EORB 0.00000000 JATOM = 1 J = 1 ESX = -17947.5726352400 OCC = 2.00000000000000 2.00000000000000 ESUM = -31967.6222232330 JATOM = 1 J = 2 ESX = -3377.94598059600 OCC = 2.00000000000000 2.00000000000000 ESUM = -49915.1948584730 JATOM = 1 J = 3 ESX = -3258.25890696600 OCC = 2.00000000000000 2.00000000000000 ESUM = -53293.1408390690 JATOM = 1 J = 4 ESX = -5262.60035436400 OCC = 4.00000000000000 4.00000000000000 ESUM = -56551.3997460350 JATOM = 1 J = 5 ESX = -857.390522426000 OCC = 2.00000000000000 2.00000000000000 ESUM = -61814.0001003990 JATOM = 1 J = 6 ESX = -803.217645408000 OCC = 2.00000000000000 2.00000000000000 ESUM = -62671.3906228250 JATOM = 1 J = 7 ESX = -1315.83335850400 OCC = 4.00000000000000 4.00000000000000 ESUM = -63474.6082682330 JATOM = 1 J = 8 ESX = -1146.66545245200 OCC = 4.00000000000000 4.00000000000000 ESUM = -64790.4416267370 JATOM = 1 J = 9 ESX = -1632.70803967800 OCC = 6.00000000000000 6.00000000000000 ESUM = -65937.1070791890 JATOM = 1 J = 10 ESX = -220.020943338000 OCC = 2.00000000000000 2.00000000000000 ESUM = -67569.8151188670 JATOM = 1 J = 11 ESX = -195.499206090000 OCC = 2.00000000000000 2.00000000000000 ESUM = -67789.8360622050 JATOM = 1 J = 12 ESX = -314.401823228000 OCC = 4.00000000000000 4.00000000000000 ESUM = -67985.3352682950 JATOM = 1 J = 13 ESX = -237.038731980000 OCC = 4.00000000000000 4.00000000000000 ESUM = -68299.7370915230 JATOM = 1 J = 14 ESX = -334.590679326000 OCC = 6.00000000000000 6.00000000000000 ESUM = -68536.7758235030 JATOM = 1 J = 15 ESX = -48.0007762980000 OCC = 2.00000000000000 2.00000000000000 ESUM = -68871.3665028290 JATOM = 1 J = 16 ESX = -38.3360068060000 OCC = 2.00000000000000 2.00000000000000 ESUM = -68919.3672791270 JATOM = 1 J = 17 ESX = -58.0411823640000 OCC = 4.00000000000000 4.00000000000000 ESUM = -68957.7032859330 JATOM = 1 J = 18 ESX = -181.938161910000 OCC = 6.00000000000000 6.00000000000000 ESUM = -69015.7444682970 JATOM = 1 J = 19 ESX = -235.160785880000 OCC = 8.00000000000000 8.00000000000000 ESUM = -69197.6826302070 JATOM = 2 J = 1 ESX = -1113.57242372000 OCC = 2.00000000000000 2.00000000000000 ESUM = -69432.8434160870 JATOM = 2 J = 2 ESX = -129.745262476000 OCC = 2.00000000000000 2.00000000000000 ESUM = -70546.4158398070 JATOM = 2 J = 3 ESX = -112.238793524000 OCC = 2.00000000000000 2.00000000000000 ESUM = -70676.1611022830 JATOM = 2 J = 4 ESX = -220.118973512000 OCC = 4.00000000000000 4.00000000000000 ESUM = -70788.3998958070 JATOM = 3 J = 1 ESX = -1501.43384220000 OCC = 2.00000000000000 2.00000000000000 ESUM = -71008.5188693190 JATOM = 3 J = 2 ESX = -183.547567658000 OCC = 2.00000000000000 2.00000000000000 ESUM = -72509.9527115190 JATOM = 3 J = 3 ESX = -162.256185088000 OCC = 2.00000000000000 2.00000000000000 ESUM = -72693.5002791770 JATOM = 3 J = 4 ESX = -316.381599660000 OCC = 4.00000000000000 4.00000000000000 ESUM = -72855.7564642650 JATOM = 3 J = 5 ESX = -19.8158557480000 OCC = 2.00000000000000 2.00000000000000 ESUM = -73172.1380639250 JATOM = 4 J = 1 ESX = -6005.85477379200 OCC = 2.00000000000000 2.00000000000000 ESUM = -73191.9539196730 JATOM = 4 J = 2 ESX = -734.309873584000 OCC = 2.00000000000000 2.00000000000000 ESUM = -79197.8086934650 JATOM = 4 J = 3 ESX = -649.144108672000 OCC = 2.00000000000000 2.00000000000000 ESUM = -79932.1185670490 JATOM = 4 J = 4 ESX = -1265.76518521600 OCC = 4.00000000000000 4.00000000000000 ESUM = -80581.2626757210 JATOM = 4 J = 5 ESX = -79.3906550080000 OCC = 2.00000000000000 2.00000000000000 ESUM = -81847.0278609370 ESUM = -81926.4185159450 44. ITERATION :CINT Core integral, Spin Up atom 1 67.9999782187008 :CINT Core integral, Spin Up atom 2 9.99999992882365 :CINT Core integral, Spin Up atom 3 11.9998478935940 :CINT Core integral, Spin Up atom 4 11.9998474491689 Allocating CLM-arrays 6 MB Allocating nwav-arrays 0 MB Allocating cfft-array 0 MB CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.1150467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.1998048 :NTO002: TOTAL CHARGE IN SPHERE 2 = 26.6610701 :NTO003: TOTAL CHARGE IN SPHERE 3 = 29.1642192 :NTO004: TOTAL CHARGE IN SPHERE 4 = 29.2146154 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 276.00000 275.99860 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.3787899 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8394085 :OTO002: TOTAL CHARGE IN SPHERE 2 = 26.6280948 :OTO003: TOTAL CHARGE IN SPHERE 3 = 29.2102088 :OTO004: TOTAL CHARGE IN SPHERE 4 = 29.2358745 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 276.00000 276.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3239548 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0384975 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0438940 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0202728 :DIS : CHARGE DISTANCE ( 0.3239548 for atom 1 spin 1) 0.4874374 Big check 0.108D+00 0.886D-01 0.696D-01 allocating PS: 0 MB allocating SB: 0 MB PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.3722313 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8484184 :CTO002: TOTAL CHARGE IN SPHERE 2 = 26.6289192 :CTO003: TOTAL CHARGE IN SPHERE 3 = 29.2090591 :CTO004: TOTAL CHARGE IN SPHERE 4 = 29.2353430 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 276.00000 276.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -81926.41851595 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 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 :FOR003: 3.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 :FOR004: 4.ATOM 86.530 0.000 0.000 -86.530 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 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 -86.530 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 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -86.530000000 partial forces Time all 4.000000000000000E-002 Time to setup 0.000000000000000E+000 Time to analyze 0.000000000000000E+000 Time to readin 2.000000000000000E-002 TIme to scale 0.000000000000000E+000 Time for MSEC 0.000000000000000E+000 Time for output 2.000000000000000E-002