DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948405 0.000000 14883.126315 14889.074719 :RTO002: 2 38.932300 0.000000 34991.550280 35030.482581 :RTO003: 3 135.808143 0.000000 59854.013873 59989.822015 :RTO004: 4 23.398939 0.000000 439.210922 462.609861 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1860649 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527431 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177509 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379510 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966289 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897932 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529258 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175409 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379682 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966685 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005180 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001767 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000270 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000496 :DIS : CHARGE DISTANCE ( 0.0005180 for atom 1 spin 1) 0.0001928 :BIG check (qbig,qrms,qtot) 0.173D-03 0.195D-03 0.193D-03 ****************************************************** * 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 22.14912 DISTAN 0.0001420 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0001285 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 483 :INFO : Reduction 0.6001 Expected 0.3252 Next 0.9490 All 0.4081 :INFO : Bounds 0.143D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.183 RED 0.600 PRED 0.325 NEXT 0.949 :INFO : DMIXM and Projections 0.105D+00 0.949D+00 :DIRP : |BROYD|= 0.534D-03 |PRATT|= 0.242D-03 ANGLE= 35.9 DEGREES :DIRB : |BROYD|= 0.110D-02 |PRATT|= 0.617D-03 ANGLE= 52.2 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897876 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529034 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175721 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379664 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966644 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724867 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 175.339 0.000 0.000 175.339 partial forces :FOR003: 3.ATOM 1.169 0.000 0.000 1.169 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 0.000 175.339 partial forces :FCA003: 3.ATOM 0.000 0.000 1.169 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 175.339000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.169000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces