EORB -0.684827 JATOM = 1 J = 1 ESX = -2053.25701749200 OCC = 2.00000000000000 2.00000000000000 ESUM = -8674.02710122500 JATOM = 1 J = 2 ESX = -236.958721752000 OCC = 2.00000000000000 2.00000000000000 ESUM = -10727.2841187170 JATOM = 1 J = 3 ESX = -203.767051984000 OCC = 2.00000000000000 2.00000000000000 ESUM = -10964.2428404690 JATOM = 1 J = 4 ESX = -400.194811576000 OCC = 4.00000000000000 4.00000000000000 ESUM = -11168.0098924530 JATOM = 1 J = 5 ESX = -23.6359605400000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11568.2047040290 JATOM = 2 J = 1 ESX = -3440.58623028400 OCC = 2.00000000000000 2.00000000000000 ESUM = -11591.8406645690 JATOM = 2 J = 2 ESX = -433.117068112000 OCC = 2.00000000000000 2.00000000000000 ESUM = -15032.4268948530 JATOM = 2 J = 3 ESX = -386.543089248000 OCC = 2.00000000000000 2.00000000000000 ESUM = -15465.5439629650 JATOM = 2 J = 4 ESX = -751.587957216000 OCC = 4.00000000000000 4.00000000000000 ESUM = -15852.0870522130 JATOM = 2 J = 5 ESX = -52.1473345320000 OCC = 2.00000000000000 2.00000000000000 ESUM = -16603.6750094290 JATOM = 2 J = 6 ESX = -36.5032733480000 OCC = 2.00000000000000 2.00000000000000 ESUM = -16655.8223439610 JATOM = 2 J = 7 ESX = -70.0543060640000 OCC = 4.00000000000000 4.00000000000000 ESUM = -16692.3256173090 JATOM = 3 J = 1 ESX = -2339.91019861800 OCC = 2.00000000000000 2.00000000000000 ESUM = -16762.3799233730 JATOM = 3 J = 2 ESX = -315.128333098000 OCC = 2.00000000000000 2.00000000000000 ESUM = -19102.2901219910 JATOM = 3 J = 3 ESX = -286.605226076000 OCC = 2.00000000000000 2.00000000000000 ESUM = -19417.4184550890 JATOM = 3 J = 4 ESX = -553.098276060000 OCC = 4.00000000000000 4.00000000000000 ESUM = -19704.0236811650 JATOM = 3 J = 5 ESX = -47.1247628660000 OCC = 2.00000000000000 2.00000000000000 ESUM = -20257.1219572250 JATOM = 3 J = 6 ESX = -36.7671906120000 OCC = 2.00000000000000 2.00000000000000 ESUM = -20304.2467200910 JATOM = 3 J = 7 ESX = -70.4512293400000 OCC = 4.00000000000000 4.00000000000000 ESUM = -20341.0139107030 JATOM = 3 J = 8 ESX = -34.1034316880000 OCC = 4.00000000000000 4.00000000000000 ESUM = -20411.4651400430 JATOM = 3 J = 9 ESX = -50.3481232140000 OCC = 6.00000000000000 6.00000000000000 ESUM = -20445.5685717310 ESUM = -20495.9166949450 203. ITERATION :CINT Core integral, Spin Up atom 1 11.9991089890793 :CINT Core integral, Spin Up atom 2 17.9991907503380 :CINT Core integral, Spin Up atom 3 27.9999458295658 IFFT-PARAMETERS USED: 18 18 58 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3649168 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0790332 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8135096 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8464932 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689379 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782683 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139189 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466877 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005377 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003634 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001522 :DIS : CHARGE DISTANCE ( 0.0005377 for atom 1 spin 1) 0.0019545 Big check 0.179D-03 0.294D-03 0.391D-03 MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690095 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783070 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138507 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466752 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.916695 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 115.913 0.000 0.000 -115.913 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 -115.913 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 -115.913000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces