EORB -0.630414 JATOM = 1 J = 1 ESX = -2053.77480329600 OCC = 2.00000000000000 2.00000000000000 ESUM = -6069.91748419000 JATOM = 1 J = 2 ESX = -237.481638220000 OCC = 2.00000000000000 2.00000000000000 ESUM = -8123.69228748600 JATOM = 1 J = 3 ESX = -204.289517392000 OCC = 2.00000000000000 2.00000000000000 ESUM = -8361.17392570600 JATOM = 1 J = 4 ESX = -401.239814552000 OCC = 4.00000000000000 4.00000000000000 ESUM = -8565.46344309800 JATOM = 1 J = 5 ESX = -24.1519382000000 OCC = 2.00000000000000 2.00000000000000 ESUM = -8966.70325765000 JATOM = 2 J = 1 ESX = -3441.13206310800 OCC = 2.00000000000000 2.00000000000000 ESUM = -8990.85519585000 JATOM = 2 J = 2 ESX = -433.659807012000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12431.9872589580 JATOM = 2 J = 3 ESX = -387.086252052000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12865.6470659700 JATOM = 2 J = 4 ESX = -752.674167296000 OCC = 4.00000000000000 4.00000000000000 ESUM = -13252.7333180220 JATOM = 2 J = 5 ESX = -52.6867697000000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14005.4074853180 JATOM = 2 J = 6 ESX = -37.0425562040000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14058.0942550180 JATOM = 2 J = 7 ESX = -71.1326659200000 OCC = 4.00000000000000 4.00000000000000 ESUM = -14095.1368112220 ESUM = -14166.2694771420 500. ITERATION :CINT Core integral, Spin Up atom 1 11.9991920549464 :CINT Core integral, Spin Up atom 2 17.9992867087285 :CINT Core integral, Spin Up atom 3 0.000000000000000E+000 IFFT-PARAMETERS USED: 18 18 30 Allocating CLM-arrays 10 MB Allocating nwav-arrays 0 MB Allocating ifft-arrays 0 MB CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503064 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553340 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487829 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191795 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533360 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553466 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487867 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191988 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000185 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000164 :DIS : CHARGE DISTANCE ( 0.0000342 for atom 1 spin 1) 0.0001382 Big check 0.114D-04 0.172D-04 0.230D-04 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 2 MB MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533428 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553456 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487864 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191966 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269477 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 146.522 0.000 0.000 -146.522 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 :FOR003: 3.ATOM 16.270 0.000 0.000 -16.270 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 -146.522 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.270 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 -146.522000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.270000000 partial forces