DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6476.770463 0.000000 12822696.014383 12829172.784846 :RTO002: 2 217.976267 0.000000 16769.663964 16987.640231 :RTO003: 3 19.338183 0.000000 27807.744090 27827.082272 :RTO004: 4 19.079629 0.000000 27807.718253 27826.797883 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.1150467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.1998048 :NTO002: TOTAL CHARGE IN SPHERE 2 = 26.6610701 :NTO003: TOTAL CHARGE IN SPHERE 3 = 29.1642192 :NTO004: TOTAL CHARGE IN SPHERE 4 = 29.2146154 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 276.00000 275.99860 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.3787899 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8394085 :OTO002: TOTAL CHARGE IN SPHERE 2 = 26.6280948 :OTO003: TOTAL CHARGE IN SPHERE 3 = 29.2102088 :OTO004: TOTAL CHARGE IN SPHERE 4 = 29.2358745 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 276.00000 276.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3239548 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0384975 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0438940 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0202728 :DIS : CHARGE DISTANCE ( 0.3239548 for atom 1 spin 1) 0.0696339 :BIG check (qbig,qrms,qtot) 0.108D+00 0.886D-01 0.696D-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 24.18043 DISTAN 0.540D-01 % :CHARG: CLM CHARGE TOTAL 13.88725 DISTAN 0.516D+00 % :REDuction and DMIX in Broyd: 0.9058 0.1812 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.3722313 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8484184 :CTO002: TOTAL CHARGE IN SPHERE 2 = 26.6289192 :CTO003: TOTAL CHARGE IN SPHERE 3 = 29.2090591 :CTO004: TOTAL CHARGE IN SPHERE 4 = 29.2353430 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 276.00000 276.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -81926.41851595 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 86.530 0.000 0.000 -86.530 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 -86.530 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 -86.530000000 partial forces