DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.105511 0.000000 22630.619963 22637.725474 :RTO002: 2 491.559618 0.000000 537553.498502 538045.058120 :RTO003: 3 14.971312 0.000000 304.061472 319.032784 :RTO004: 4 15.190207 0.000000 304.078685 319.268892 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7425255 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0407092 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3813330 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4180903 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052569 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99260 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7497823 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0416671 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3814564 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4175974 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052215 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008778 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001130 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004258 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000323 :DIS : CHARGE DISTANCE ( 0.0008778 for atom 1 spin 1) 0.0002886 :BIG check (qbig,qrms,qtot) 0.293D-03 0.288D-03 0.289D-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 30.55554 DISTAN 0.0001870 :CHARG: CLM CHARGE TOTAL 5.20014 DISTAN 0.0003207 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.511D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 0.8193 Expected 0.2163 Next 0.2912 All 0.6844 :INFO : Bounds 0.226D+00 0.200D+00 0.343D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.108 RED 0.819 PRED 0.216 NEXT 0.291 :INFO : DMIXM and Projections 0.200D+00 0.291D+00 :DIRP : |BROYD|= 0.103D-02 |PRATT|= 0.688D-03 ANGLE= 35.2 DEGREES :DIRB : |BROYD|= 0.254D-02 |PRATT|= 0.277D-02 ANGLE= 64.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7499448 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0414237 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3814248 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4176650 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052259 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.687161 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 23.824 0.000 0.000 -23.824 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 1.170 0.000 0.000 1.170 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 -23.824 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 1.170 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 -23.824000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 1.170000000 partial forces