EORB -1.057082 JATOM = 1 J = 1 ESX = -4104.37768567200 OCC = 2.00000000000000 2.00000000000000 ESUM = -5428.00869649300 JATOM = 1 J = 2 ESX = -471.838226904000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9532.38638216500 JATOM = 1 J = 3 ESX = -405.450420952000 OCC = 2.00000000000000 2.00000000000000 ESUM = -10004.2246090690 JATOM = 1 J = 4 ESX = -796.222961984000 OCC = 4.00000000000000 4.00000000000000 ESUM = -10409.6750300210 JATOM = 1 J = 5 ESX = -45.1269428240000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11205.8979920050 JATOM = 2 J = 1 ESX = -1040.39806469600 OCC = 2.00000000000000 2.00000000000000 ESUM = -11251.0249348290 JATOM = 2 J = 2 ESX = -72.4601926640000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12291.4229995250 JATOM = 2 J = 3 ESX = -46.8686698880000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12363.8831921890 JATOM = 2 J = 4 ESX = -92.9775056640000 OCC = 4.00000000000000 4.00000000000000 ESUM = -12410.7518620770 ESUM = -12503.7293677410 722. ITERATION :CINT Core integral, Spin Up atom 1 11.9982788903633 :CINT Core integral, Spin Up atom 2 9.99608063730867 IFFT-PARAMETERS USED: 22 22 22 Allocating CLM-arrays 6 MB Allocating nwav-arrays 0 MB Allocating ifft-arrays 0 MB CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6720899 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9880160 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369409 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97192 1.00018 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955548 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892159 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368954 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009704 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000421 :DIS : CHARGE DISTANCE ( 0.0009704 for atom 1 spin 1) 0.0040501 Big check 0.323D-03 0.486D-03 0.506D-03 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 3 MB MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6957410 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891825 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368822 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.729368 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.429 0.000 0.000 11.429 partial forces 0.7071068 0.4082483 0.5773503 0.7071068-0.7071068 0.0000000 -0.7071068 0.4082483 0.5773503 0.4082483 0.4082483-0.8164966 0.0000000-0.8164966 0.5773503 0.5773502 0.5773502 0.5773502 :FOR002: 2.ATOM 8.172 0.000 0.000 -8.172 partial forces 0.7071068 0.4082483 0.5773503 0.7071068-0.7071068 0.0000000 -0.7071068 0.4082483 0.5773503 0.4082483 0.4082483-0.8164966 0.0000000-0.8164966 0.5773503 0.5773502 0.5773502 0.5773502 TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.599 6.599 6.599 partial forces :FCA002: 2.ATOM -4.718 -4.718 -4.718 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.598535874 6.598535874 6.598535874 partial forces :FGL002: 2.ATOM -4.718106148 -4.718106148 -4.718106148 partial forces