DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963691 0.000000 14883.122006 14889.085697 :RTO002: 2 39.158956 0.000000 34991.580977 35030.739933 :RTO003: 3 13.991679 0.000000 0.000000 13.991679 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503064 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553340 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487829 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191795 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533360 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553466 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487867 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191988 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000185 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000164 :DIS : CHARGE DISTANCE ( 0.0000342 for atom 1 spin 1) 0.0000230 :BIG check (qbig,qrms,qtot) 0.114D-04 0.172D-04 0.230D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88610 DISTAN 0.428D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.444D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.635D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.142D+01 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 478 :INFO : Reduction 0.3330 Expected 0.1947 Next 0.9972 All 0.1807 :INFO : Bounds 0.102D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.604 RED 0.333 PRED 0.195 NEXT 0.997 :INFO : DMIXM and Projections 0.100D+00 0.997D+00 :DIRP : |BROYD|= 0.427D-04 |PRATT|= 0.441D-04 ANGLE= 8.4 DEGREES :DIRB : |BROYD|= 0.791D-04 |PRATT|= 0.806D-04 ANGLE= 13.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533428 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553456 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487864 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191966 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269477 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 146.522 0.000 0.000 -146.522 partial forces :FOR003: 3.ATOM 16.270 0.000 0.000 -16.270 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 -146.522 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.270 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 -146.522000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.270000000 partial forces