EORB -0.684452 JATOM = 1 J = 1 ESX = -2053.77982507200 OCC = 2.00000000000000 2.00000000000000 ESUM = -6069.97072962300 JATOM = 1 J = 2 ESX = -237.486546436000 OCC = 2.00000000000000 2.00000000000000 ESUM = -8123.75055469500 JATOM = 1 J = 3 ESX = -204.294390108000 OCC = 2.00000000000000 2.00000000000000 ESUM = -8361.23710113100 JATOM = 1 J = 4 ESX = -401.249568280000 OCC = 4.00000000000000 4.00000000000000 ESUM = -8565.53149123900 JATOM = 1 J = 5 ESX = -24.1592043040000 OCC = 2.00000000000000 2.00000000000000 ESUM = -8966.78105951900 JATOM = 2 J = 1 ESX = -3441.12602722400 OCC = 2.00000000000000 2.00000000000000 ESUM = -8990.94026382300 JATOM = 2 J = 2 ESX = -433.654258912000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12432.0662910470 JATOM = 2 J = 3 ESX = -387.080645672000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12865.7205499590 JATOM = 2 J = 4 ESX = -752.662970000000 OCC = 4.00000000000000 4.00000000000000 ESUM = -13252.8011956310 JATOM = 2 J = 5 ESX = -52.6813256560000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14005.4641656310 JATOM = 2 J = 6 ESX = -37.0371200280000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14058.1454912870 JATOM = 2 J = 7 ESX = -71.1218000480000 OCC = 4.00000000000000 4.00000000000000 ESUM = -14095.1826113150 ESUM = -14166.3044113630 401. ITERATION :CINT Core integral, Spin Up atom 1 11.9991921352191 :CINT Core integral, Spin Up atom 2 17.9992865017254 :CINT Core integral, Spin Up atom 3 0.000000000000000E+000 IFFT-PARAMETERS USED: 18 18 30 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515308 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521608 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512530 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192703 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544961 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522329 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512275 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192916 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000545 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000292 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000201 :DIS : CHARGE DISTANCE ( 0.0000545 for atom 1 spin 1) 0.0002076 Big check 0.182D-04 0.265D-04 0.346D-04 MSEC1 MIXING SCHEME WITH 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545332 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522206 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512267 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192861 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304411 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 151.262 0.000 0.000 -151.262 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 15.254 0.000 0.000 -15.254 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 -151.262 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.254 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 -151.262000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.254000000 partial forces