DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173769 0.000000 14883.145535 14889.319304 :RTO002: 2 12.235429 0.000000 2355.955970 2368.191399 :RTO003: 3 15.205437 0.000000 304.047010 319.252446 :RTO004: 4 321.396114 0.000000 350518.773248 350840.169363 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182491 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703638 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027933 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189394 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434933 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98943 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005794 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005720 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000483 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000794 :DIS : CHARGE DISTANCE ( 0.0005794 for atom 1 spin 1) 0.0003198 :BIG check (qbig,qrms,qtot) 0.193D-03 0.290D-03 0.320D-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 28.73980 DISTAN 0.0004590 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005787 :REDuction and DMIX in Broyd: 1.0988 0.2000