vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.25 19:35:06 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = Structure_opt_PFA2PTFE6 PREC = Accurate ENCUT = 400.000 IBRION = 2 NSW = 100 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 0.72 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.51 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.053 115.676 0.19E-03 0.21E-03 0.38E-06 0 9 10.053 87.132 0.19E-03 0.21E-03 0.38E-06 1 9 10.053 4.429 0.87E-04 0.11E-03 0.39E-06 1 9 10.053 2.733 0.59E-04 0.62E-04 0.43E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.46 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.150 14.049 0.16E-03 0.14E-03 0.30E-06 0 9 10.150 8.945 0.22E-03 0.20E-03 0.38E-06 1 8 10.150 7.086 0.14E-03 0.29E-03 0.31E-06 1 8 10.150 6.747 0.12E-03 0.26E-03 0.29E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.51 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06 0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06 1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06 1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.34 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.16E-03 0.20E-03 0.36E-06 0 8 9.919 12.209 0.16E-03 0.20E-03 0.35E-06 1 8 9.919 4.655 0.19E-03 0.46E-03 0.40E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 2 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: Structure_opt_PFA2PTFE6 positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.348 0.512 0.780- 19 1.49 20 1.49 5 1.56 2 1.57 2 0.206 0.611 0.797- 57 1.09 21 1.49 55 1.51 32 1.55 1 1.57 3 0.258 0.557 0.061- 22 1.49 24 1.49 23 1.49 55 1.51 4 0.237 0.513 0.530- 26 1.48 25 1.49 5 1.51 8 1.60 5 0.350 0.436 0.625- 27 1.49 56 1.49 4 1.51 1 1.56 6 0.412 0.178 0.674- 30 1.49 29 1.49 28 1.49 56 1.50 7 0.065 0.389 0.750- 31 1.49 45 1.50 32 1.50 10 1.62 8 1.65 8 0.077 0.455 0.580- 34 1.47 33 1.49 45 1.55 4 1.60 7 1.65 9 0.811 0.434 0.916- 36 1.49 35 1.49 12 1.58 10 1.62 10 0.901 0.335 0.798- 37 1.49 38 1.49 7 1.62 9 1.62 45 1.62 11 0.889 0.685 0.819- 39 1.48 40 1.49 14 1.49 12 1.50 12 0.760 0.594 0.868- 42 1.48 41 1.49 11 1.50 9 1.58 13 0.825 0.679 0.551- 44 1.49 43 1.49 16 1.54 14 1.57 34 1.65 14 0.936 0.626 0.672- 34 1.42 45 1.48 46 1.48 11 1.49 13 1.57 15 0.981 0.908 0.529- 47 1.49 48 1.49 18 1.54 16 1.54 16 0.821 0.850 0.544- 49 1.49 50 1.49 13 1.54 15 1.54 17 0.900 0.129 0.379- 58 1.09 52 1.49 51 1.49 18 1.54 18 0.981 0.078 0.520- 54 1.49 53 1.49 15 1.54 17 1.54 19 0.364 0.404 0.903- 1 1.49 24 1.67 20 0.468 0.625 0.782- 1 1.49 21 0.227 0.746 0.704- 26 1.45 2 1.49 46 1.55 22 0.177 0.413 0.051- 3 1.49 23 0.245 0.616 0.214- 3 1.49 24 0.417 0.533 0.025- 3 1.49 19 1.67 25 0.264 0.483 0.370- 4 1.49 26 0.252 0.672 0.564- 21 1.45 4 1.48 46 1.65 27 0.500 0.437 0.556- 5 1.49 28 0.543 0.214 0.581- 6 1.49 29 0.362 0.024 0.642- 6 1.49 30 0.452 0.191 0.833- 6 1.49 31 0.150 0.248 0.743- 7 1.49 56 1.59 32 0.140 0.473 0.873- 7 1.50 2 1.55 33 0.052 0.322 0.486- 8 1.49 34 0.960 0.557 0.534- 14 1.42 8 1.47 43 1.53 45 1.57 13 1.65 35 0.678 0.350 0.963- 9 1.49 36 0.910 0.452 0.047- 9 1.49 37 0.926 0.191 0.875- 10 1.49 38 0.812 0.296 0.665- 10 1.49 54 1.65 39 0.851 0.845 0.811- 11 1.48 49 1.55 40 0.009 0.659 0.929- 11 1.49 55 1.67 41 0.685 0.668 0.995- 12 1.49 42 0.656 0.580 0.743- 12 1.48 44 1.53 43 0.874 0.623 0.403- 13 1.49 34 1.53 44 0.673 0.622 0.579- 13 1.49 42 1.53 45 0.936 0.463 0.677- 14 1.48 7 1.50 8 1.55 34 1.57 10 1.62 46 0.083 0.685 0.632- 14 1.48 21 1.55 47 1.62 26 1.65 47 0.068 0.862 0.660- 15 1.49 46 1.62 48 0.050 0.846 0.393- 15 1.49 49 0.755 0.908 0.683- 16 1.49 39 1.55 50 0.728 0.898 0.417- 16 1.49 52 1.65 51 0.976 0.065 0.247- 17 1.49 52 0.744 0.076 0.383- 17 1.49 50 1.65 53 0.137 0.131 0.515- 18 1.49 54 0.908 0.140 0.653- 18 1.49 38 1.65 55 0.192 0.666 0.954- 3 1.51 2 1.51 40 1.67 56 0.289 0.283 0.639- 5 1.49 6 1.50 31 1.59 57 0.107 0.554 0.759- 2 1.09 58 0.903 0.249 0.373- 17 1.09 LATTYP: Found a simple cubic cell. ALAT = 9.0396103300 Lattice vectors: A1 = ( 9.0396103300, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.0396103300, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 9.0396103300) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 738.6677 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 position of ions in fractional coordinates (direct lattice) 0.348167740 0.512420820 0.780289040 0.206189020 0.611002930 0.796508810 0.258040720 0.556561240 0.061085270 0.236839700 0.512875510 0.530329210 0.350350830 0.436112450 0.625326300 0.411644260 0.177816930 0.673855020 0.064830830 0.388912850 0.750160140 0.077018160 0.454534910 0.580359300 0.811307280 0.434463820 0.915955110 0.901310110 0.334666450 0.797912930 0.889461550 0.685325890 0.819060480 0.760388610 0.594200030 0.868195400 0.824507870 0.679252250 0.550653060 0.936114750 0.626238480 0.672422610 0.980644740 0.908186410 0.528599800 0.821078930 0.849667150 0.544490270 0.900401680 0.128533070 0.379087530 0.981318120 0.077837910 0.519848980 0.363648920 0.404055690 0.903350350 0.468170270 0.625419830 0.781668620 0.227490650 0.745502970 0.703891760 0.177208010 0.413302050 0.051306660 0.245306840 0.616036930 0.214491230 0.417095330 0.533067710 0.024941480 0.263809290 0.482668210 0.370366080 0.251979340 0.671874840 0.563854370 0.500172870 0.437031630 0.556301400 0.542989650 0.214082660 0.580996060 0.362495330 0.023844550 0.641759650 0.451732160 0.190713520 0.833130360 0.150212580 0.248366580 0.742626400 0.139785020 0.472637630 0.872976860 0.052414510 0.321664240 0.486076300 0.959555610 0.557253090 0.533606710 0.677637290 0.350118560 0.962892800 0.909789520 0.452217860 0.046912690 0.925903650 0.191324350 0.875450670 0.812361990 0.295699650 0.664604010 0.850690750 0.844755900 0.811017350 0.009158480 0.659246590 0.928802270 0.684998310 0.668343630 0.994604710 0.655730790 0.580324060 0.742615700 0.874458740 0.623277890 0.403440940 0.673117730 0.621628730 0.579206980 0.935641860 0.462749410 0.676753820 0.083276040 0.685264170 0.632212390 0.067877150 0.861887350 0.660288330 0.050265000 0.845754530 0.392998600 0.754734930 0.908296630 0.683324070 0.728236460 0.897916790 0.417287640 0.976180400 0.064914990 0.247189440 0.744366650 0.076454940 0.383000120 0.137293460 0.130790920 0.514863310 0.907547240 0.139954760 0.653248680 0.191595370 0.665633610 0.954238630 0.288650780 0.283475890 0.639401370 0.106819510 0.553996000 0.759025400 0.902605410 0.248819040 0.372509620 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.055312119 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.055312119 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.055312119 0.000000000 0.000000000 0.500000000 Length of vectors 0.055312119 0.055312119 0.055312119 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.055312 0.000000 0.000000 1.000000 0.000000 0.055312 0.000000 1.000000 0.000000 0.000000 0.055312 1.000000 0.055312 0.055312 0.000000 1.000000 0.000000 0.055312 0.055312 1.000000 0.055312 0.000000 0.055312 1.000000 0.055312 0.055312 0.055312 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 204 number of dos NEDOS = 301 number of ions NIONS = 58 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 216000 max r-space proj IRMAX = 4255 max aug-charges IRDMAX= 3993 dimension x,y,z NGX = 60 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 120 support grid NGXF= 120 NGYF= 120 NGZF= 120 ions per type = 18 36 2 2 NGX,Y,Z is equivalent to a cutoff of 11.03, 11.03, 11.03 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.07, 22.07, 22.07 a.u. SYSTEM = Structure_opt_PFA2PTFE6 POSCAR = Structure_opt_PFA2PTFE6 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 14.74 14.74 14.74*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00025 -0.00025 -0.00025 -0.00025 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 100 number of steps for IOM NBLOCK = 1; KBLOCK = 100 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.187E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 19.00 16.00 1.00 Ionic Valenz ZVAL = 4.00 7.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.72 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 338.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.12E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 12.74 85.94 Fermi-wavevector in a.u.,A,eV,Ry = 1.261529 2.383945 21.653077 1.591456 Thomas-Fermi vector in A = 2.394984 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 35 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05531212 0.00000000 0.00000000 0.125 0.00000000 0.05531212 0.00000000 0.125 0.00000000 0.00000000 0.05531212 0.125 0.05531212 0.05531212 0.00000000 0.125 0.00000000 0.05531212 0.05531212 0.125 0.05531212 0.00000000 0.05531212 0.125 0.05531212 0.05531212 0.05531212 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.34816774 0.51242082 0.78028904 0.20618902 0.61100293 0.79650881 0.25804072 0.55656124 0.06108527 0.23683970 0.51287551 0.53032921 0.35035083 0.43611245 0.62532630 0.41164426 0.17781693 0.67385502 0.06483083 0.38891285 0.75016014 0.07701816 0.45453491 0.58035930 0.81130728 0.43446382 0.91595511 0.90131011 0.33466645 0.79791293 0.88946155 0.68532589 0.81906048 0.76038861 0.59420003 0.86819540 0.82450787 0.67925225 0.55065306 0.93611475 0.62623848 0.67242261 0.98064474 0.90818641 0.52859980 0.82107893 0.84966715 0.54449027 0.90040168 0.12853307 0.37908753 0.98131812 0.07783791 0.51984898 0.36364892 0.40405569 0.90335035 0.46817027 0.62541983 0.78166862 0.22749065 0.74550297 0.70389176 0.17720801 0.41330205 0.05130666 0.24530684 0.61603693 0.21449123 0.41709533 0.53306771 0.02494148 0.26380929 0.48266821 0.37036608 0.25197934 0.67187484 0.56385437 0.50017287 0.43703163 0.55630140 0.54298965 0.21408266 0.58099606 0.36249533 0.02384455 0.64175965 0.45173216 0.19071352 0.83313036 0.15021258 0.24836658 0.74262640 0.13978502 0.47263763 0.87297686 0.05241451 0.32166424 0.48607630 0.95955561 0.55725309 0.53360671 0.67763729 0.35011856 0.96289280 0.90978952 0.45221786 0.04691269 0.92590365 0.19132435 0.87545067 0.81236199 0.29569965 0.66460401 0.85069075 0.84475590 0.81101735 0.00915848 0.65924659 0.92880227 0.68499831 0.66834363 0.99460471 0.65573079 0.58032406 0.74261570 0.87445874 0.62327789 0.40344094 0.67311773 0.62162873 0.57920698 0.93564186 0.46274941 0.67675382 0.08327604 0.68526417 0.63221239 0.06787715 0.86188735 0.66028833 0.05026500 0.84575453 0.39299860 0.75473493 0.90829663 0.68332407 0.72823646 0.89791679 0.41728764 0.97618040 0.06491499 0.24718944 0.74436665 0.07645494 0.38300012 0.13729346 0.13079092 0.51486331 0.90754724 0.13995476 0.65324868 0.19159537 0.66563361 0.95423863 0.28865078 0.28347589 0.63940137 0.10681951 0.55399600 0.75902540 0.90260541 0.24881904 0.37250962 position of ions in cartesian coordinates (Angst): 3.14730070 4.63208454 7.05350887 1.86386840 5.52322840 7.20012927 2.33258756 5.03109673 0.55218704 2.14093860 4.63619476 4.79396941 3.16703498 3.94228661 5.65270608 3.72110370 1.60739576 6.09138680 0.58604544 3.51562062 6.78115535 0.69621415 4.10881847 5.24622192 7.33390167 3.92738364 8.27987727 8.14749218 3.02525430 7.21282196 8.04038582 6.19507899 7.40398758 6.87361673 5.37133673 7.84814811 7.45322986 6.14017566 4.97768909 8.46211256 5.66095183 6.07843837 8.86464632 8.20965125 4.77833621 7.42223358 7.68065995 4.92197987 8.13928033 1.16188887 3.42680355 8.87073341 0.70362438 4.69923221 3.28724453 3.65250599 8.16593516 4.23207681 5.65355156 7.06597973 2.05642683 6.73905635 6.36290722 1.60189136 3.73608948 0.46379221 2.21747824 5.56873380 1.93891714 3.77037925 4.81872438 0.22546126 2.38473318 4.36313254 3.34796504 2.27779504 6.07348674 5.09702379 4.52136784 3.95059564 5.02874788 4.90841485 1.93522382 5.25197799 3.27681653 0.21554544 5.80125716 4.08348270 1.72397591 7.53117381 1.35786319 2.24513710 6.71305328 1.26360211 4.27246000 7.89137064 0.47380675 2.90771939 4.39394034 8.67400880 5.03735079 4.82359673 6.12557705 3.16493535 8.70417570 8.22414274 4.08787324 0.42407244 8.36980820 1.72949757 7.91373292 7.34343584 2.67300961 6.00776127 7.68991289 7.63626416 7.33128081 0.08278909 5.95933228 8.39601059 6.19211780 6.04156598 8.99083901 5.92755082 5.24590337 6.71295655 7.90476626 5.63418925 3.64694889 6.08472199 5.61928149 5.23580540 8.45783782 4.18307435 6.11759082 0.75278295 6.19452107 5.71495365 0.61358299 7.79112579 5.96874921 0.45437601 7.64529139 3.55255420 6.82250967 8.21064760 6.17698332 6.58297383 8.11681789 3.77211766 8.82429043 0.58680621 2.23449622 6.72878446 0.69112287 3.46217184 1.24107938 1.18229895 4.65416370 8.20387341 1.26513649 5.90511352 1.73194749 6.01706846 8.62594538 2.60929057 2.56251158 5.77993923 0.96560675 5.00790796 6.86129385 8.15920119 2.24922716 3.36734181 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 13397 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 13478 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 13478 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 13478 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 13448 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 13448 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 13448 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 13416 maximum and minimum number of plane-waves per node : 13478 13397 maximum number of plane-waves: 13478 maximum index in each direction: IXMAX= 14 IYMAX= 14 IZMAX= 14 IXMIN= -15 IYMIN= -15 IZMIN= -15 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults NGX is ok and might be reduce to 60 NGY is ok and might be reduce to 60 NGZ is ok and might be reduce to 60 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 242351. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 19631. kBytes fftplans : 20519. kBytes grid : 50707. kBytes one-center: 178. kBytes wavefun : 121316. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 29 NGY = 29 NGZ = 29 (NGX =120 NGY =120 NGZ =120) gives a total of 24389 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 338.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 4091 Maximum index for augmentation-charges 1243 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.196 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) : 0.2656599E+04 (-0.1678192E+05) number of electron 338.0000000 magnetization augmentation part 338.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -23907.81069033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1648.13252160 PAW double counting = 22062.24502350 -22259.76628371 entropy T*S EENTRO = -0.01181281 eigenvalues EBANDS = -1196.39781619 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2656.59937836 eV energy without entropy = 2656.61119117 energy(sigma->0) = 2656.60331596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 4053 total energy-change (2. order) :-0.2683905E+04 (-0.2593847E+04) number of electron 338.0000000 magnetization augmentation part 338.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -23907.81069033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1648.13252160 PAW double counting = 22062.24502350 -22259.76628371 entropy T*S EENTRO = 0.00602187 eigenvalues EBANDS = -3880.32089705 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -27.30586782 eV energy without entropy = -27.31188968 energy(sigma->0) = -27.30787511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3702 total energy-change (2. order) :-0.2158105E+03 (-0.2132466E+03) number of electron 338.0000000 magnetization augmentation part 338.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -23907.81069033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1648.13252160 PAW double counting = 22062.24502350 -22259.76628371 entropy T*S EENTRO = 0.01997014 eigenvalues EBANDS = -4096.14538051 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -243.11640300 eV energy without entropy = -243.13637314 energy(sigma->0) = -243.12305972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 4161 total energy-change (2. order) :-0.5175513E+01 (-0.5147645E+01) number of electron 338.0000000 magnetization augmentation part 338.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -23907.81069033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1648.13252160 PAW double counting = 22062.24502350 -22259.76628371 entropy T*S EENTRO = 0.02166937 eigenvalues EBANDS = -4101.32259313 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -248.29191640 eV energy without entropy = -248.31358577 energy(sigma->0) = -248.29913952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3900 total energy-change (2. order) :-0.1045591E+00 (-0.1043341E+00) number of electron 338.0000007 magnetization augmentation part 50.3029890 magnetization Broyden mixing: rms(total) = 0.33452E+01 rms(broyden)= 0.33202E+01 rms(prec ) = 0.42169E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -23907.81069033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1648.13252160 PAW double counting = 22062.24502350 -22259.76628371 entropy T*S EENTRO = 0.02169561 eigenvalues EBANDS = -4101.42717851 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -248.39647553 eV energy without entropy = -248.41817114 energy(sigma->0) = -248.40370740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.1802398E+02 (-0.5732702E+01) number of electron 338.0000004 magnetization augmentation part 46.9066630 magnetization Broyden mixing: rms(total) = 0.16979E+01 rms(broyden)= 0.16919E+01 rms(prec ) = 0.19281E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0697 1.0697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -24167.53645326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1669.18011812 PAW double counting = 24965.15366083 -25171.81640444 entropy T*S EENTRO = 0.01217658 eigenvalues EBANDS = -3835.57402967 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -230.37249553 eV energy without entropy = -230.38467211 energy(sigma->0) = -230.37655439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) : 0.1364128E+01 (-0.8826672E+00) number of electron 338.0000005 magnetization augmentation part 47.3976579 magnetization Broyden mixing: rms(total) = 0.89810E+00 rms(broyden)= 0.89785E+00 rms(prec ) = 0.10281E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5062 0.9145 2.0978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -24149.05337244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1669.75182683 PAW double counting = 26672.60862506 -26872.80833235 entropy T*S EENTRO = 0.01437186 eigenvalues EBANDS = -3859.72992242 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -229.00836716 eV energy without entropy = -229.02273902 energy(sigma->0) = -229.01315778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3909 total energy-change (2. order) : 0.3201778E+00 (-0.2008488E+00) number of electron 338.0000005 magnetization augmentation part 47.4221289 magnetization Broyden mixing: rms(total) = 0.18012E+00 rms(broyden)= 0.17976E+00 rms(prec ) = 0.23790E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3829 2.3210 0.9139 0.9139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -24156.42084857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1672.79147552 PAW double counting = 28831.72627839 -29027.94922945 entropy T*S EENTRO = 0.01216926 eigenvalues EBANDS = -3859.05647080 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -228.68818934 