DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.092986 0.000000 14798.377051 14804.470037 :RTO002: 2 6.095039 0.000000 14798.375767 14804.470806 :RTO003: 3 40.478484 0.000000 34820.810314 34861.288797 :RTO004: 4 272.508870 0.000000 320142.194146 320414.703016 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4068598 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424689 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0370851 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8106938 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0565666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.92188 1.00022 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4133902 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0560754 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0556320 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120514 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0574948 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0105302 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0143624 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012584 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007639 :DIS : CHARGE DISTANCE ( 0.0143624 for atom 2 spin 1) 0.0056347 :BIG check (qbig,qrms,qtot) 0.479D-02 0.566D-02 0.563D-02 ****************************************************** * 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 21.58653 DISTAN 0.275D-01 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.723D-01 % :REDuction and DMIX in Broyd: 1.0887 0.2000 :INFO : Dynamic rescale 0.292D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 373 :INFO : Bounds 0.104D+00 0.200D+00 0.523D+02 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 2.920 RED 0.981 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.104D+00 0.191D-02 :DIRP : |BROYD|= 0.182D-03 |PRATT|= 0.668D-02 ANGLE= 162.5 DEGREES :DIRB : |BROYD|= 0.259D-03 |PRATT|= 0.198D-01 ANGLE= 113.0 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4133091 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0560825 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0556444 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120585 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0575014 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96024667 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 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.551 -65.551 -0.252 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 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 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.252 0.000 -65.551 partial forces :FCA004: 4.ATOM 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.252000000 0.000000000 -65.551000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces