EORB -0.644203 JATOM = 1 J = 1 ESX = -2052.96675562000 OCC = 2.00000000000000 2.00000000000000 ESUM = -19245.8740612270 JATOM = 1 J = 2 ESX = -236.660277208000 OCC = 2.00000000000000 2.00000000000000 ESUM = -21298.8408168470 JATOM = 1 J = 3 ESX = -203.469535592000 OCC = 2.00000000000000 2.00000000000000 ESUM = -21535.5010940550 JATOM = 1 J = 4 ESX = -399.599617224000 OCC = 4.00000000000000 4.00000000000000 ESUM = -21738.9706296470 JATOM = 1 J = 5 ESX = -23.3347546200000 OCC = 2.00000000000000 2.00000000000000 ESUM = -22138.5702468710 JATOM = 2 J = 1 ESX = -3440.29624026000 OCC = 2.00000000000000 2.00000000000000 ESUM = -22161.9050014910 JATOM = 2 J = 2 ESX = -432.825127052000 OCC = 2.00000000000000 2.00000000000000 ESUM = -25602.2012417510 JATOM = 2 J = 3 ESX = -386.251446064000 OCC = 2.00000000000000 2.00000000000000 ESUM = -26035.0263688030 JATOM = 2 J = 4 ESX = -751.004591128000 OCC = 4.00000000000000 4.00000000000000 ESUM = -26421.2778148670 JATOM = 2 J = 5 ESX = -51.8524343600000 OCC = 2.00000000000000 2.00000000000000 ESUM = -27172.2824059950 JATOM = 2 J = 6 ESX = -36.2082612280000 OCC = 2.00000000000000 2.00000000000000 ESUM = -27224.1348403550 JATOM = 2 J = 7 ESX = -69.4641095360000 OCC = 4.00000000000000 4.00000000000000 ESUM = -27260.3431015830 JATOM = 3 J = 1 ESX = -146.183284740000 OCC = 2.00000000000000 2.00000000000000 ESUM = -27329.8072111190 JATOM = 4 J = 1 ESX = -11378.7045500040 OCC = 2.00000000000000 2.00000000000000 ESUM = -27475.9904958590 JATOM = 4 J = 2 ESX = -1806.64121416000 OCC = 2.00000000000000 2.00000000000000 ESUM = -38854.6950458630 JATOM = 4 J = 3 ESX = -1703.49844928800 OCC = 2.00000000000000 2.00000000000000 ESUM = -40661.3362600230 JATOM = 4 J = 4 ESX = -3164.07407408000 OCC = 4.00000000000000 4.00000000000000 ESUM = -42364.8347093110 JATOM = 4 J = 5 ESX = -382.660386248000 OCC = 2.00000000000000 2.00000000000000 ESUM = -45528.9087833910 JATOM = 4 J = 6 ESX = -339.196560352000 OCC = 2.00000000000000 2.00000000000000 ESUM = -45911.5691696390 JATOM = 4 J = 7 ESX = -631.045209736000 OCC = 4.00000000000000 4.00000000000000 ESUM = -46250.7657299910 JATOM = 4 J = 8 ESX = -478.870578240000 OCC = 4.00000000000000 4.00000000000000 ESUM = -46881.8109397270 JATOM = 4 J = 9 ESX = -703.111949724000 OCC = 6.00000000000000 6.00000000000000 ESUM = -47360.6815179670 JATOM = 4 J = 10 ESX = -73.4838167320000 OCC = 2.00000000000000 2.00000000000000 ESUM = -48063.7934676910 JATOM = 4 J = 11 ESX = -57.4965768840000 OCC = 2.00000000000000 2.00000000000000 ESUM = -48137.2772844230 JATOM = 4 J = 12 ESX = -104.931046704000 OCC = 4.00000000000000 4.00000000000000 ESUM = -48194.7738613070 JATOM = 4 J = 13 ESX = -52.5436904720000 OCC = 4.00000000000000 4.00000000000000 ESUM = -48299.7049080110 JATOM = 4 J = 14 ESX = -76.1981514360000 OCC = 6.00000000000000 6.00000000000000 ESUM = -48352.2485984830 ESUM = -48428.4467499190 996. ITERATION :CINT Core integral, Spin Up atom 1 11.9991552251810 :CINT Core integral, Spin Up atom 2 17.9992396740342 :CINT Core integral, Spin Up atom 3 1.99999999841506 :CINT Core integral, Spin Up atom 4 45.9974892961386 IFFT-PARAMETERS USED: 20 20 42 Allocating CLM-arrays 13 MB Allocating nwav-arrays 0 MB Allocating ifft-arrays 0 MB CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4148148 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0473380 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232443 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213740 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964856 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230281 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0473218 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233242 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213514 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964885 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001066 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000720 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000298 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000178 :DIS : CHARGE DISTANCE ( 0.0001066 for atom 1 spin 1) 0.0004523 Big check 0.355D-04 0.471D-04 0.565D-04 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 3 MB MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230389 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0473222 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233168 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213534 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964882 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446750 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 155.052 0.000 0.000 155.052 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 121.461 0.000 0.000 121.461 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 0.000 155.052 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.461 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 155.052000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.461000000 partial forces