eV energy without entropy = -228.70035859 energy(sigma->0) = -228.69224576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3927 total energy-change (2. order) :-0.4161502E-02 (-0.3192369E-01) number of electron 338.0000005 magnetization augmentation part 47.3350407 magnetization Broyden mixing: rms(total) = 0.86613E-01 rms(broyden)= 0.86470E-01 rms(prec ) = 0.11277E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3603 2.3467 1.3015 0.8966 0.8966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -24159.99035780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1673.68199914 PAW double counting = 29229.05691609 -29424.73247543 entropy T*S EENTRO = 0.01464569 eigenvalues EBANDS = -3856.93151485 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -228.69235084 eV energy without entropy = -228.70699653 energy(sigma->0) = -228.69723274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.3136767E-02 (-0.5210197E-02) number of electron 338.0000005 magnetization augmentation part 47.3358740 magnetization Broyden mixing: rms(total) = 0.36366E-01 rms(broyden)= 0.36299E-01 rms(prec ) = 0.55681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 2.4166 1.7736 0.9228 0.9228 0.9009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -24154.59945980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1673.62551100 PAW double counting = 29340.77675214 -29536.15177090 entropy T*S EENTRO = 0.01686656 eigenvalues EBANDS = -3862.56554939 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -228.68921407 eV energy without entropy = -228.70608063 energy(sigma->0) = -228.69483626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3900 total energy-change (2. order) :-0.4880995E-03 (-0.9202346E-03) number of electron 338.0000005 magnetization augmentation part 47.3413811 magnetization Broyden mixing: rms(total) = 0.17355E-01 rms(broyden)= 0.17282E-01 rms(prec ) = 0.33396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3488 2.4331 1.9630 0.9046 0.9046 0.9438 0.9438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -24149.59835696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1673.55628369 PAW double counting = 29395.17022680 -29590.43312912 entropy T*S EENTRO = 0.01967984 eigenvalues EBANDS = -3867.61284275 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -228.68970217 eV energy without entropy = -228.70938201 energy(sigma->0) = -228.69626212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.1202785E-03 (-0.3589936E-03) number of electron 338.0000005 magnetization augmentation part 47.3465134 magnetization Broyden mixing: rms(total) = 0.25786E-01 rms(broyden)= 0.25603E-01 rms(prec ) = 0.42257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2122 2.4301 1.9844 0.9133 0.9133 0.9512 0.9512 0.3418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -24146.19334088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1673.50063896 PAW double counting = 29402.12186845 -29597.37216254 entropy T*S EENTRO = 0.02507660 eigenvalues EBANDS = -3870.98033936 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -228.68982245 eV energy without entropy = -228.71489906 energy(sigma->0) = -228.69818132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) :-0.4004135E-03 (-0.1118728E-03) number of electron 338.0000005 magnetization augmentation part 47.3464036 magnetization Broyden mixing: rms(total) = 0.19686E-01 rms(broyden)= 0.19678E-01 rms(prec ) = 0.34358E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2050 2.4802 1.9049 0.9625 0.9531 0.9531 0.8491 0.8491 0.6877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -24146.47995634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1673.50160455 PAW double counting = 29402.42723488 -29597.67301717 entropy T*S EENTRO = 0.02307295 eigenvalues EBANDS = -3870.69759805 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -228.69022287 eV energy without entropy = -228.71329582 energy(sigma->0) = -228.69791385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3891 total energy-change (2. order) :-0.1338339E-02 (-0.1838907E-03) number of electron 338.0000005 magnetization augmentation part 47.3455269 magnetization Broyden mixing: rms(total) = 0.11168E-01 rms(broyden)= 0.10974E-01 rms(prec ) = 0.21384E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2891 2.5703 0.8604 1.9137 1.8541 0.9481 0.9481 0.8802 0.8802 0.7469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -24145.32422366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1673.50132103 PAW double counting = 29406.31763127 -29601.57186345 entropy T*S EENTRO = 0.01891242 eigenvalues EBANDS = -3871.84177513 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -228.69156120 eV energy without entropy = -228.71047362 energy(sigma->0) = -228.69786534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.2100481E-02 (-0.1837714E-03) number of electron 338.0000005 magnetization augmentation part 47.3460430 magnetization Broyden mixing: rms(total) = 0.10232E-01 rms(broyden)= 0.10121E-01 rms(prec ) = 0.15425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2776 2.6856 0.8954 2.1500 1.5933 1.0007 1.0007 0.9149 0.9149 0.8102 0.8102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -24142.49248438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1673.47383502 PAW double counting = 29403.66361587 -29598.94301980 entropy T*S EENTRO = 0.01612693 eigenvalues EBANDS = -3874.62017164 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -228.69366169 eV energy without entropy = -228.70978862 energy(sigma->0) = -228.69903733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 4134 total energy-change (2. order) :-0.1144916E-02 (-0.7835762E-04) number of electron 338.0000005 magnetization augmentation part 47.3442961 magnetization Broyden mixing: rms(total) = 0.91970E-02 rms(broyden)= 0.91557E-02 rms(prec ) = 0.13160E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3100 2.6947 0.9164 2.0598 1.4112 1.4112 1.4832 0.9309 0.9309 0.9248 0.9248 0.7221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -24141.25835026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1673.46172532 PAW double counting = 29402.59093393 -29597.87766466 entropy T*S EENTRO = 0.01435034 eigenvalues EBANDS = -3875.83423759 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -228.69480660 eV energy without entropy = -228.70915695 energy(sigma->0) = -228.69959005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 4566 total energy-change (2. order) :-0.1393378E-02 (-0.9976838E-04) number of electron 338.0000005 magnetization augmentation part 47.3447374 magnetization Broyden mixing: rms(total) = 0.12404E-01 rms(broyden)= 0.12388E-01 rms(prec ) = 0.17709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3540 0.9267 2.6053 2.0822 2.0822 1.8758 1.4869 0.9523 0.9523 0.9042 0.9042 0.7379 0.7379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -24140.01514038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1673.44104101 PAW double counting = 29400.56714895 -29595.85284675 entropy T*S EENTRO = 0.01264371 eigenvalues EBANDS = -3877.05748285 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -228.69619998 eV energy without entropy = -228.70884369 energy(sigma->0) = -228.70041455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3891 total energy-change (2. order) :-0.1529886E-02 (-0.1785509E-03) number of electron 338.0000005 magnetization augmentation part 47.3439860 magnetization Broyden mixing: rms(total) = 0.22640E-01 rms(broyden)= 0.22633E-01 rms(prec ) = 0.32955E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4058 3.2856 1.2872 2.4085 2.2945 0.9685 1.3837 1.3837 0.9232 0.9232 0.9111 0.9111 0.7974 0.7974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -24139.58866799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1673.43354372 PAW double counting = 29400.17730570 -29595.45831630 entropy T*S EENTRO = 0.01186500 eigenvalues EBANDS = -3877.48189630 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -228.69772986 eV energy without entropy = -228.70959486 energy(sigma->0) = -228.70168486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 4395 total energy-change (2. order) : 0.1421474E-02 (-0.2705453E-03) number of electron 338.0000005 magnetization augmentation part 47.3450724 magnetization Broyden mixing: rms(total) = 0.11051E-01 rms(broyden)= 0.11037E-01 rms(prec ) = 0.15295E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3852 3.3836 1.6464 2.4205 2.4205 0.9525 1.4347 1.4347 0.9189 0.9189 0.9063 0.9063 0.8021 0.8021 0.4449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -24139.28664924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1673.43330730 PAW double counting = 29398.55911791 -29593.85391960 entropy T*S EENTRO = 0.01336524 eigenvalues EBANDS = -3877.76996631 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -228.69630839 eV energy without entropy = -228.70967363 energy(sigma->0) = -228.70076347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.6095696E-04 (-0.1222276E-03) number of electron 338.0000005 magnetization augmentation part 47.3448952 magnetization Broyden mixing: rms(total) = 0.65953E-02 rms(broyden)= 0.65805E-02 rms(prec ) = 0.94484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4319 3.9106 1.9594 2.5438 0.9488 2.2402 1.5997 1.5997 0.9127 0.9127 0.8911 0.8911 0.8892 0.8892 0.7374 0.5531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -24139.15890434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1673.43283348 PAW double counting = 29398.52614490 -29593.82357429 entropy T*S EENTRO = 0.01444956 eigenvalues EBANDS = -3877.89563306 