EORB -0.278868 JATOM = 1 J = 1 ESX = -17025.2922330740 OCC = 2.00000000000000 2.00000000000000 ESUM = -28694.4383450680 JATOM = 1 J = 2 ESX = -3177.66613220000 OCC = 2.00000000000000 2.00000000000000 ESUM = -45719.7305781420 JATOM = 1 J = 3 ESX = -3063.12991250400 OCC = 2.00000000000000 2.00000000000000 ESUM = -48897.3967103420 JATOM = 1 J = 4 ESX = -5000.30639131600 OCC = 4.00000000000000 4.00000000000000 ESUM = -51960.5266228460 JATOM = 1 J = 5 ESX = -800.443893194000 OCC = 2.00000000000000 2.00000000000000 ESUM = -56960.8330141620 JATOM = 1 J = 6 ESX = -748.586273012000 OCC = 2.00000000000000 2.00000000000000 ESUM = -57761.2769073560 JATOM = 1 J = 7 ESX = -1237.72713888800 OCC = 4.00000000000000 4.00000000000000 ESUM = -58509.8631803680 JATOM = 1 J = 8 ESX = -1074.25808080000 OCC = 4.00000000000000 4.00000000000000 ESUM = -59747.5903192560 JATOM = 1 J = 9 ESX = -1532.48736033600 OCC = 6.00000000000000 6.00000000000000 ESUM = -60821.8484000560 JATOM = 1 J = 10 ESX = -202.302982980000 OCC = 2.00000000000000 2.00000000000000 ESUM = -62354.3357603920 JATOM = 1 J = 11 ESX = -178.976037214000 OCC = 2.00000000000000 2.00000000000000 ESUM = -62556.6387433720 JATOM = 1 J = 12 ESX = -290.313942060000 OCC = 4.00000000000000 4.00000000000000 ESUM = -62735.6147805860 JATOM = 1 J = 13 ESX = -216.240975524000 OCC = 4.00000000000000 4.00000000000000 ESUM = -63025.9287226460 JATOM = 1 J = 14 ESX = -305.715126672000 OCC = 6.00000000000000 6.00000000000000 ESUM = -63242.1696981700 JATOM = 1 J = 15 ESX = -43.1924516500000 OCC = 2.00000000000000 2.00000000000000 ESUM = -63547.8848248420 JATOM = 1 J = 16 ESX = -34.1536398940000 OCC = 2.00000000000000 2.00000000000000 ESUM = -63591.0772764920 JATOM = 1 J = 17 ESX = -52.3032859240000 OCC = 4.00000000000000 4.00000000000000 ESUM = -63625.2309163860 JATOM = 1 J = 18 ESX = -159.745821198000 OCC = 6.00000000000000 6.00000000000000 ESUM = -63677.5342023100 JATOM = 1 J = 19 ESX = -206.517951712000 OCC = 8.00000000000000 8.00000000000000 ESUM = -63837.2800235080 JATOM = 1 J = 20 ESX = -25.8890274000000 OCC = 4.00000000000000 4.00000000000000 ESUM = -64043.7979752200 JATOM = 1 J = 21 ESX = -35.2627584420000 OCC = 6.00000000000000 6.00000000000000 ESUM = -64069.6870026200 JATOM = 2 J = 1 ESX = -6441.51598626400 OCC = 2.00000000000000 2.00000000000000 ESUM = -64104.9497610620 JATOM = 2 J = 2 ESX = -921.997335612000 OCC = 2.00000000000000 2.00000000000000 ESUM = -70546.4657473260 JATOM = 2 J = 3 ESX = -851.559303584000 OCC = 2.00000000000000 2.00000000000000 ESUM = -71468.4630829380 JATOM = 2 J = 4 ESX = -1626.13759320000 OCC = 4.00000000000000 4.00000000000000 ESUM = -72320.0223865220 JATOM = 2 J = 5 ESX = -158.535693584000 OCC = 2.00000000000000 2.00000000000000 ESUM = -73946.1599797220 JATOM = 2 J = 6 ESX = -131.215499092000 OCC = 2.00000000000000 2.00000000000000 ESUM = -74104.6956733060 JATOM = 2 J = 7 ESX = -249.368011672000 OCC = 4.00000000000000 4.00000000000000 ESUM = -74235.9111723980 JATOM = 2 J = 8 ESX = -152.694792992000 OCC = 4.00000000000000 4.00000000000000 ESUM = -74485.2791840700 JATOM = 2 J = 9 ESX = -225.224252616000 OCC = 6.00000000000000 6.00000000000000 ESUM = -74637.9739770620 JATOM = 3 J = 1 ESX = -519.706782584000 OCC = 2.00000000000000 2.00000000000000 ESUM = -74863.1982296780 JATOM = 3 J = 2 ESX = -35.7623987520000 OCC = 2.00000000000000 2.00000000000000 ESUM = -75382.9050122620 JATOM = 3 J = 3 ESX = -22.9649167520000 OCC = 2.00000000000000 2.00000000000000 ESUM = -75418.6674110140 JATOM = 3 J = 4 ESX = -45.5500816160000 OCC = 4.00000000000000 4.00000000000000 ESUM = -75441.6323277660 ESUM = -75487.1824093820 244. ITERATION :CINT Core integral, Spin Up atom 1 77.9974814510324 :CINT Core integral, Spin Up atom 2 27.9999992366542 :CINT Core integral, Spin Up atom 3 9.99748019934982 IFFT-PARAMETERS USED: 18 18 40 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.4215784 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5101384 :NTO002: TOTAL CHARGE IN SPHERE 2 = 42.3961366 :NTO003: TOTAL CHARGE IN SPHERE 3 = 12.1342059 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 208.00000 207.99240 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.4629699 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4053073 :OTO002: TOTAL CHARGE IN SPHERE 2 = 42.4259312 :OTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0836328 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0224276 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0056345 :DIS : CHARGE DISTANCE ( 0.0836328 for atom 1 spin 1) 0.1397569 Big check 0.279D-01 0.284D-01 0.280D-01 MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.4629088 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4051409 :CTO002: TOTAL CHARGE IN SPHERE 2 = 42.4260128 :CTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399623 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -75487.182409 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 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 :FOR002: 2.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 :FOR003: 3.ATOM 2.897 0.000 0.000 -2.897 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 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.897 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 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.897000000 partial forces