DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.840988 0.000000 14883.134730 14888.975717 :RTO002: 2 39.260931 0.000000 34991.573868 35030.834799 :RTO003: 3 15.200828 0.000000 304.050021 319.250849 :RTO004: 4 321.195728 0.000000 350518.812654 350840.008381 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4148148 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0473380 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232443 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213740 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964856 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230281 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0473218 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233242 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213514 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964885 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001066 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000720 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000298 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000178 :DIS : CHARGE DISTANCE ( 0.0001066 for atom 1 spin 1) 0.0000565 :BIG check (qbig,qrms,qtot) 0.355D-04 0.471D-04 0.565D-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 28.10921 DISTAN 0.138D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.382D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.509D+00 :INFO : Block 3 0.125D+01 :INFO : Block 4 0.268D+01 :INFO : Block 5 0.307D+01 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 484 :INFO : Reduction 0.2510 Expected 0.1731 Next 0.9915 All 0.1607 :INFO : Bounds 0.113D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.891 RED 0.251 PRED 0.173 NEXT 0.991 :INFO : DMIXM and Projections 0.101D+00 0.991D+00 :DIRP : |BROYD|= 0.549D-04 |PRATT|= 0.590D-04 ANGLE= 19.7 DEGREES :DIRB : |BROYD|= 0.146D-03 |PRATT|= 0.133D-03 ANGLE= 29.5 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230389 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0473222 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233168 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213534 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964882 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446750 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 155.052 0.000 0.000 155.052 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.461 0.000 0.000 121.461 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 0.000 155.052 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.461 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 155.052000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.461000000 partial forces