DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203020 0.000000 14883.121422 14889.324441 :RTO002: 2 12.229319 0.000000 2355.948857 2368.178175 :RTO003: 3 15.205197 0.000000 304.046971 319.252168 :RTO004: 4 321.398054 0.000000 350518.747439 350840.145493 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197131 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663813 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060216 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189391 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435230 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300542 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663894 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060592 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189260 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435983 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001511 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000515 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000454 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000675 :DIS : CHARGE DISTANCE ( 0.0001511 for atom 1 spin 1) 0.0000789 :BIG check (qbig,qrms,qtot) 0.504D-04 0.634D-04 0.789D-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 28.73590 DISTAN 0.0001183 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0000611 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 491 :INFO : Reduction 0.5106 Expected 0.2084 Next 0.9896 All 0.1823 :INFO : Bounds 0.113D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.425 RED 0.511 PRED 0.208 NEXT 0.990 :INFO : DMIXM and Projections 0.101D+00 0.990D+00 :DIRP : |BROYD|= 0.164D-03 |PRATT|= 0.199D-03 ANGLE= 27.9 DEGREES :DIRB : |BROYD|= 0.376D-03 |PRATT|= 0.326D-03 ANGLE= 28.2 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300798 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663868 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060546 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189276 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435911 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552726 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 49.662 0.000 0.000 49.662 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.010 0.000 0.000 128.010 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 49.662 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.010 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 49.662000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.010000000 partial forces