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -228.69624743 eV energy without entropy = -228.71069699 energy(sigma->0) = -228.70106395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 4008 total energy-change (2. order) : 0.9928674E-04 (-0.6215270E-04) number of electron 338.0000005 magnetization augmentation part 47.3452383 magnetization Broyden mixing: rms(total) = 0.66993E-02 rms(broyden)= 0.66378E-02 rms(prec ) = 0.10108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4297 4.1610 2.1887 2.5152 0.9477 2.1601 1.5988 1.5988 0.9845 0.9823 0.9823 0.9505 0.9505 0.7884 0.7884 0.7279 0.5493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -24138.89386262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1673.43008342 PAW double counting = 29398.35204737 -29593.65277107 entropy T*S EENTRO = 0.01697049 eigenvalues EBANDS = -3878.15705204 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -228.69614815 eV energy without entropy = -228.71311863 energy(sigma->0) = -228.70180498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.4238237E-03 (-0.9068915E-04) number of electron 338.0000005 magnetization augmentation part 47.3451532 magnetization Broyden mixing: rms(total) = 0.13066E-01 rms(broyden)= 0.12947E-01 rms(prec ) = 0.20298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 4.2246 1.9995 2.5534 0.9490 2.2319 1.6009 1.6009 0.9317 0.9317 0.9949 0.9949 0.9882 0.8123 0.8123 0.7544 0.5318 0.4073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -24138.78880284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1673.43028740 PAW double counting = 29398.38332666 -29593.68759580 entropy T*S EENTRO = 0.02079628 eigenvalues EBANDS = -3878.26217234 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -228.69572432 eV energy without entropy = -228.71652060 energy(sigma->0) = -228.70265642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3945 total energy-change (2. order) :-0.2782799E-03 (-0.4127970E-04) number of electron 338.0000005 magnetization augmentation part 47.3452497 magnetization Broyden mixing: rms(total) = 0.77886E-02 rms(broyden)= 0.77653E-02 rms(prec ) = 0.12481E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3060 4.2052 1.9107 2.5442 2.1940 0.9506 1.5975 1.5975 0.9287 0.9287 1.0250 0.9733 0.9733 0.8021 0.8021 0.7416 0.6029 0.5485 0.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -24138.80724352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1673.42980803 PAW double counting = 29398.42152264 -29593.72369681 entropy T*S EENTRO = 0.01865041 eigenvalues EBANDS = -3878.24347967 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -228.69600260 eV energy without entropy = -228.71465302 energy(sigma->0) = -228.70221941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3450 total energy-change (2. order) :-0.3017064E-04 (-0.3695478E-05) number of electron 338.0000005 magnetization augmentation part 47.3452732 magnetization Broyden mixing: rms(total) = 0.81270E-02 rms(broyden)= 0.81264E-02 rms(prec ) = 0.13050E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2368 4.2063 1.9116 2.5447 2.1792 0.9505 1.5892 1.5892 1.0672 0.9270 0.9270 0.9629 0.9629 0.7931 0.7931 0.7287 0.5719 0.5895 0.1022 0.1022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -24138.80607794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1673.42978270 PAW double counting = 29398.42228323 -29593.72448727 entropy T*S EENTRO = 0.01869833 eigenvalues EBANDS = -3878.24466816 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -228.69603277 eV energy without entropy = -228.71473111 energy(sigma->0) = -228.70226555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.4479916E-06 (-0.8741855E-07) number of electron 338.0000005 magnetization augmentation part 47.3452732 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -1573.63624561 -Hartree energ DENC = -24138.80562612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1673.42980566 PAW double counting = 29398.43383777 -29593.73606056 entropy T*S EENTRO = 0.01875095 eigenvalues EBANDS = -3878.24517634 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -228.69603233 eV energy without entropy = 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0.185E-11 -.312E+02 0.411E+02 0.132E+02 0.409E+00 0.118E+01 -.146E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.14730 4.63208 7.05351 3.046009 1.493548 0.147329 1.86387 5.52323 7.20013 5.436461 4.247277 1.374216 2.33259 5.03110 0.55219 1.371030 1.655992 1.628535 2.14094 4.63619 4.79397 0.609275 0.183177 -4.043476 3.16703 3.94229 5.65271 2.058080 -2.041446 -0.703744 3.72110 1.60740 6.09139 0.676009 -0.168241 -0.203941 0.58605 3.51562 6.78116 6.309998 -10.391672 3.272439 0.69621 4.10882 5.24622 10.083380 -5.001536 -4.536831 7.33390 3.92738 8.27988 -0.864539 -1.420557 2.607371 8.14749 3.02525 7.21282 0.014946 -5.918406 4.644720 8.04039 6.19508 7.40399 -0.443328 1.623866 4.048456 6.87362 5.37134 7.84815 -3.382943 -0.114027 1.927935 7.45323 6.14018 4.97769 -7.507119 4.032116 -0.759432 8.46211 5.66095 6.07844 -2.471785 8.637796 -0.593688 8.86465 8.20965 4.77834 1.879836 0.442284 0.155280 7.42223 7.68066 4.92198 -3.150345 0.728490 -0.922816 8.13928 1.16189 3.42680 -1.375012 -0.823300 -2.219332 8.87073 0.70362 4.69923 1.681750 -0.378691 1.117006 3.28724 3.65251 8.16594 -1.532830 -3.945443 -11.215929 4.23208 5.65355 7.06598 -7.396784 -1.397952 0.923639 2.05643 6.73906 6.36291 11.109519 12.374321 25.545567 1.60189 3.73609 0.46379 3.313829 1.668211 8.413363 2.21748 5.56873 1.93892 -0.134075 0.709822 -7.670904 3.77038 4.81872 0.22546 -1.133276 7.584529 9.536763 2.38473 4.36313 3.34797 -0.332033 -2.227526 5.810778 2.27780 6.07349 5.09702 9.903325 -12.513818 -20.593936 4.52137 3.95060 5.02875 -3.185191 2.116012 0.805668 4.90841 1.93522 5.25198 -2.616955 -3.400954 2.662764 3.27682 0.21555 5.80126 1.527952 4.262914 1.095204 4.08348 1.72398 7.53117 -0.402536 -1.779925 -4.564565 1.35786 2.24514 6.71305 -11.643852 -1.009701 9.102075 1.26360 4.27246 7.89137 -7.281503 -12.891562 -0.591545 0.47381 2.90772 4.39394 -0.724302 7.055465 1.585134 8.67401 5.03735 4.82360 16.126089 -10.413278 -9.803052 6.12558 3.16494 8.70418 3.226622 1.913264 -1.054490 8.22414 4.08787 0.42407 -2.828605 -1.063392 -2.240542 8.36981 1.72950 7.91373 -1.452203 2.601714 0.506127 7.34344 2.67301 6.00776 -5.641885 6.834024 4.220052 7.68991 7.63626 7.33128 8.832945 -9.684519 11.364517 0.08279 5.95933 8.39601 -10.584454 2.386137 -2.457376 6.19212 6.04157 8.99084 1.647686 -1.513890 -2.279861 5.92755 5.24590 6.71296 6.628154 -4.700254 16.901520 7.90477 5.63419 3.64695 -10.492910 8.146876 -9.494848 6.08472 5.61928 5.23581 4.996647 5.390587 -16.724375 8.45784 4.18307 6.11759 -17.247155 3.894905 9.797553 0.75278 6.19452 5.71495 -18.815856 -9.806193 -3.805195 0.61358 7.79113 5.96875 -4.675244 14.713839 -2.305330 0.45438 7.64529 3.55255 -1.182714 1.050195 3.133091 6.82251 8.21065 6.17698 -7.241893 4.598933 -14.611015 6.58297 8.11682 3.77212 1.052690 -11.500260 4.830333 8.82429 0.58681 2.23450 -1.800326 1.454226 2.565644 6.72878 0.69112 3.46217 4.311832 11.535408 -2.427052 1.24108 1.18230 4.65416 -2.814770 -5.231394 -0.488910 8.20387 1.26514 5.90511 6.731599 -10.932480 -6.162033 1.73195 6.01707 8.62595 10.850234 -0.699570 3.131422 2.60929 2.56251 5.77994 15.253515 2.148802 -6.908906 0.96561 5.00791 6.86129 2.147473 5.705410 -2.742489 8.15920 2.24923 3.36734 -0.470463 -0.220154 -0.728886 ----------------------------------------------------------------------------------- total drift: -0.002043 0.027058 0.000536 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -228.6960323263 eV energy without entropy= -228.7147832786 energy(sigma->0) = -228.70228264 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 1) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.1056618E+04 (-0.5587576E+04) number of electron 338.0000020 magnetization augmentation part 49.4767167 magnetization free energy = 0.827921858497E+03 energy without entropy= 0.827945325361E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- eigenvalue-minimisations : 4053 total energy-change (2. order) :-0.9440437E+03 (-0.9959533E+03) number of electron 338.0000022 magnetization augmentation part 56.6742115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7328 0.7328 free energy = -0.116121862910E+03 energy without entropy= -0.116137512195E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- eigenvalue-minimisations : 3909 total energy-change (2. order) :-0.3373311E+01 (-0.1007182E+03) number of electron 338.0000026 magnetization augmentation part 55.0915601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9196 0.9196 0.9196 free energy = -0.119495174119E+03 energy without entropy= -0.119457717668E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) : 0.2976573E+02 (-0.1338892E+02) number of electron 338.0000023 magnetization augmentation part 52.7493382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8821 1.0853 1.0853 0.4756 free energy = -0.897294403124E+02 energy without entropy= -0.897847642702E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- eigenvalue-minimisations : 3675 total energy-change (2. order) : 0.4223893E+01 (-0.1180839E+02) number of electron 338.0000021 magnetization augmentation part 52.2072866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8230 1.1705 1.1705 0.4755 0.4755 free energy = -0.855055477546E+02 energy without entropy= -0.855317805517E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- eigenvalue-minimisations : 4017 total energy-change (2. order) : 0.3172060E+01 (-0.6320685E+00) number of electron 338.0000022 magnetization augmentation part 51.9337579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0359 1.5109 1.5109 0.8548 0.8548 0.4478 free energy = -0.823334882168E+02 energy without entropy= -0.823524495304E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.1553803E+01 (-0.3372499E+01) number of electron 338.0000025 magnetization augmentation part 51.3345751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9207 1.6056 1.6056 0.8115 0.8115 0.4134 0.2766 free energy = -0.838872916160E+02 energy without entropy= -0.838164658641E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- eigenvalue-minimisations : 3630 total energy-change (2. order) : 0.1842509E+01 (-0.6559067E+00) number of electron 338.0000023 magnetization augmentation part 51.6521094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9144 1.6774 1.6774 0.8251 0.8251 0.5770 0.5770 0.2419 free energy = -0.820447822189E+02 energy without entropy= -0.819734896245E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- eigenvalue-minimisations : 3702 total energy-change (2. order) : 0.1425934E+00 (-0.4057353E+01) number of electron 338.0000022 magnetization augmentation part 51.7920918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8758 1.6836 1.6836 0.9066 0.9066 0.5368 0.5368 0.5111 0.2415 free energy = -0.819021887977E+02 energy without entropy= -0.819265943190E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 10) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) : 0.4595686E+00 (-0.1193123E+00) number of electron 338.0000022 magnetization augmentation part 51.6581647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9143 1.9944 1.5911 0.9954 0.9954 0.7654 0.5535 0.5535 0.5417 0.2388 free energy = -0.814426201529E+02 energy without entropy= -0.815007767075E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 11) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) : 0.1512454E+00 (-0.2606612E-01) number of electron 338.0000022 magnetization augmentation part 51.6470051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9383 1.9263 1.9263 1.0828 1.0828 0.5987 0.5987 0.7675 0.5803 0.5803 0.2393 free energy = -0.812913747637E+02 energy without entropy= -0.813303798269E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 12) --------------------------------------- eigenvalue-minimisations : 3873 total energy-change (2. order) : 0.6449968E-01 (-0.5516681E-02) number of electron 338.0000022 magnetization augmentation part 51.6136420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9829 2.1567 2.1567 1.0599 1.0599 0.8679 0.7656 0.7656 0.5983 0.5983 0.5435 0.2392 free energy = -0.812268750837E+02 energy without entropy= -0.812473747036E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 13) --------------------------------------- eigenvalue-minimisations : 3702 total energy-change (2. order) : 0.2347677E-01 (-0.8779790E-02) number of electron 338.0000022 magnetization augmentation part 51.5797372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9522 2.1449 2.1449 1.0398 1.0398 0.8347 0.8347 0.9238 0.5857 0.5857 0.5264 0.5264 0.2392 free energy = -0.812033983089E+02 energy without entropy= -0.811815782132E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 14) --------------------------------------- eigenvalue-minimisations : 3531 total energy-change (2. order) :-0.4912407E-02 (-0.5834770E-02) number of electron 338.0000022 magnetization augmentation part 51.6008094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9578 2.7084 1.9281 1.1835 0.8842 0.8842 0.9247 0.9247 0.6019 0.6019 0.6836 0.5366 0.2392 0.3512 free energy = -0.812083107162E+02 energy without entropy= -0.812156622181E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 15) --------------------------------------- eigenvalue-minimisations : 3630 total energy-change (2. order) : 0.6329776E-02 (-0.4906993E-02) number of electron 338.0000022 magnetization augmentation part 51.5819396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9902 2.9046 1.6565 1.6565 1.1007 1.1007 0.5981 0.5981 0.8669 0.8669 0.7339 0.7339 0.5380 0.2392 0.2694 free energy = -0.812019809402E+02 energy without entropy= -0.811797182824E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 16) --------------------------------------- eigenvalue-minimisations : 3666 total energy-change (2. order) : 0.3078084E-02 (-0.6381750E-03) number of electron 338.0000022 magnetization augmentation part 51.5832275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0122 2.9761 1.7913 1.7913 1.1814 1.1814 0.9282 0.9282 0.5983 0.5983 0.7448 0.7448 0.6593 0.5454 0.2392 0.2754 free energy = -0.811989028560E+02 energy without entropy= -0.811865250704E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 17) --------------------------------------- eigenvalue-minimisations : 3666 total energy-change (2. order) : 0.1197634E-03 (-0.3810271E-03) number of electron 338.0000022 magnetization augmentation part 51.5902343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0553 2.7990 2.7990 1.5080 1.5080 1.0485 1.0485 0.5968 0.5968 0.8610 0.8610 0.8378 0.6830 0.6830 0.5387 0.2392 0.2767 free energy = -0.811987830926E+02 energy without entropy= -0.811923019121E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 18) --------------------------------------- eigenvalue-minimisations : 3846 total energy-change (2. order) : 0.2327476E-04 (-0.3092294E-03) number of electron 338.0000022 magnetization augmentation part 51.5859133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1167 3.6977 2.7183 1.7231 1.7231 1.0876 1.0876 0.8725 0.8725 0.5963 0.5963 0.8982 0.7030 0.7030 0.6501 0.5377 0.2392 0.2772 free energy = -0.811987598178E+02 energy without entropy= -0.811856086712E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 19) --------------------------------------- eigenvalue-minimisations : 3621 total energy-change (2. order) :-0.5314275E-04 (-0.4024356E-04) number of electron 338.0000022 magnetization augmentation part 51.5824213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1157 3.8247 2.6747 1.7670 1.7670 1.0518 1.0518 0.9476 0.9476 0.5963 0.5963 0.9021 0.8446 0.6776 0.6776 0.7001 0.5404 0.2392 0.2771 free energy = -0.811988129606E+02 energy without entropy= -0.811829094557E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 20) --------------------------------------- eigenvalue-minimisations : 3873 total energy-change (2. order) : 0.2670002E-03 (-0.2062793E-03) number of electron 338.0000022 magnetization augmentation part 51.5885481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1226 3.8214 2.4762 2.4762 1.4141 1.4141 1.0204 1.0204 0.8980 0.8980 0.5959 0.5959 0.9112 0.7612 0.6535 0.6535 0.6565 0.5466 0.2392 0.2771 free energy = -0.811985459604E+02 energy without entropy= -0.811916147574E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 21) --------------------------------------- eigenvalue-minimisations : 3279 total energy-change (2. order) :-0.7692840E-04 (-0.1846269E-04) number of electron 338.0000022 magnetization augmentation part 51.5864688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1482 4.0280 2.5741 2.5741 1.5772 1.5772 1.0594 1.0594 0.9027 0.9027 0.5959 0.5959 0.8602 0.8602 0.8090 0.6636 0.6636 0.5984 0.5464 0.2392 0.2771 free energy = -0.811986228888E+02 energy without entropy= -0.811893961202E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 22) --------------------------------------- eigenvalue-minimisations : 2631 total energy-change (2. order) :-0.1731851E-04 (-0.7164531E-05) number of electron 338.0000022 magnetization augmentation part 51.5855960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1792 3.9614 2.7685 2.7685 1.9662 1.2938 1.2938 1.0922 1.0121 1.0121 0.8999 0.8999 0.5959 0.5959 0.8086 0.8086 0.6601 0.6601 0.6033 0.5459 0.2392 0.2771 free energy = -0.811986402073E+02 energy without entropy= -0.811880618835E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 23) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1438578E-04 (-0.7405480E-06) number of electron 338.0000022 magnetization augmentation part 51.5861635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2234 4.5505 2.8304 2.5019 2.4840 1.4425 1.4425 1.0707 1.0707 0.8941 0.8941 0.5959 0.5959 0.9179 0.9179 0.8562 0.8562 0.6614 0.6614 0.6092 0.5458 0.2392 0.2771 free energy = -0.811986545931E+02 energy without entropy= -0.811885292571E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 24) --------------------------------------- eigenvalue-minimisations : 2235 total energy-change (2. order) :-0.5013218E-05 (-0.2714123E-06) number of electron 338.0000022 magnetization augmentation part 51.5861635 magnetization free energy = -0.811986596063E+02 energy without entropy= -0.811881573015E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -59.2842 2 -57.1485 3 -60.2767 4 -58.9025 5 -56.6364 6 -61.0662 7 -63.3848 8 -58.7677 9 -56.2871 10 -57.1587 11 -61.8190 12 -66.8273 13 -58.1639 14 -61.8234 15 -57.8270 16 -58.4706 17 -57.0751 18 -59.4739 19 -81.9422 20 -85.3204 21 -78.8947 22 -80.2951 23 -83.1256 24 -80.5476 25 -83.1336 26 -82.7320 27 -80.9283 28 -81.0611 29 -82.2849 30 -82.2437 31 -90.1812 32 -83.8347 33 -83.7432 34 -82.4657 35 -82.2760 36 -80.7233 37 -85.9099 38 -78.8198 39 -85.1602 40 -85.6152 41 -81.6317 42 -92.8436 43 -76.9920 44 -85.1026 45 -78.4390 46 -90.4283 47 -83.2966 48 -81.7254 49 -82.0824 50 -82.9652 51 -81.2607 52 -82.3607 53 -82.0936 54 -85.9079 55 -76.8435 56 -78.2643 57 -38.2661 58 -36.1306 E-fermi : 1.5900 XC(G=0): -7.5471 alpha+bet : -5.8648 k-point 1 : 0.0000 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 605.88150 605.88150 605.88150 Ewald 2271.72641 1527.71960 -5027.64719 725.11457 918.40948 -366.82838 Hartree 