000 ESUM = -17855.8496030340 JATOM = 2 J = 1 ESX = -1204.72415816000 OCC = 2.00000000000000 2.00000000000000 ESUM = -17869.9924562100 JATOM = 2 J = 2 ESX = -142.113183394000 OCC = 2.00000000000000 2.00000000000000 ESUM = -19074.7166143700 JATOM = 2 J = 3 ESX = -123.679191576000 OCC = 2.00000000000000 2.00000000000000 ESUM = -19216.8297977640 JATOM = 2 J = 4 ESX = -242.218248252000 OCC = 4.00000000000000 4.00000000000000 ESUM = -19340.5089893400 JATOM = 2 J = 5 ESX = -14.1443787820000 OCC = 2.00000000000000 2.00000000000000 ESUM = -19582.7272375920 JATOM = 3 J = 1 ESX = -11378.3174276840 OCC = 2.00000000000000 2.00000000000000 ESUM = -19596.8716163740 JATOM = 3 J = 2 ESX = -1806.26146479600 OCC = 2.00000000000000 2.00000000000000 ESUM = -30975.1890440580 JATOM = 3 J = 3 ESX = -1703.11763718000 OCC = 2.00000000000000 2.00000000000000 ESUM = -32781.4505088540 JATOM = 3 J = 4 ESX = -3163.31325404000 OCC = 4.00000000000000 4.00000000000000 ESUM = -34484.5681460340 JATOM = 3 J = 5 ESX = -382.284010484000 OCC = 2.00000000000000 2.00000000000000 ESUM = -37647.8814000740 JATOM = 3 J = 6 ESX = -338.820016540000 OCC = 2.00000000000000 2.00000000000000 ESUM = -38030.1654105580 JATOM = 3 J = 7 ESX = -630.292247448000 OCC = 4.00000000000000 4.00000000000000 ESUM = -38368.9854270980 JATOM = 3 J = 8 ESX = -478.117599168000 OCC = 4.00000000000000 4.00000000000000 ESUM = -38999.2776745460 JATOM = 3 J = 9 ESX = -701.982576288000 OCC = 6.00000000000000 6.00000000000000 ESUM = -39477.3952737140 JATOM = 3 J = 10 ESX = -73.1017279120000 OCC = 2.00000000000000 2.00000000000000 ESUM = -40179.3778500020 JATOM = 3 J = 11 ESX = -57.1137962600000 OCC = 2.00000000000000 2.00000000000000 ESUM = -40252.4795779140 JATOM = 3 J = 12 ESX = -104.163862616000 OCC = 4.00000000000000 4.00000000000000 ESUM = -40309.5933741740 JATOM = 3 J = 13 ESX = -51.7726900480000 OCC = 4.00000000000000 4.00000000000000 ESUM = -40413.7572367900 JATOM = 3 J = 14 ESX = -75.0407205720000 OCC = 6.00000000000000 6.00000000000000 ESUM = -40465.5299268380 JATOM = 4 J = 1 ESX = -437.656009992000 OCC = 2.00000000000000 2.00000000000000 ESUM = -40540.5706474100 ESUM = -40978.2266574020 62. ITERATION :CINT Core integral, Spin Up atom 1 11.9905335145646 :CINT Core integral, Spin Up atom 2 11.9905351347868 :CINT Core integral, Spin Up atom 3 45.9986304237887 :CINT Core integral, Spin Up atom 4 1.99999998964944 IFFT-PARAMETERS USED: 28 28 28 Allocating CLM-arrays 13 MB Allocating nwav-arrays 1 MB Allocating ifft-arrays 0 MB CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 13.1082048 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.4010742 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.3914917 :NTO003: TOTAL CHARGE IN SPHERE 3 = 53.7607163 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7601229 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 218.00000 217.98294 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.1234346 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.4010395 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.4004704 :OTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603588 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7590563 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004633 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0077451 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002499 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008741 :DIS : CHARGE DISTANCE ( 0.0077451 for atom 2 spin 1) 0.0139530 Big check 0.258D-02 0.180D-02 0.140D-02 allocating PS: 1 MB allocating SB: 1 MB allocating Y,S: 8 MB MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.1232602 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.4012892 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.4007244 :CTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603087 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7590181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40978.226657 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 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 0.022 0.000 0.000 -0.022 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 9.249 -7.970 -4.692 -0.108 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 -0.022 partial forces :FCA004: 4.ATOM -7.970 -4.692 -0.108 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 -0.022000000 -0.022000000 -0.022000000 partial forces :FGL004: 4.ATOM -0.017481645 -9.401481645 9.094963291 partial forces