EORB -0.704381 JATOM = 1 J = 1 ESX = -2053.84327441600 OCC = 2.00000000000000 2.00000000000000 ESUM = -6327.80185279900 JATOM = 1 J = 2 ESX = -237.543368300000 OCC = 2.00000000000000 2.00000000000000 ESUM = -8381.64512721500 JATOM = 1 J = 3 ESX = -204.351644176000 OCC = 2.00000000000000 2.00000000000000 ESUM = -8619.18849551500 JATOM = 1 J = 4 ESX = -401.364011264000 OCC = 4.00000000000000 4.00000000000000 ESUM = -8823.54013969100 JATOM = 1 J = 5 ESX = -24.2307691000000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9224.90415095500 JATOM = 2 J = 1 ESX = -3672.10053078800 OCC = 2.00000000000000 2.00000000000000 ESUM = -9249.13492005500 JATOM = 2 J = 2 ESX = -469.163708616000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12921.2354508430 JATOM = 2 J = 3 ESX = -420.553964468000 OCC = 2.00000000000000 2.00000000000000 ESUM = -13390.3991594590 JATOM = 2 J = 4 ESX = -816.552911400000 OCC = 4.00000000000000 4.00000000000000 ESUM = -13810.9531239270 JATOM = 2 J = 5 ESX = -59.6173949880000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14627.5060353270 JATOM = 2 J = 6 ESX = -42.9962124920000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14687.1234303150 JATOM = 2 J = 7 ESX = -82.5400519840000 OCC = 4.00000000000000 4.00000000000000 ESUM = -14730.1196428070 ESUM = -14812.6596947910 13. ITERATION :CINT Core integral, Spin Up atom 1 11.9990669844323 :CINT Core integral, Spin Up atom 2 17.9996024666686 IFFT-PARAMETERS USED: 18 18 26 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157100 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447146 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460789 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181472 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448177 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461087 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001568 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000259 :DIS : CHARGE DISTANCE ( 0.0001568 for atom 1 spin 1) 0.0003653 Big check 0.523D-04 0.795D-04 0.913D-04 MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181759 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448064 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461057 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659695 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 369.800 0.000 0.000 369.800 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 0.000 369.800 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 369.800000000 partial forces