EORB -0.688529 JATOM = 1 J = 1 ESX = -2053.51800392400 OCC = 2.00000000000000 2.00000000000000 ESUM = -11504.3759005800 JATOM = 1 J = 2 ESX = -237.215623904000 OCC = 2.00000000000000 2.00000000000000 ESUM = -13557.8939045040 JATOM = 1 J = 3 ESX = -204.024460844000 OCC = 2.00000000000000 2.00000000000000 ESUM = -13795.1095284080 JATOM = 1 J = 4 ESX = -400.709540216000 OCC = 4.00000000000000 4.00000000000000 ESUM = -13999.1339892520 JATOM = 1 J = 5 ESX = -23.8890396080000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14399.8435294680 JATOM = 2 J = 1 ESX = -3440.80559405600 OCC = 2.00000000000000 2.00000000000000 ESUM = -14423.7325690760 JATOM = 2 J = 2 ESX = -433.337908920000 OCC = 2.00000000000000 2.00000000000000 ESUM = -17864.5381631320 JATOM = 2 J = 3 ESX = -386.763749244000 OCC = 2.00000000000000 2.00000000000000 ESUM = -18297.8760720520 JATOM = 2 J = 4 ESX = -752.029321008000 OCC = 4.00000000000000 4.00000000000000 ESUM = -18684.6398212960 JATOM = 2 J = 5 ESX = -52.3671503640000 OCC = 2.00000000000000 2.00000000000000 ESUM = -19436.6691423040 JATOM = 2 J = 6 ESX = -36.7230328800000 OCC = 2.00000000000000 2.00000000000000 ESUM = -19489.0362926680 JATOM = 2 J = 7 ESX = -70.4937469280000 OCC = 4.00000000000000 4.00000000000000 ESUM = -19525.7593255480 JATOM = 3 J = 1 ESX = -4679.91725231600 OCC = 2.00000000000000 2.00000000000000 ESUM = -19596.2530724760 JATOM = 3 J = 2 ESX = -630.360478876000 OCC = 2.00000000000000 2.00000000000000 ESUM = -24276.1703247920 JATOM = 3 J = 3 ESX = -573.313429212000 OCC = 2.00000000000000 2.00000000000000 ESUM = -24906.5308036680 JATOM = 3 J = 4 ESX = -1106.40279789600 OCC = 4.00000000000000 4.00000000000000 ESUM = -25479.8442328800 JATOM = 3 J = 5 ESX = -94.3552641720000 OCC = 2.00000000000000 2.00000000000000 ESUM = -26586.2470307760 JATOM = 3 J = 6 ESX = -73.6401508520000 OCC = 2.00000000000000 2.00000000000000 ESUM = -26680.6022949480 JATOM = 3 J = 7 ESX = -141.114156600000 OCC = 4.00000000000000 4.00000000000000 ESUM = -26754.2424458000 JATOM = 3 J = 8 ESX = -68.4195421200000 OCC = 4.00000000000000 4.00000000000000 ESUM = -26895.3566024000 JATOM = 3 J = 9 ESX = -101.015363064000 OCC = 6.00000000000000 6.00000000000000 ESUM = -26963.7761445200 JATOM = 4 J = 1 ESX = -190.933359136000 OCC = 2.00000000000000 2.00000000000000 ESUM = -27064.7915075840 ESUM = -27255.7248667200 299. ITERATION :CINT Core integral, Spin Up atom 1 11.9991133041544 :CINT Core integral, Spin Up atom 2 17.9991911789559 :CINT Core integral, Spin Up atom 3 27.9998374710380 :CINT Core integral, Spin Up atom 4 1.99999999815584 IFFT-PARAMETERS USED: 20 20 42 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1860649 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527431 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177509 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379510 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966289 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897932 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529258 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175409 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379682 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966685 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005180 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001767 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000270 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000496 :DIS : CHARGE DISTANCE ( 0.0005180 for atom 1 spin 1) 0.0015426 Big check 0.173D-03 0.195D-03 0.193D-03 MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897876 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529034 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175721 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379664 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966644 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724867 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 175.339 0.000 0.000 175.339 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 1.169 0.000 0.000 1.169 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 0.000 175.339 partial forces :FCA003: 3.ATOM 0.000 0.000 1.169 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 175.339000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.169000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces