EORB -0.680806 JATOM = 1 J = 1 ESX = -2053.54015323200 OCC = 2.00000000000000 2.00000000000000 ESUM = -7415.12971539700 JATOM = 1 J = 2 ESX = -237.241549432000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9468.66986862900 JATOM = 1 J = 3 ESX = -204.049993880000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9705.91141806100 JATOM = 1 J = 4 ESX = -400.760672896000 OCC = 4.00000000000000 4.00000000000000 ESUM = -9909.96141194100 JATOM = 1 J = 5 ESX = -23.9147657680000 OCC = 2.00000000000000 2.00000000000000 ESUM = -10310.7220848370 JATOM = 2 J = 1 ESX = -3440.84801486400 OCC = 2.00000000000000 2.00000000000000 ESUM = -10334.6368506050 JATOM = 2 J = 2 ESX = -433.380690116000 OCC = 2.00000000000000 2.00000000000000 ESUM = -13775.4848654690 JATOM = 2 J = 3 ESX = -386.806487616000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14208.8655555850 JATOM = 2 J = 4 ESX = -752.114809336000 OCC = 4.00000000000000 4.00000000000000 ESUM = -14595.6720432010 JATOM = 2 J = 5 ESX = -52.4103499240000 OCC = 2.00000000000000 2.00000000000000 ESUM = -15347.7868525370 JATOM = 2 J = 6 ESX = -36.7662579480000 OCC = 2.00000000000000 2.00000000000000 ESUM = -15400.1972024610 JATOM = 2 J = 7 ESX = -70.5802254880000 OCC = 4.00000000000000 4.00000000000000 ESUM = -15436.9634604090 JATOM = 3 J = 1 ESX = -1157.24302956000 OCC = 2.00000000000000 2.00000000000000 ESUM = -15507.5436858970 JATOM = 3 J = 2 ESX = -118.059196352000 OCC = 2.00000000000000 2.00000000000000 ESUM = -16664.7867154570 JATOM = 3 J = 3 ESX = -95.3737793080000 OCC = 2.00000000000000 2.00000000000000 ESUM = -16782.8459118090 JATOM = 3 J = 4 ESX = -188.579273440000 OCC = 4.00000000000000 4.00000000000000 ESUM = -16878.2196911170 JATOM = 4 J = 1 ESX = -191.109614124000 OCC = 2.00000000000000 2.00000000000000 ESUM = -17066.7989645570 ESUM = -17257.9085786810 966. ITERATION :CINT Core integral, Spin Up atom 1 11.9990661188578 :CINT Core integral, Spin Up atom 2 17.9991403875947 :CINT Core integral, Spin Up atom 3 9.99999981952435 :CINT Core integral, Spin Up atom 4 1.99999999815364 IFFT-PARAMETERS USED: 18 18 40 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8237630 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587706 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878499 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929117 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467570 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8274303 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587681 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878460 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929138 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467569 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000180 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000039 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000032 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000009 :DIS : CHARGE DISTANCE ( 0.0000180 for atom 1 spin 1) 0.0000519 Big check 0.599D-05 0.661D-05 0.649D-05 MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8274354 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587651 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878473 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929129 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467570 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908579 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 174.410 0.000 0.000 174.410 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 3.047 0.000 0.000 -3.047 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 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 TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.410 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.047 partial forces :FCA004: 4.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 174.410000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.047000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces