DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973989 0.000000 14883.114292 14889.088281 :RTO002: 2 39.004510 0.000000 34991.543064 35030.547574 :RTO003: 3 61.133739 0.000000 6037.072172 6098.205911 :RTO004: 4 23.386877 0.000000 439.213031 462.599908 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8237630 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587706 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878499 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929117 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467570 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8274303 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587681 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878460 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929138 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467569 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000180 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000039 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000032 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000009 :DIS : CHARGE DISTANCE ( 0.0000180 for atom 1 spin 1) 0.0000065 :BIG check (qbig,qrms,qtot) 0.599D-05 0.661D-05 0.649D-05 ****************************************************** * 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 17.95665 DISTAN 0.0000110 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0000189 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 483 :INFO : Reduction 0.6328 Expected 0.2104 Next 0.1561 All 0.6803 :INFO : Bounds 0.294D+00 0.200D+00 0.641D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.942 RED 0.633 PRED 0.210 NEXT 0.156 :INFO : DMIXM and Projections 0.200D+00 0.156D+00 :DIRP : |BROYD|= 0.507D-04 |PRATT|= 0.319D-04 ANGLE= 29.0 DEGREES :DIRB : |BROYD|= 0.184D-03 |PRATT|= 0.162D-03 ANGLE= 19.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8274354 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587651 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878473 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929129 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467570 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908579 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 174.410 0.000 0.000 174.410 partial forces :FOR003: 3.ATOM 3.047 0.000 0.000 -3.047 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 0.000 174.410 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.047 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 174.410000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.047000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces