EORB -0.746423 JATOM = 1 J = 1 ESX = -2053.68345953200 OCC = 2.00000000000000 2.00000000000000 ESUM = -12892.8729204510 JATOM = 1 J = 2 ESX = -237.381901092000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14946.5563799830 JATOM = 1 J = 3 ESX = -204.190314420000 OCC = 2.00000000000000 2.00000000000000 ESUM = -15183.9382810750 JATOM = 1 J = 4 ESX = -401.041330440000 OCC = 4.00000000000000 4.00000000000000 ESUM = -15388.1285954950 JATOM = 1 J = 5 ESX = -24.0676190560000 OCC = 2.00000000000000 2.00000000000000 ESUM = -15789.1699259350 JATOM = 2 J = 1 ESX = -9289.07257838000 OCC = 2.00000000000000 2.00000000000000 ESUM = -15813.2375449910 JATOM = 2 J = 2 ESX = -1421.29764600000 OCC = 2.00000000000000 2.00000000000000 ESUM = -25102.3101233710 JATOM = 2 J = 3 ESX = -1331.39821438800 OCC = 2.00000000000000 2.00000000000000 ESUM = -26523.6077693710 JATOM = 2 J = 4 ESX = -2501.39692045600 OCC = 4.00000000000000 4.00000000000000 ESUM = -27855.0059837590 JATOM = 2 J = 5 ESX = -280.274782344000 OCC = 2.00000000000000 2.00000000000000 ESUM = -30356.4029042150 JATOM = 2 J = 6 ESX = -243.323340944000 OCC = 2.00000000000000 2.00000000000000 ESUM = -30636.6776865590 JATOM = 2 J = 7 ESX = -456.564226552000 OCC = 4.00000000000000 4.00000000000000 ESUM = -30880.0010275030 JATOM = 2 J = 8 ESX = -326.259136136000 OCC = 4.00000000000000 4.00000000000000 ESUM = -31336.5652540550 JATOM = 2 J = 9 ESX = -479.953319760000 OCC = 6.00000000000000 6.00000000000000 ESUM = -31662.8243901910 JATOM = 2 J = 10 ESX = -45.0724906840000 OCC = 2.00000000000000 2.00000000000000 ESUM = -32142.7777099510 JATOM = 2 J = 11 ESX = -32.3774436040000 OCC = 2.00000000000000 2.00000000000000 ESUM = -32187.8502006350 JATOM = 2 J = 12 ESX = -59.0473871760000 OCC = 4.00000000000000 4.00000000000000 ESUM = -32220.2276442390 ESUM = -32279.2750314150 888. ITERATION :CINT Core integral, Spin Up atom 1 11.9994825512887 :CINT Core integral, Spin Up atom 2 35.9976704713997 IFFT-PARAMETERS USED: 18 18 28 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4008982 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718179 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248513 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4065513 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718481 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248762 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000796 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000622 :DIS : CHARGE DISTANCE ( 0.0000796 for atom 1 spin 1) 0.0002838 Big check 0.265D-04 0.505D-04 0.709D-04 MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4065624 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718435 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248753 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275031 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 48.818 0.000 0.000 -48.818 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 -48.818 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 -48.818000000 partial forces