DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.522226 0.000000 14798.260062 14803.782288 :RTO002: 2 5.522232 0.000000 14798.260021 14803.782253 :RTO003: 3 40.663640 0.000000 34820.864563 34861.528203 :RTO004: 4 272.441856 0.000000 320142.215074 320414.656930 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.1925662 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1512819 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1512202 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7729612 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0492622 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98794 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.1990084 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1536347 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1536353 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7721046 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0490167 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020480 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020999 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007841 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002168 :DIS : CHARGE DISTANCE ( 0.0020999 for atom 2 spin 1) 0.0011866 :BIG check (qbig,qrms,qtot) 0.700D-03 0.994D-03 0.119D-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 21.63340 DISTAN 0.201D-02 % :CHARG: CLM CHARGE TOTAL 4.25617 DISTAN 0.133D-01 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.480D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.356D-01 0.200D+00 0.220D+00 0.356D-01 :DIRM : MEMORY 1/8 RESCALE 4.798 RED 0.703 PRED 1.000 NEXT 0.455 :INFO : DMIXM and Projections 0.356D-01 0.455D+00 :DIRP : |BROYD|= 0.638D-03 |PRATT|= 0.276D-03 ANGLE= 2.0 DEGREES :DIRB : |BROYD|= 0.258D-02 |PRATT|= 0.121D-02 ANGLE= 3.2 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.1994232 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1534616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1534544 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7721698 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0490329 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.14350716 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 82.901 82.901 -0.007 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 -0.007 0.000 82.901 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 -0.007000000 0.000000000 82.901000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces