DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866292 0.000000 14883.120371 14888.986663 :RTO002: 2 39.250400 0.000000 34991.577821 35030.828221 :RTO003: 3 15.200857 0.000000 304.050061 319.250918 :RTO004: 4 321.201146 0.000000 350518.814536 350840.015682 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163784 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432834 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264576 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213006 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4243813 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434100 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264058 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213873 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966063 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003108 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000865 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000908 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001803 :DIS : CHARGE DISTANCE ( 0.0003108 for atom 1 spin 1) 0.0001671 :BIG check (qbig,qrms,qtot) 0.104D-03 0.135D-03 0.167D-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 28.10554 DISTAN 0.0001542 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0000926 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 489 :INFO : Reduction 0.7300 Expected 0.2938 Next 0.9855 All 0.2526 :INFO : Bounds 0.857D-01 0.200D+00 0.101D+00 0.857D-01 :DIRM : MEMORY 8/8 RESCALE 4.699 RED 0.730 PRED 0.294 NEXT 0.986 :INFO : DMIXM and Projections 0.857D-01 0.986D+00 :DIRP : |BROYD|= 0.273D-03 |PRATT|= 0.241D-03 ANGLE= 37.6 DEGREES :DIRB : |BROYD|= 0.539D-03 |PRATT|= 0.411D-03 ANGLE= 30.9 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4244150 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433991 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264161 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213729 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966044 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479077 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 160.098 0.000 0.000 160.098 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.309 0.000 0.000 121.309 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 0.000 160.098 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.309 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 160.098000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.309000000 partial forces