DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5732.457437 0.000000 11574578.157276 11580310.614713 :RTO002: 2 217.999036 0.000000 16769.661622 16987.660658 :RTO003: 3 19.190893 0.000000 27807.694917 27826.885811 :RTO004: 4 18.998746 0.000000 27807.676813 27826.675559 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.1427321 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.0332116 :NTO002: TOTAL CHARGE IN SPHERE 2 = 26.7367498 :NTO003: TOTAL CHARGE IN SPHERE 3 = 29.1811035 :NTO004: TOTAL CHARGE IN SPHERE 4 = 29.2257666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 275.00000 274.99686 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4104927 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6350057 :OTO002: TOTAL CHARGE IN SPHERE 2 = 26.6315946 :OTO003: TOTAL CHARGE IN SPHERE 3 = 29.2320573 :OTO004: TOTAL CHARGE IN SPHERE 4 = 29.2520452 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 275.00000 274.91733 1.00030 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3535103 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0918432 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0478560 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0250737 :DIS : CHARGE DISTANCE ( 0.3535103 for atom 1 spin 1) 0.0847863 :BIG check (qbig,qrms,qtot) 0.118D+00 0.994D-01 0.848D-01 ****************************************************** * 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 12.28303 DISTAN 0.112D+00 % :CHARG: CLM CHARGE TOTAL 13.70970 DISTAN 0.582D+00 % :REDuction and DMIX in Broyd: 0.8900 0.1780 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4844794 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6449608 :CTO002: TOTAL CHARGE IN SPHERE 2 = 26.6342234 :CTO003: TOTAL CHARGE IN SPHERE 3 = 29.2307835 :CTO004: TOTAL CHARGE IN SPHERE 4 = 29.2513882 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 275.00000 275.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -80234.27838846 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 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 106.723 0.000 0.000 -106.723 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 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 -106.723 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 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -106.723000000 partial forces