DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RUP001: 1 96.392102 0.000000 7547.056969 7643.449071 :RUP002: 2 62.743406 0.000000 145232.121771 145294.865177 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RDN001: 1 96.391882 0.000000 7547.056999 7643.448882 :RDN002: 2 62.743588 0.000000 145232.121772 145294.865360 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 192.783984 0.000000 15094.113968 15286.897953 :RTO002: 2 125.486994 0.000000 290464.243543 290589.730537 SPINDENSITIES AT THE NUCLEUS (THOMSON) FOR ATOM 1 VALENCE SEMI-CORE CORE TOTAL 82.100712 0.000000 6426.121213 6508.221924 82.100524 0.000000 6426.121238 6508.221763 :HFF001: 0.098 0.000 -0.013 0.085 (KGAUSS) SPINDENSITIES AT THE NUCLEUS (THOMSON) FOR ATOM 2 VALENCE SEMI-CORE CORE TOTAL 25.090000 0.000000 55414.074908 55439.164908 25.090069 0.000000 55414.074909 55439.164978 :HFF002: -0.036 0.000 0.000 -0.036 (KGAUSS) 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 CONVERGENCE TEST :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) 0.0000080 :BIG check (qbig,qrms,qtot) 0.470D-05 0.429D-05 0.801D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.84068 DISTAN 0.0000012 :CHARG: CLM CHARGE TOTAL 1.62876 DISTAN 0.0000024 :REDuction and DMIX in Broyd: 1.1000 0.2000 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 :FOR002: 2.ATOM 64.465 9.584 -63.748 0.000 partial forces 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