DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.319327 0.000000 14883.038140 14888.357467 :RTO002: 2 39.474743 0.000000 34991.622495 35031.097238 :RTO003: 3 15.199057 0.000000 304.049833 319.248890 :RTO004: 4 321.170653 0.000000 350518.823498 350839.994151 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.3025727 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1482260 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7815247 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218523 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4929449 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99167 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.3106593 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1484592 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7814687 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218595 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4928829 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001852 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000619 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000057 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000441 :DIS : CHARGE DISTANCE ( 0.0001852 for atom 1 spin 1) 0.0000742 :BIG check (qbig,qrms,qtot) 0.617D-04 0.708D-04 0.742D-04 ****************************************************** * 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 28.16511 DISTAN 0.0003451 :CHARG: CLM CHARGE TOTAL 7.36770 DISTAN 0.0000887 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.193D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.9973 Expected 0.0408 Next 0.0895 All 1.0033 :INFO : Bounds 0.946D-01 0.200D+00 0.112D+01 0.946D-01 :DIRM : MEMORY 8/8 RESCALE 1.930 RED 0.997 PRED 0.041 NEXT 0.090 :INFO : DMIXM and Projections 0.946D-01 0.895D-01 :DIRP : |BROYD|= 0.780D-04 |PRATT|= 0.244D-03 ANGLE= 42.7 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.428D-03 ANGLE= 75.8 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.3106573 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1484616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7814669 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218609 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4928820 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.033815 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 29.511 0.000 0.000 29.511 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.665 0.000 0.000 127.665 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 29.511 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.665 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 29.511000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.665000000 partial forces