:CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211400 0.000000 15215.134878 15222.346278 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.407 0.000 -256.325 -302.732 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492928 DN = 0.523493 TOT = 1.016421 :NTO001: CHARGE SPHERE 1 UP = 13.613933 DN = 11.368370 TOT = 24.982303 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493547 DN = 0.524151 TOT = 1.017697 :OTO001: CHARGE SPHERE 1 UP = 13.613933 DN = 11.368370 TOT = 24.982303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000001 DN = 0.0000005 TOT = 0.0000005 :DIS : CHARGE DISTANCE ( 0.000000 for atom 1 spin 2) 0.000001 ****************************************************** * 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 0.52132 RMS 2.209E-07 , 4.163E-05 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 2.594E-05 , 1.158E-06 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 16 2.76E-01 1.30E+00 3.82E-01 1.56E+00 5.43E-01 4.01E-01 1.10E-03 6.18E-01 17 2.60E-01 7.06E-01 3.82E-01 2.13E+00 2.64E-01 3.90E-01 1.39E-03 6.18E-01 18 2.94E-01 1.48E+00 3.82E-01 2.21E+00 1.02E-02 6.37E-01 1.59E-03 6.18E-01 19 2.49E-01 6.32E-01 3.82E-01 2.93E+00 5.26E-01 4.66E-01 1.70E-03 6.18E-01 20 2.69E-01 1.25E+00 3.82E-01 1.96E+00 7.95E-01 3.05E-01 6.88E-04 6.18E-01 21 2.47E-01 3.80E-01 3.82E-01 3.54E+00 8.22E-01 7.69E-01 2.20E-03 6.18E-01 22 2.81E-01 1.42E-02 8.47E-03 1.80E+01 1.13E+00 1.25E+00 1.36E-03 1.00E+00 23 3.00E-01 9.29E-01 4.73E-01 1.25E+01 9.64E-01 1.87E-01 2.77E-06 1.00E+00 24 3.00E-01 -1.00E+00 3.11E-01 -1.00E+01 1.00E+00 4.91E-01 6.00E-06 7.24E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1386E+01 0.7958E+00 0.1611E+01 0.1402E+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : SLambda= 1.1138083 Max 1.1138083 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 8.331344E+00 0.000000E+00 1.210398E+01 6.160288E+00 1.538882E+01 0.000000E+00 2 2.411546E+00 0.000000E+00 3.257679E+00 1.831577E+00 4.568191E+00 0.000000E+00 3 1.468891E-03 0.000000E+00 9.037848E-04 5.566605E-03 5.916377E-03 0.000000E+00 4 4.114260E-05 0.000000E+00 6.974488E-06 2.563231E-03 4.264305E-03 0.000000E+00 5 1.051008E-06 0.000000E+00 1.183583E-06 2.845115E-06 5.182816E-06 0.000000E+00 6 2.531536E-07 0.000000E+00 2.331172E-07 2.076477E-06 3.509138E-06 0.000000E+00 7 -9.249846E-08 0.000000E+00 3.928277E-08 3.921872E-08 8.197347E-08 0.000000E+00 8 5.153241E-08 0.000000E+00 2.421581E-08 2.949044E-09 3.597149E-09 0.000000E+00 :INFO : Singular value 1.539E+01 Weight 1.000E+00 Projection 2.410E-08 :INFO : Singular value 4.567E+00 Weight 1.000E+00 Projection 2.695E-06 :INFO : Singular value 5.985E-03 Weight 9.895E-01 Projection -8.793E-05 :INFO : Singular value 4.217E-03 Weight 9.791E-01 Projection 1.961E-06 :INFO : Singular value 5.194E-06 Weight 7.110E-05 Projection 1.654E-08 :INFO : Singular value 3.506E-06 Weight 3.238E-05 Projection 3.042E-09 :INFO : Singular value 8.223E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.580E-09 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 3.97/8 = 49.61 % :DLIM : Beta Active 6.513E-01 :TRUST: Step 9.64E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 73.09 RED 0.78 PRED 0.31 NEXT 0.36 BETA 0.65 :DIRP : |MSR1|= 1.197E-06 |PRATT|= 7.931E-06 ANGLE= 58.5 DEGREES :DIRQ : |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE= 0.0 DEGREES :DIRT : |MSR1|= 1.764E-06 |PRATT|= 7.999E-06 ANGLE= 66.3 DEGREES :MIX : MSE1 REGULARIZATION: 6.16E-04 GREED: 0.3000 Newton 1.00 0.221 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493547 DN = 0.524151 TOT = 1.017697 :CTO001: CHARGE SPHERE 1 UP = 13.613932 DN = 11.368370 TOT = 24.982303 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24556 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21496 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10719649E-02 5.090E-10 -7.530E-09 :PUP002: 0 -1 -1 3.67084665E-04 -7.004E-10 -3.572E-10 :PUP003: 1 -1 0 1.82124988E-04 -3.669E-10 -2.211E-10 :PUP004: 0 0 -2 -1.87471938E-03 6.192E-11 7.254E-10 :PUP005: 0 -2 0 -3.75090680E-03 1.125E-10 1.378E-09 :PUP006: 1 -1 -2 -3.46372731E-03 1.026E-10 1.378E-09 :PUP007: 1 -2 -1 -6.92804324E-03 2.418E-10 2.776E-09 :PUP008: 0 -2 -2 -7.14014083E-04 8.677E-11 2.032E-10 :PUP009: 2 -2 0 -3.57036516E-04 4.298E-11 1.121E-10 :PUP010: 0 -1 -3 2.62159615E-04 9.199E-11 -1.588E-10 :PUP011: 0 -3 -1 2.62289930E-04 9.844E-11 -1.555E-10 :PUP012: 1 -3 0 2.62219244E-04 9.133E-11 -1.551E-10 :PDN001: 0 0 0 1.98451936E-02 -1.541E-09 -9.363E-09 :PDN002: 0 -1 -1 -3.35537695E-03 1.834E-09 3.208E-09 :PDN003: 1 -1 0 -1.67864365E-03 8.360E-10 1.320E-09 :PDN004: 0 0 -2 -1.63924497E-03 -4.858E-11 6.262E-10 :PDN005: 0 -2 0 -3.27901770E-03 -1.683E-10 1.052E-09 :PDN006: 1 -1 -2 -1.51118800E-03 -2.179E-10 4.782E-10 :PDN007: 1 -2 -1 -3.02363178E-03 -4.543E-10 8.374E-10 :PDN008: 0 -2 -2 -1.44762902E-04 3.306E-12 8.915E-11 :PDN009: 2 -2 0 -7.23404644E-05 4.120E-12 5.927E-11 :PDN010: 0 -1 -3 -2.38959452E-04 -6.878E-11 3.351E-11 :PDN011: 0 -3 -1 -2.38682639E-04 -5.655E-11 6.272E-11 :PDN012: 1 -3 0 -2.38706375E-04 -5.917E-11 7.261E-11 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693201