:CINT001 Core Integral Atom 1 Up 5.999397 Dn 5.999337 Total 11.998734 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.202892 0.000000 15215.149222 15222.352113 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -44.296 0.000 -255.738 -300.034 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.488010 DN = 0.520281 TOT = 1.008291 :NTO001: CHARGE SPHERE 1 UP = 13.614765 DN = 11.375656 TOT = 24.990421 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.488633 DN = 0.520946 TOT = 1.009579 :OTO001: CHARGE SPHERE 1 UP = 13.614765 DN = 11.375656 TOT = 24.990421 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000001 DN = 0.0000001 TOT = 0.0000002 :DIS : CHARGE DISTANCE ( 0.000000 for atom 1 spin 2) 0.000000 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.56148 RMS 2.190E-08 , 3.864E-06 % :CHARG: CLM CHARGE /ATOM 89.67794 RMS 8.242E-06 , 3.678E-07 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 11 2.95E-01 5.01E-01 6.49E-01 1.73E+00 1.15E+00 5.37E-01 5.49E-02 7.78E-01 12 3.00E-01 7.66E-02 1.25E-01 3.57E+00 1.11E+00 8.79E-01 4.31E-02 1.00E+00 13 3.00E-01 4.79E-01 6.67E-01 3.84E+00 6.52E-01 8.11E-01 3.11E-03 1.00E+00 14 3.00E-01 1.07E-01 1.28E-01 1.76E+01 1.00E+00 1.07E+00 1.99E-03 1.00E+00 15 3.00E-01 8.17E-01 9.08E-01 1.07E+01 6.60E-01 3.07E-01 6.40E-05 1.00E+00 16 3.00E-01 1.12E-01 1.53E-01 1.80E+01 6.15E-01 1.60E+00 2.76E-04 1.00E+00 17 3.00E-01 6.78E-01 9.51E-01 1.80E+01 9.19E-01 3.45E-01 6.71E-06 1.00E+00 18 3.00E-01 1.89E-01 2.19E-01 1.80E+01 1.20E+00 1.03E+00 1.35E-05 1.00E+00 19 3.00E-01 -1.00E+00 3.15E-01 -1.00E+01 1.00E+00 7.17E-01 1.76E-06 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1200E+01 0.1019E+01 0.1713E+01 0.1473E+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : SLambda= 0.5118312 Max 0.5118312 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.651134E+00 0.000000E+00 5.861219E+00 2.701160E+00 4.470892E+00 0.000000E+00 2 1.990467E+00 0.000000E+00 2.139224E+00 1.874292E+00 2.891941E+00 0.000000E+00 3 1.751613E+00 0.000000E+00 1.885043E+00 1.544063E+00 2.502096E+00 0.000000E+00 4 1.056301E+00 0.000000E+00 9.836560E-01 1.105013E+00 1.675597E+00 0.000000E+00 5 6.306795E-01 0.000000E+00 5.564074E-01 6.990838E-01 1.030391E+00 0.000000E+00 6 8.400681E-02 0.000000E+00 9.195248E-02 7.618786E-02 1.194015E-01 0.000000E+00 7 1.054596E-04 0.000000E+00 7.489670E-05 1.905795E-04 2.487737E-04 0.000000E+00 8 6.895272E-06 0.000000E+00 4.351759E-06 9.752580E-06 1.394607E-05 0.000000E+00 :INFO : Singular value 4.473E+00 Weight 1.000E+00 Projection -9.981E-08 :INFO : Singular value 2.892E+00 Weight 1.000E+00 Projection 1.120E-07 :INFO : Singular value 2.504E+00 Weight 1.000E+00 Projection -6.383E-09 :INFO : Singular value 1.674E+00 Weight 1.000E+00 Projection -2.427E-07 :INFO : Singular value 1.030E+00 Weight 1.000E+00 Projection -3.505E-07 :INFO : Singular value 1.194E-01 Weight 1.000E+00 Projection 1.212E-08 :INFO : Singular value 2.488E-04 Weight 4.589E-01 Projection -2.443E-06 :INFO : Singular value 1.395E-05 Weight 2.659E-03 Projection -2.679E-07 :RANK : ACTIVE 6.46/8 = 80.77 % :TRUST: Step 1.80E+01 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 48.03 RED 0.24 PRED 0.32 NEXT 0.70 :DIRP : |MSR1|= 3.925E-07 |PRATT|= 5.210E-07 ANGLE= 11.7 DEGREES :DIRQ : |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE= 0.0 DEGREES :DIRT : |MSR1|= 4.491E-07 |PRATT|= 6.166E-07 ANGLE= 18.2 DEGREES :MIX : MSD1 REGULARIZATION: 2.70E-04 GREED: 0.3000 Newton 1.00 0.728 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.488633 DN = 0.520946 TOT = 1.009579 :CTO001: CHARGE SPHERE 1 UP = 13.614765 DN = 11.375656 TOT = 24.990421 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03231 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.23911 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.20680 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.28716405E-02 -2.220E-10 -3.664E-10 :PUP002: 0 -1 -1 3.16684074E-03 6.271E-11 5.148E-10 :PUP003: -1 0 -1 3.18225640E-03 2.177E-10 3.533E-10 :PUP004: 0 0 -2 -6.01156449E-03 9.350E-11 1.100E-10 :PUP005: 1 -1 -2 -3.92737109E-03 5.910E-11 -7.841E-11 :PUP006: -1 -1 -2 -7.89027405E-03 -2.356E-10 -3.178E-10 :PUP007: -1 1 -2 -3.92472934E-03 -2.008E-10 -1.671E-10 :PUP008: 0 -2 -2 -1.68941620E-03 -8.216E-11 -1.550E-10 :PUP009: -2 0 -2 -1.65968244E-03 -1.348E-10 -5.971E-11 :PUP010: 0 -1 -3 -8.48299052E-04 -8.819E-11 -1.096E-10 :PUP011: -1 0 -3 -8.19587430E-04 -8.249E-11 1.995E-11 :PUP012: 2 -2 -2 -2.18035189E-06 1.251E-11 3.619E-11 :PDN001: 0 0 0 2.09846046E-02 8.265E-10 1.067E-09 :PDN002: 0 -1 -1 -5.62295673E-04 -4.400E-10 -5.953E-10 :PDN003: -1 0 -1 -4.90695302E-04 -2.201E-10 -5.367E-11 :PDN004: 0 0 -2 -5.15351212E-03 -2.745E-10 -4.133E-10 :PDN005: 1 -1 -2 -1.87438196E-03 -3.074E-10 -3.268E-10 :PDN006: -1 -1 -2 -3.62656656E-03 2.232E-10 1.864E-10 :PDN007: -1 1 -2 -1.86176783E-03 9.571E-11 1.240E-10 :PDN008: 0 -2 -2 -7.23970911E-04 -4.839E-12 3.610E-12 :PDN009: -2 0 -2 -7.61465083E-04 -3.450E-12 4.145E-11 :PDN010: 0 -1 -3 -1.49947794E-03 -1.067E-10 -1.153E-10 :PDN011: -1 0 -3 -1.53447611E-03 -1.676E-10 -1.547E-10 :PDN012: 2 -2 -2 6.53611245E-05 -6.128E-14 2.420E-11 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.15848860