EORB -0.699656 JATOM = 1 J = 1 ESX = -2052.97323209600 OCC = 2.00000000000000 2.00000000000000 ESUM = -19245.9648819030 JATOM = 1 J = 2 ESX = -236.667436936000 OCC = 2.00000000000000 2.00000000000000 ESUM = -21298.9381139990 JATOM = 1 J = 3 ESX = -203.476556068000 OCC = 2.00000000000000 2.00000000000000 ESUM = -21535.6055509350 JATOM = 1 J = 4 ESX = -399.613684840000 OCC = 4.00000000000000 4.00000000000000 ESUM = -21739.0821070030 JATOM = 1 J = 5 ESX = -23.3450390480000 OCC = 2.00000000000000 2.00000000000000 ESUM = -22138.6957918430 JATOM = 2 J = 1 ESX = -3440.29115272800 OCC = 2.00000000000000 2.00000000000000 ESUM = -22162.0408308910 JATOM = 2 J = 2 ESX = -432.820462088000 OCC = 2.00000000000000 2.00000000000000 ESUM = -25602.3319836190 JATOM = 2 J = 3 ESX = -386.246738624000 OCC = 2.00000000000000 2.00000000000000 ESUM = -26035.1524457070 JATOM = 2 J = 4 ESX = -750.995187336000 OCC = 4.00000000000000 4.00000000000000 ESUM = -26421.3991843310 JATOM = 2 J = 5 ESX = -51.8475840560000 OCC = 2.00000000000000 2.00000000000000 ESUM = -27172.3943716670 JATOM = 2 J = 6 ESX = -36.2034174680000 OCC = 2.00000000000000 2.00000000000000 ESUM = -27224.2419557230 JATOM = 2 J = 7 ESX = -69.4544190400000 OCC = 4.00000000000000 4.00000000000000 ESUM = -27260.4453731910 JATOM = 3 J = 1 ESX = -146.180095744000 OCC = 2.00000000000000 2.00000000000000 ESUM = -27329.8997922310 JATOM = 4 J = 1 ESX = -11378.7023861000 OCC = 2.00000000000000 2.00000000000000 ESUM = -27476.0798879750 JATOM = 4 J = 2 ESX = -1806.63896136800 OCC = 2.00000000000000 2.00000000000000 ESUM = -38854.7822740750 JATOM = 4 J = 3 ESX = -1703.49621547600 OCC = 2.00000000000000 2.00000000000000 ESUM = -40661.4212354430 JATOM = 4 J = 4 ESX = -3164.06959298400 OCC = 4.00000000000000 4.00000000000000 ESUM = -42364.9174509190 JATOM = 4 J = 5 ESX = -382.657960128000 OCC = 2.00000000000000 2.00000000000000 ESUM = -45528.9870439030 JATOM = 4 J = 6 ESX = -339.194143224000 OCC = 2.00000000000000 2.00000000000000 ESUM = -45911.6450040310 JATOM = 4 J = 7 ESX = -631.040355832000 OCC = 4.00000000000000 4.00000000000000 ESUM = -46250.8391472550 JATOM = 4 J = 8 ESX = -478.865774424000 OCC = 4.00000000000000 4.00000000000000 ESUM = -46881.8795030870 JATOM = 4 J = 9 ESX = -703.104734088000 OCC = 6.00000000000000 6.00000000000000 ESUM = -47360.7452775110 JATOM = 4 J = 10 ESX = -73.4811548760000 OCC = 2.00000000000000 2.00000000000000 ESUM = -48063.8500115990 JATOM = 4 J = 11 ESX = -57.4939072240000 OCC = 2.00000000000000 2.00000000000000 ESUM = -48137.3311664750 JATOM = 4 J = 12 ESX = -104.925683704000 OCC = 4.00000000000000 4.00000000000000 ESUM = -48194.8250736990 JATOM = 4 J = 13 ESX = -52.5382858640000 OCC = 4.00000000000000 4.00000000000000 ESUM = -48299.7507574030 JATOM = 4 J = 14 ESX = -76.1900333640000 OCC = 6.00000000000000 6.00000000000000 ESUM = -48352.2890432670 ESUM = -48428.4790766310 988. ITERATION :CINT Core integral, Spin Up atom 1 11.9991554509996 :CINT Core integral, Spin Up atom 2 17.9992394323300 :CINT Core integral, Spin Up atom 3 1.99999999841484 :CINT Core integral, Spin Up atom 4 45.9974893372850 IFFT-PARAMETERS USED: 20 20 42 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163784 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432834 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264576 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213006 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4243813 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434100 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264058 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213873 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966063 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003108 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000865 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000908 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001803 :DIS : CHARGE DISTANCE ( 0.0003108 for atom 1 spin 1) 0.0013368 Big check 0.104D-03 0.135D-03 0.167D-03 MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4244150 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433991 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264161 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213729 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966044 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479077 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 160.098 0.000 0.000 160.098 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 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 :FOR004: 4.ATOM 121.309 0.000 0.000 121.309 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 0.000 160.098 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.309 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 160.098000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.309000000 partial forces