DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.604213 0.000000 19932.702874 19939.307088 :RTO002: 2 6.608313 0.000000 19932.707932 19939.316246 :RTO003: 3 491.461176 0.000000 537553.498822 538044.959997 :RTO004: 4 15.064670 0.000000 304.064998 319.129668 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 13.1082048 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.4010742 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.3914917 :NTO003: TOTAL CHARGE IN SPHERE 3 = 53.7607163 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7601229 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 218.00000 217.98294 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.1234346 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.4010395 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.4004704 :OTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603588 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7590563 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004633 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0077451 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002499 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008741 :DIS : CHARGE DISTANCE ( 0.0077451 for atom 2 spin 1) 0.0013953 :BIG check (qbig,qrms,qtot) 0.258D-02 0.180D-02 0.140D-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 30.40443 DISTAN 0.0006938 :CHARG: CLM CHARGE TOTAL 2.61889 DISTAN 0.0013859 :REDuction and DMIX in Broyd: 1.0948 0.2000 :INFO : Dynamic rescale 0.642D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.6775 Expected 0.0816 Next 0.1369 All 0.6180 :INFO : Bounds 0.414D-01 0.200D+00 0.730D+00 0.414D-01 :DIRM : MEMORY 8/8 RESCALE 6.424 RED 0.678 PRED 0.082 NEXT 0.137 :INFO : DMIXM and Projections 0.414D-01 0.137D+00 :DIRP : |BROYD|= 0.317D-02 |PRATT|= 0.509D-03 ANGLE= 136.0 DEGREES :DIRB : |BROYD|= 0.140D-01 |PRATT|= 0.375D-02 ANGLE= 114.3 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.1232602 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.4012892 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.4007244 :CTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603087 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7590181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40978.226657 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 0.022 0.000 0.000 -0.022 partial forces :FOR004: 4.ATOM 9.249 -7.970 -4.692 -0.108 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 0.000 0.000 -0.022 partial forces :FCA004: 4.ATOM -7.970 -4.692 -0.108 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 -0.022000000 -0.022000000 -0.022000000 partial forces :FGL004: 4.ATOM -0.017481645 -9.401481645 9.094963291 partial forces