filename of case.inc: FeSb2.incup EORB 0.432677 EORB 0.432672 JATOM = 1 J = 1 ESX = -2051.79044180800 OCC = 2.00000000000000 2.00000000000000 ESUM = -22895.8957676350 JATOM = 1 J = 2 ESX = -236.312155704000 OCC = 2.00000000000000 2.00000000000000 ESUM = -24947.6862094430 JATOM = 1 J = 3 ESX = -203.261737718000 OCC = 2.00000000000000 2.00000000000000 ESUM = -25183.9983651470 JATOM = 1 J = 4 ESX = -399.184839936000 OCC = 4.00000000000000 4.00000000000000 ESUM = -25387.2601028650 JATOM = 2 J = 1 ESX = -17795.7373785440 OCC = 2.00000000000000 2.00000000000000 ESUM = -25786.4449428010 JATOM = 2 J = 2 ESX = -2700.89366472800 OCC = 2.00000000000000 2.00000000000000 ESUM = -43582.1823213450 JATOM = 2 J = 3 ESX = -2526.77490750400 OCC = 2.00000000000000 2.00000000000000 ESUM = -46283.0759860730 JATOM = 2 J = 4 ESX = -4757.43936866400 OCC = 4.00000000000000 4.00000000000000 ESUM = -48809.8508935770 JATOM = 2 J = 5 ESX = -523.288295916000 OCC = 2.00000000000000 2.00000000000000 ESUM = -53567.2902622410 JATOM = 2 J = 6 ESX = -452.078245792000 OCC = 2.00000000000000 2.00000000000000 ESUM = -54090.5785581570 JATOM = 2 J = 7 ESX = -849.521657544000 OCC = 4.00000000000000 4.00000000000000 ESUM = -54542.6568039490 JATOM = 2 J = 8 ESX = -597.719007576000 OCC = 4.00000000000000 4.00000000000000 ESUM = -55392.1784614930 JATOM = 2 J = 9 ESX = -879.540888672000 OCC = 6.00000000000000 6.00000000000000 ESUM = -55989.8974690690 JATOM = 2 J = 10 ESX = -79.7145206960000 OCC = 2.00000000000000 2.00000000000000 ESUM = -56869.4383577410 ESUM = -56949.1528784370 59. ITERATION :CINT Core integral, Spin Up atom 1 4.99999999599800 :CINT Core integral, Spin Dn atom 1 4.99999999599941 :CINT Core integral, Spin Up atom 2 14.9998631730949 :CINT Core integral, Spin Dn atom 2 14.9998631730220 IFFT-PARAMETERS USED: 26 28 14 Allocating CLM-arrays 6 MB Allocating nwav-arrays 0 MB Allocating ifft-arrays 0 MB CHARGES OF NEW CHARGE DENSITY :NUP : SPIN-UP INTERSTITIAL CHARGE= 6.2928656 :NDN : SPIN-DN INTERSTITIAL CHARGE= 6.2929032 :NTO : TOTAL INTERSTITIAL CHARGE= 12.5857688 :NUP001: SPIN-UP CHARGE IN SPHERE 1 = 12.7492919 :NUP002: SPIN-UP CHARGE IN SPHERE 2 = 24.0519874 :NDN001: SPIN-DN CHARGE IN SPHERE 1 = 12.7492557 :NDN002: SPIN-DN CHARGE IN SPHERE 2 = 24.0519961 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.4985475 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.1039835 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 256.00000 255.99880 1.00000 CHARGES OF OLD CHARGE DENSITY :OUP : SPIN-UP INTERSTITIAL CHARGE= 6.2934499 :ODN : SPIN-DN INTERSTITIAL CHARGE= 6.2935006 :OTO : TOTAL INTERSTITIAL CHARGE= 12.5869505 :OUP001: SPIN-UP CHARGE IN SPHERE 1 = 12.7493094 :OUP002: SPIN-UP CHARGE IN SPHERE 2 = 24.0519845 :ODN001: SPIN-DN CHARGE IN SPHERE 1 = 12.7492563 :ODN002: SPIN-DN CHARGE IN SPHERE 2 = 24.0519950 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.4985658 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.1039795 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 256.00000 256.00000 1.00000 :DUP001: SPIN-UP DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000141 :DUP002: SPIN-UP DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000027 :DDN001: SPIN-DN DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000017 :DDN002: SPIN-DN DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000014 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000158 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000041 :DIS : CHARGE DISTANCE ( 0.0000017 for atom 1 spin 2) 0.0000481 Big check 0.470D-05 0.429D-05 0.801D-05 allocating PS: 1 MB allocating SB: 1 MB PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CUP : SPIN-UP INTERSTITIAL CHARGE= 6.2934503 :CDN : SPIN-DN INTERSTITIAL CHARGE= 6.2935042 :CTO : TOTAL INTERSTITIAL CHARGE= 12.5869545 :CUP001: SPIN-UP CHARGE IN SPHERE 1 = 12.7493090 :CUP002: SPIN-UP CHARGE IN SPHERE 2 = 24.0519846 :CDN001: SPIN-DN CHARGE IN SPHERE 1 = 12.7492563 :CDN002: SPIN-DN CHARGE IN SPHERE 2 = 24.0519950 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.4985653 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.1039796 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.00005 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.00005 :MMI002: MAGNETIC MOMENT IN SPHERE 2 = -0.00001 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 0.00001 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 256.00000 256.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56949.152878 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 64.465 9.584 -63.748 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 TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 9.584 -63.748 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 9.584000000 -63.748500000 0.000000000 partial forces