10844.09484 9206.17584 3849.37942 326.22224 422.42134 -323.05276 E(xc) -1830.70309 -1826.68083 -1829.38268 1.10627 1.42764 -0.03444 Local -18147.32555-15628.00826 -3768.62250 -919.73113 -1175.19028 747.80027 n-local -1593.16585 -1599.26061 -1601.35251 -2.23318 -4.21715 -0.08688 augment 648.72581 640.88738 638.89125 -10.80294 -13.68907 -4.06768 Kinetic 7618.87288 7677.10651 7552.92890 -88.28755 -59.35387 -3.44205 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 418.1069563 603.8211466 420.0761974 31.3882725 89.8080927 50.2880867 in kB 906.8779579 1309.6938000 911.1492607 68.0814611 194.7946057 109.0753376 external PRESSURE = 1042.5736728 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.110E+02 0.362E+02 -.274E+02 -.149E+02 -.605E+02 0.143E+02 0.390E+01 0.334E+01 0.493E+01 0.168E-01 -.170E-01 -.920E-03 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-.711E+01 0.108E+03 0.390E+02 -.855E-01 -.137E+00 -.254E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.29425 4.70414 7.06062 -21.950027 -21.030091 -8.207420 2.12614 5.72813 7.26643 -5.949988 -1.284999 3.901753 2.39873 5.11099 0.63075 3.754863 -11.112431 -13.178615 2.17033 4.64503 4.59890 2.543367 -4.627852 28.129125 3.26632 3.84380 5.61876 -2.887385 12.621378 2.616536 3.75372 1.59928 6.08155 2.046274 0.664094 -0.483701 0.89046 3.01430 6.93903 3.726793 100.100602 -40.213955 1.18266 3.86753 5.02735 3.693142 4.267294 15.373818 7.29219 3.85885 8.40566 11.382792 -0.013693 -1.743389 8.14821 2.73973 7.43690 -12.196198 32.645426 -14.397355 8.01900 6.27342 7.59930 -47.487956 -38.451775 -63.645572 6.71041 5.36584 7.94116 195.429722 133.222447 164.549304 7.09107 6.33470 4.94105 24.222603 5.737164 22.308412 8.34287 6.07766 6.04980 -89.402461 51.553002 77.142030 8.95533 8.23099 4.78583 -7.927708 -1.568299 -9.568346 7.27025 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-11.924969 6.28124 3.25724 8.65330 -9.461563 -5.316492 3.424987 8.08768 4.03657 0.31598 4.339782 -0.838740 8.077517 8.29975 1.85501 7.93815 -0.097415 -31.518787 17.066701 7.07126 3.00270 6.21135 -5.203270 -14.819091 -2.990348 8.11604 7.16906 7.87954 -17.563986 106.468477 0.121649 -0.42783 6.07445 8.27746 67.671070 -63.666790 66.933667 6.27161 5.96853 8.88085 -4.818711 10.107809 14.949661 6.24731 5.01915 7.52833 -204.351470 -138.423870 -181.402288 7.39856 6.02722 3.18889 9.157431 -2.369478 -7.896918 6.32577 5.87934 4.42898 -31.173542 -18.718988 -5.242431 7.62579 4.37097 6.59025 8.783062 13.472363 -5.577536 -0.15494 5.72144 5.53138 89.669571 -52.192932 -76.792392 0.38804 8.50096 5.85753 13.180767 -16.127589 14.716304 0.39732 7.69596 3.70370 2.982582 -2.837434 -1.122787 6.47314 8.43251 5.47211 -4.245061 8.710601 11.664196 6.63376 7.56201 4.00515 -14.859253 9.986297 -32.439237 8.73744 0.65696 2.35827 1.835054 -3.340727 -5.479399 6.93680 1.24762 3.34508 -19.879836 -3.606753 -0.266477 1.10529 0.92992 4.63058 10.089940 4.231593 -2.084312 8.52862 0.73772 5.60784 -33.732050 20.715403 53.829737 2.25539 5.98332 8.77701 -7.211484 -0.718915 -7.625513 3.34516 2.66618 5.44664 -15.693746 -9.107560 0.487169 1.06921 5.28315 6.72899 2.922711 2.110377 2.007432 8.13650 2.23861 3.33218 3.456636 0.879702 -0.486392 ----------------------------------------------------------------------------------- total drift: -0.011667 0.013225 -0.000761 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -81.1986596063 eV energy without entropy= -81.1881573015 energy(sigma->0) = -81.19515884 d Force =-0.1544643E+03[-0.687E+03, 0.378E+03] d Energy =-0.1474974E+03-0.697E+01 d Force = 0.4078117E+03[-0.368E+04, 0.450E+04] d Ewald =-0.3455299E+03 0.753E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 147.497373 1 .order 154.464318 -377.631899 686.560535 (g-gl).g = 0.378E+03 g.g = 0.378E+03 gl.gl = 0.000E+00 g(Force) = 0.378E+03 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.36395 (harmonic = 0.35485) maximal distance =0.44852188 next E = -297.750691 (d E = -69.05466) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 1) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) : 0.1442359E+03 (-0.3521720E+04) number of electron 337.9999996 magnetization augmentation part 46.3547819 magnetization free energy = 0.630372143643E+02 energy without entropy= 0.630336557732E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.3771576E+03 (-0.4326140E+03) number of electron 337.9999998 magnetization augmentation part 52.6426973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5983 0.5983 free energy = -0.314120434813E+03 energy without entropy= -0.314142484851E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- eigenvalue-minimisations : 3855 total energy-change (2. order) : 0.1754440E+02 (-0.1615899E+02) number of electron 337.9999998 magnetization augmentation part 50.6540405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1187 1.1187 1.1187 free energy = -0.296576039248E+03 energy without entropy= -0.296600950602E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) : 0.1060951E+02 (-0.7770741E+01) number of electron 337.9999998 magnetization augmentation part 48.4171920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0423 1.3707 1.0990 0.6572 free energy = -0.285966526162E+03 energy without entropy= -0.286007197432E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- eigenvalue-minimisations : 3900 total energy-change (2. order) :-0.4098825E+00 (-0.8068681E+00) number of electron 337.9999997 magnetization augmentation part 48.5209816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3451 2.2756 0.9945 0.9945 1.1157 free energy = -0.286376408629E+03 energy without entropy= -0.286416435276E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) : 0.2037267E+00 (-0.3301621E+00) number of electron 337.9999997 magnetization augmentation part 48.4750872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 2.5627 0.9798 0.9798 0.9583 0.9583 free energy = -0.286172681915E+03 energy without entropy= -0.286195499050E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) : 0.5527428E-02 (-0.5621050E-01) number of electron 337.9999997 magnetization augmentation part 48.6358407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2801 2.5161 1.1344 1.1344 1.0099 0.9428 0.9428 free energy = -0.286167154487E+03 energy without entropy= -0.286197537580E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) : 0.3209955E-01 (-0.2617253E-01) number of electron 337.9999997 magnetization augmentation part 48.6133437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2106 2.5124 1.1770 1.1770 0.9336 0.9336 0.8702 0.8702 free energy = -0.286135054933E+03 energy without entropy= -0.286172291053E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 9) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) :-0.1451705E-02 (-0.5880966E-02) number of electron 337.9999997 magnetization augmentation part 48.6113314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1937 2.5073 1.3516 1.3516 0.9656 0.9656 0.8925 0.7579 0.7579 free energy = -0.286136506638E+03 energy without entropy= -0.286171951961E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 10) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.6842455E-03 (-0.5445109E-03) number of electron 337.9999997 magnetization augmentation part 48.6074627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2203 2.5268 1.8516 1.2335 1.0443 1.0443 0.9642 0.8603 0.8603 0.5976 free energy = -0.286135822392E+03 energy without entropy= -0.286171530595E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 11) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) : 0.1670365E-03 (-0.2869153E-03) number of electron 337.9999997 magnetization augmentation part 48.6148973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2272 2.5466 2.1199 1.0647 1.0647 0.9299 0.9299 1.1370 1.0659 0.7067 0.7067 free energy = -0.286135655356E+03 energy without entropy= -0.286171230675E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 12) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) :-0.7256349E-04 (-0.7417480E-04) number of electron 337.9999997 magnetization augmentation part 48.6186524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2495 2.5530 2.3677 1.2673 1.2673 1.0540 1.0540 0.9106 0.9106 0.9224 0.7187 0.7187 free energy = -0.286135727919E+03 energy without entropy= -0.286171088721E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 13) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) :-0.3893025E-04 (-0.1456194E-04) number of electron 337.9999997 magnetization augmentation part 48.6184472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2826 2.6025 2.4224 1.8215 1.0679 1.0679 0.9493 0.9493 1.0684 0.9859 0.9859 0.7590 0.7113 free energy = -0.286135766849E+03 energy without entropy= -0.286171012062E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 14) --------------------------------------- eigenvalue-minimisations : 3306 total energy-change (2. order) :-0.1059129E-04 (-0.3967242E-05) number of electron 337.9999997 magnetization augmentation part 48.6174402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3425 3.1676 2.4924 2.0502 1.0695 1.0695 1.1748 1.1748 0.9305 0.9305 0.9871 0.9871 0.7095 0.7095 free energy = -0.286135777441E+03 energy without entropy= -0.286170930861E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 15) --------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.8628955E-05 (-0.2053219E-05) number of electron 337.9999997 magnetization augmentation part 48.6174402 magnetization free energy = -0.286135786070E+03 energy without entropy= -0.286170894453E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.7622 2 -57.6350 3 -60.2705 4 -59.0526 5 -58.3327 6 -60.9965 7 -59.4731 8 -59.2333 9 -58.2368 10 -58.5278 11 -58.9199 12 -58.7488 13 -58.9269 14 -59.6771 15 -58.7472 16 -58.9158 17 -57.5817 18 -58.4491 19 -81.4422 20 -81.9237 21 -80.4756 22 -80.7300 23 -81.5207 24 -80.8135 25 -81.5517 26 -82.8008 27 -81.1302 28 -81.1110 29 -81.6969 30 -81.4823 31 -83.2331 32 -83.0312 33 -82.4249 34 -81.9078 35 -81.3127 36 -81.0197 37 -81.8347 38 -80.3875 39 -82.3539 40 -82.1885 41 -81.1588 42 -83.1412 43 -79.9344 44 -82.8440 45 -81.9945 46 -84.8932 47 -82.2032 48 -81.4391 49 -81.8142 50 -81.6495 51 -80.7374 52 -81.2328 53 -81.2474 54 -82.3627 55 -76.8855 56 -78.2087 57 -39.9009 58 -37.6452 E-fermi : -1.9266 XC(G=0): -7.7062 alpha+bet : -5.8648 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8327 2.00000 2 -30.2560 2.00000 3 -30.0106 2.00000 4 -29.3122 2.00000 5 -29.2189 2.00000 6 -28.8512 2.00000 7 -28.7353 2.00000 8 -28.4803 2.00000 9 -28.1975 2.00000 10 -27.7964 2.00000 11 -27.6896 2.00000 12 -27.5542 2.00000 13 -27.4561 2.00000 14 -27.3102 2.00000 15 -27.2959 2.00000 16 -26.8951 2.00000 17 -26.8833 2.00000 18 -26.5533 2.00000 19 -26.3606 2.00000 20 -26.2803 2.00000 21 -26.1299 2.00000 22 -26.0722 2.00000 23 -26.0194 2.00000 24 -25.8906 2.00000 25 -25.7737 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0.00000 177 4.6274 0.00000 178 4.6618 0.00000 179 5.0111 0.00000 180 5.2504 0.00000 181 5.3699 0.00000 182 5.6050 0.00000 183 5.9259 0.00000 184 5.9666 0.00000 185 6.0180 0.00000 186 6.2972 0.00000 187 6.4325 0.00000 188 6.4442 0.00000 189 6.5530 0.00000 190 6.6202 0.00000 191 6.7136 0.00000 192 6.9390 0.00000 193 7.0045 0.00000 194 7.1097 0.00000 195 7.2537 0.00000 196 7.3178 0.00000 197 7.5210 0.00000 198 7.5357 0.00000 199 7.6696 0.00000 200 7.7232 0.00000 201 7.8752 0.00000 202 7.8892 0.00000 203 8.0093 0.00000 204 8.0943 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.8335 2.00000 2 -30.2554 2.00000 3 -30.0130 2.00000 4 -29.3090 2.00000 5 -29.2257 2.00000 6 -28.8513 2.00000 7 -28.7346 2.00000 8 -28.4818 2.00000 9 -28.1987 2.00000 10 -27.7964 2.00000 11 -27.6837 2.00000 12 -27.5500 2.00000 13 -27.4633 2.00000 14 -27.3281 2.00000 15 -27.2821 2.00000 16 -26.8962 2.00000 17 -26.8844 2.00000 18 -26.5543 2.00000 19 -26.3632 2.00000 20 -26.2768 2.00000 21 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0.711E+02 -.309E+02 0.556E+02 -.719E+02 -.868E-01 -.612E+01 0.125E+00 -.545E-03 0.742E-03 -.298E-03 ----------------------------------------------------------------------------------------------- 0.212E+02 0.748E+01 -.176E+02 0.430E-12 -.490E-12 0.284E-13 -.212E+02 -.751E+01 0.176E+02 -.480E-01 0.322E-01 -.111E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.20078 4.65831 7.05610 -1.119211 -0.301390 -1.612298 1.95932 5.59780 7.22426 1.488030 3.171947 2.414341 2.35666 5.06017 0.58078 0.754657 0.738539 0.257617 2.15164 4.63941 4.72298 3.378554 -5.931275 0.017970 3.20317 3.90644 5.64035 2.244449 1.178718 -0.576026 3.73297 1.60444 6.08781 2.409580 -0.224323 -0.316798 0.69683 3.33317 6.83861 -5.579104 1.842352 -0.245328 0.87326 4.02100 5.16657 -1.457971 -0.508968 -0.194695 7.31872 3.90244 8.32566 0.987103 -1.070543 1.586010 8.14775 2.92134 7.29437 -1.158743 0.617364 0.922120 8.03260 6.22359 7.47507 -1.975388 -2.746773 -0.894451 6.81422 5.36933 7.88200 6.727463 -0.296473 7.545045 7.32142 6.21097 4.96436 3.391306 -0.278791 -2.085392 8.41871 5.81261 6.06801 -14.613412 -2.337157 4.194980 8.89765 8.21742 4.78106 -1.049904 1.265618 -1.860405 7.36692 7.69345 4.90578 0.256130 0.248670 -0.616263 8.11514 1.14743 3.38784 1.854387 2.306734 0.110531 8.90026 0.69698 4.71884 0.501512 -2.087616 -5.093024 3.26033 3.58323 7.96901 0.867860 1.673509 -2.194727 4.10221 5.62901 7.08220 0.598788 -0.188421 0.276114 2.25148 6.95632 6.81143 0.053221 -2.161340 0.140089 1.66007 3.76538 0.61151 2.864271 2.221856 3.984158 2.21512 5.58120 1.80423 -0.579184 0.881135 -1.741709 3.75048 4.95189 0.39291 -1.024105 0.227818 2.383076 2.37890 4.32402 3.44999 -0.087689 -2.804459 -0.719612 2.45167 5.85377 4.73544 0.421468 5.826218 0.782348 4.46544 3.98775 5.04289 -0.817238 1.886877 0.254215 4.86247 1.87551 5.29873 -0.413411 -2.608512 1.509664 3.30364 0.29039 5.82049 0.507996 2.864919 0.626928 4.07642 1.69272 7.45103 -0.114547 -1.733228 -2.713186 1.15342 2.22741 6.87286 4.837950 -7.850872 0.578973 1.13576 4.04611 7.88098 -3.081247 -3.790333 -0.770100 0.46109 3.03160 4.42177 1.404436 -2.213690 -0.784733 -0.08246 4.85452 4.65148 -0.103200 -9.188845 -10.375385 6.18223 3.19853 8.68566 0.716245 0.451949 0.137878 8.17448 4.06920 0.38473 -1.510750 -0.873974 -0.046124 8.34431 1.77518 7.92262 -1.405176 -1.358478 1.160679 7.24438 2.79300 6.08186 -2.471811 -4.432681 2.526330 7.84500 7.46623 7.53082 -1.407556 5.321714 0.997592 -0.10305 6.00123 8.35286 1.195234 -0.676452 2.398971 6.22105 6.01499 8.95081 0.130929 -0.135496 0.246074 6.04393 5.16338 7.00971 -5.707007 -1.683688 -6.885699 7.72053 5.77723 3.48024 -1.306234 2.138413 1.436920 6.17245 5.71393 4.94216 -3.348399 -0.879929 0.308070 8.15502 4.25146 6.28961 -1.475062 12.913373 -1.747926 0.42242 6.02235 5.64814 12.579467 12.097703 2.307968 0.53150 8.04947 5.92827 0.523162 0.690973 0.052641 0.43361 7.66373 3.60756 -0.202173 0.360727 2.230477 6.69536 8.29139 5.92045 -0.538945 0.338392 0.036548 6.60146 7.91490 3.85693 -0.754671 -0.338901 -1.995742 8.79268 0.61234 2.27954 -1.095080 0.378894 0.750223 6.80449 0.89366 3.41956 -0.494423 0.653688 -0.601923 1.19166 1.09045 4.64558 -0.710199 -1.930939 -0.259787 8.32206 1.07319 5.79692 -0.097803 -0.287267 1.276216 1.92245 6.00479 8.68093 1.613590 -2.534910 0.561883 2.87711 2.60024 5.65863 -0.458007 -2.032034 -0.093456 1.00331 5.10808 6.81314 3.563528 3.395583 1.030864 8.15094 2.24536 3.35454 0.286333 -0.205926 -0.618723 ----------------------------------------------------------------------------------- total drift: -0.013693 0.001770 -0.000552 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -286.1357860697 eV energy without entropy= -286.1708944531 energy(sigma->0) = -286.14748886 d Force = 0.2227165E+03[ 0.874E+01, 0.437E+03] d Energy = 0.2049371E+03 0.178E+02 d Force = 0.1031140E+04[-0.281E+03, 0.234E+04] d Ewald = 0.1183563E+04-0.152E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1631034E+03 (-0.1672103E+04) number of electron 337.9999982 magnetization augmentation part 48.9555318 magnetization free energy = -0.123032352929E+03 energy without entropy= -0.123044308902E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- eigenvalue-minimisations : 3894 total energy-change (2. order) :-0.1666180E+03 (-0.1658097E+03) number of electron 337.9999981 magnetization augmentation part 51.3390488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6406 0.6406 free energy = -0.289650324115E+03 energy without entropy= -0.289661994392E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 3) --------------------------------------- eigenvalue-minimisations : 3810 total energy-change (2. order) : 0.1068594E+02 (-0.8334803E+01) number of electron 337.9999982 magnetization augmentation part 50.2561600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9910 0.9910 0.9910 free energy = -0.278964386132E+03 energy without entropy= -0.278976079457E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 4) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) : 0.5303995E+01 (-0.3766433E+01) number of electron 337.9999985 magnetization augmentation part 49.0628535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7695 0.9807 0.9807 0.3471 free energy = -0.273660391059E+03 energy without entropy= -0.273623743922E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 5) --------------------------------------- eigenvalue-minimisations : 3702 total energy-change (2. order) :-0.1757385E+00 (-0.2761766E+01) number of electron 337.9999983 magnetization augmentation part 49.3514073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6746 0.9992 0.9992 0.4198 0.2802 free energy = -0.273836129579E+03 energy without entropy= -0.273848208608E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 6) --------------------------------------- eigenvalue-minimisations : 3684 total energy-change (2. order) : 0.3745151E+00 (-0.1838529E+00) number of electron 337.9999982 magnetization augmentation part 49.3656255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8497 1.2713 1.2713 0.7103 0.7103 0.2852 free energy = -0.273461614460E+03 energy without entropy= -0.273487608499E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 7) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) : 0.1740172E+00 (-0.1325191E+00) number of electron 337.9999983 magnetization augmentation part 49.1314015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9866 2.2088 1.1207 0.9340 0.9340 0.3610 0.3610 free energy = -0.273287597245E+03 energy without entropy= -0.273210181452E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 8) --------------------------------------- eigenvalue-minimisations : 3657 total energy-change (2. order) : 0.1489630E-01 (-0.8854351E-01) number of electron 337.9999984 magnetization augmentation part 49.0543003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9872 2.3384 1.0442 1.0442 1.0243 0.6174 0.5226 0.3195 free energy = -0.273272700945E+03 energy without entropy= -0.273178160767E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 9) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) : 0.3200558E-01 (-0.3210871E+00) number of electron 337.9999983 magnetization augmentation part 49.2065992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9606 2.3525 0.9987 0.9987 1.0076 1.0076 0.3159 0.5020 0.5020 free energy = -0.273240695366E+03 energy without entropy= -0.273266955862E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 10) --------------------------------------- eigenvalue-minimisations : 3495 total energy-change (2. order) :-0.8511629E-02 (-0.1363966E-01) number of electron 337.9999983 magnetization augmentation part 49.2034956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9601 2.4221 1.1258 1.1258 0.8501 0.8501 0.7204 0.7204 0.3181 0.5077 free energy = -0.273249206995E+03 energy without entropy= -0.273279426322E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 11) --------------------------------------- eigenvalue-minimisations : 3621 total energy-change (2. order) : 0.2340052E-01 (-0.2751117E-02) number of electron 337.9999983 magnetization augmentation part 49.1969184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0276 2.4932 1.3011 1.3011 1.0366 1.0366 0.8699 0.8699 0.3172 0.5250 0.5250 free energy = -0.273225806480E+03 energy without entropy= -0.273271306265E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 12) --------------------------------------- eigenvalue-minimisations : 3846 total energy-change (2. order) : 0.4514504E-01 (-0.4303646E-02) number of electron 337.9999983 magnetization augmentation part 49.1800927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0492 2.5258 1.4340 1.4340 1.1033 1.1033 0.9110 0.8077 0.8077 0.3173 0.5486 0.5486 free energy = -0.273180661438E+03 energy without entropy= -0.273197958812E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 13) --------------------------------------- eigenvalue-minimisations : 3702 total energy-change (2. order) : 0.9064650E-03 (-0.1850539E-02) number of electron 337.9999983 magnetization augmentation part 49.1628548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0604 2.6010 1.5249 1.5249 1.1076 1.1076 0.9398 0.9398 0.9251 0.3173 0.5583 0.5583 0.6201 free energy = -0.273179754973E+03 energy without entropy= -0.273165611034E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 14) --------------------------------------- eigenvalue-minimisations : 3387 total energy-change (2. order) :-0.1125348E-02 (-0.3660853E-03) number of electron 337.9999983 magnetization augmentation part 49.1746836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0709 2.5857 1.6531 1.5339 1.1444 1.1444 1.0022 1.0022 0.9854 0.3173 0.5573 0.5573 0.7195 0.7195 free energy = -0.273180880321E+03 energy without entropy= -0.273179924083E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 15) --------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) : 0.2929524E-03 (-0.3490103E-03) number of electron 337.9999983 magnetization augmentation part 49.1627108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0912 2.4946 2.0986 1.2917 1.2917 1.3228 1.1014 1.1014 0.9412 0.8152 0.8152 0.3173 0.5603 0.5603 0.5645 free energy = -0.273180587369E+03 energy without entropy= -0.273161913214E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 16) --------------------------------------- eigenvalue-minimisations : 3522 total energy-change (2. order) :-0.1901809E-03 (-0.5453522E-03) number of electron 337.9999983 magnetization augmentation part 49.1787534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 3.0839 2.4992 1.5215 1.5215 1.1184 1.1184 0.9730 0.9730 0.9565 0.8010 0.8010 0.3173 0.5479 0.5479 0.4808 free energy = -0.273180777550E+03 energy without entropy= -0.273182974891E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 17) --------------------------------------- eigenvalue-minimisations : 3585 total energy-change (2. order) : 0.7852896E-03 (-0.1718629E-03) number of electron 337.9999983 magnetization augmentation part 49.1701022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1797 3.4403 2.4949 1.5718 1.5718 1.1357 1.1357 1.1262 1.1262 0.8754 0.8754 0.8960 0.3173 0.7425 0.5495 0.5495 0.4667 free energy = -0.273179992260E+03 energy without entropy= -0.273169381154E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 18) --------------------------------------- eigenvalue-minimisations : 3603 total energy-change (2. order) :-0.2229214E-03 (-0.2606622E-04) number of electron 337.9999983 magnetization augmentation part 49.1675484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1918 3.7008 2.5638 1.5707 1.5707 1.1119 1.1119 1.2872 1.2872 0.9087 0.9087 0.3173 0.8295 0.8295 0.6853 0.5474 0.5474 0.4831 free energy = -0.273180215182E+03 energy without entropy= -0.273166482901E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 19) --------------------------------------- eigenvalue-minimisations : 2757 total energy-change (2. order) : 0.9030842E-04 (-0.1627750E-04) number of electron 337.9999983 magnetization augmentation part 49.1701071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2337 3.9812 2.5405 1.5716 1.5716 1.5977 1.5977 1.1178 1.1178 0.9454 0.9454 0.9306 0.8419 0.8419 0.3173 0.7119 0.5479 0.5479 0.4809 free energy = -0.273180124873E+03 energy without entropy= -0.273170160876E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 20) --------------------------------------- eigenvalue-minimisations : 2478 total energy-change (2. order) :-0.3683735E-04 (-0.2439364E-05) number of electron 337.9999983 magnetization augmentation part 49.1707264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2591 4.2769 2.6090 1.7499 1.7499 1.5109 1.5109 1.1128 1.1128 1.0464 1.0464 0.9278 0.9278 0.3173 0.8131 0.8131 0.8216 0.5481 0.5481 0.4802 free energy = -0.273180161710E+03 energy without entropy= -0.273171090021E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 21) --------------------------------------- eigenvalue-minimisations : 2271 total energy-change (2. order) : 0.2773791E-05 (-0.9044358E-06) number of electron 337.9999983 magnetization augmentation part 49.1707264 magnetization free energy = -0.273180158937E+03 energy without entropy= -0.273170285955E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.2599 2 -57.3572 3 -60.4406 4 -58.7599 5 -58.2804 6 -60.5404 7 -59.9327 8 -59.6061 9 -60.1352 10 -59.3067 11 -59.8478 12 -59.6475 13 -58.5813 14 -61.2203 15 -58.0912 16 -58.2429 17 -57.7236 18 -57.8552 19 -82.0798 20 -81.5605 21 -81.1481 22 -80.8821 23 -81.9709 24 -81.1001 25 -83.0103 26 -79.6341 27 -82.3584 28 -82.0136 29 -81.2382 30 -81.8510 31 -80.0251 32 -85.0504 33 -82.8616 34 -81.9255 35 -82.8453 36 -83.6205 37 -82.8038 38 -80.5669 39 -80.8694 40 -83.2937 41 -83.8720 42 -79.5609 43 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-39.24851 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 75.3859474 142.9164645 76.3853387 -23.8646261 -3.1840758 -2.3960220 in kB 163.5128357 309.9871683 165.6805248 -51.7626007 -6.9062907 -5.1969945 external PRESSURE = 213.0601763 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.547E+00 -.794E+01 0.314E+00 -.644E-03 -.525E-03 -.544E-03 ----------------------------------------------------------------------------------------------- 0.559E+02 -.815E+02 0.378E+02 0.711E-13 -.711E-12 0.142E-13 -.559E+02 0.815E+02 -.378E+02 0.340E-02 0.115E-01 0.487E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.18623 4.66159 6.98978 -2.217500 1.752858 -2.550217 2.08012 5.77678 7.34061 -2.191128 -5.256209 0.938275 2.40310 5.10898 0.60904 1.884306 -5.094222 -1.659653 2.30041 4.39163 4.68049 -1.253990 5.748315 3.754843 3.31969 3.93424 5.60857 -5.075378 -1.631731 1.489250 3.84166 1.59320 6.07229 -4.804662 0.762689 -0.204096 0.52941 3.29960 6.86328 -4.123901 -9.236444 -9.501157 0.91971 3.94608 5.10985 -0.273751 2.620001 2.685859 7.35104 3.84217 8.42032 -1.533060 1.282785 -4.965401 8.09912 2.88404 7.38287 -2.690281 -0.346680 -4.428157 7.94469 6.12530 7.48071 0.107030 14.528397 9.662043 7.06130 5.35563 8.22031 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6.99459 -1.018185 2.331727 -1.116421 0.92814 3.74865 7.84223 5.170100 6.405296 10.376647 0.51248 3.01385 4.40568 7.506194 -29.335157 3.555125 0.08566 4.35625 4.10977 -8.808646 26.966965 -3.813600 6.24690 3.23802 8.68019 -2.827623 -1.662918 1.174355 8.08062 4.02103 0.35883 4.886247 -1.314024 8.090647 8.26961 1.74580 7.97690 -0.953893 -0.883265 1.516283 7.07996 2.67945 6.23336 1.697698 1.006952 2.747697 7.88020 7.58673 7.69436 -1.672490 -1.100846 -0.514426 -0.16592 5.99826 8.42759 4.414875 -1.244402 1.022548 6.24418 5.99309 8.93679 -0.674297 0.628085 2.972369 5.87452 5.04222 6.90054 3.920401 -0.216872 2.151611 7.55331 5.95440 3.43920 3.266527 -1.041053 1.131895 6.08490 5.73453 4.77627 -0.552442 0.300928 1.188655 7.90845 4.83684 6.32080 7.484184 -52.052332 -1.168893 0.75085 6.42685 5.70463 -3.398760 -5.590643 -1.573134 0.50352 8.23592 5.90583 -0.019525 2.120044 0.439879 0.41245 7.69015 3.73499 2.165658 -2.604164 -2.988990 6.59522 8.35483 5.76572 -0.127631 0.025803 2.138838 6.58094 7.77764 3.82455 -2.131493 3.165904 -4.589162 8.72732 0.64385 2.33857 0.886254 -0.815181 -3.192082 6.82979 1.04455 3.36826 -1.040517 -0.769933 0.215251 1.13165 0.95320 4.62941 3.580843 0.380756 -1.747008 8.38994 0.94417 5.78476 -1.176675 1.640809 -1.436894 2.10644 5.89057 8.73807 -4.145956 2.441163 -4.426862 3.02096 2.53766 5.58081 -3.803848 2.528320 0.221270 1.17632 5.31207 6.82722 1.171886 2.363659 1.668436 8.15797 2.23434 3.32070 1.048996 3.976270 -0.428245 ----------------------------------------------------------------------------------- total drift: 0.001218 -0.008893 0.010493 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -273.1801589367 eV energy without entropy= -273.1702859549 energy(sigma->0) = -273.17686794 d Force =-0.4190630E+01[-0.771E+02, 0.687E+02] d Energy =-0.1295563E+02 0.876E+01 d Force = 0.1281477E+04[ 0.512E+03, 0.205E+04] d Ewald = 0.1211947E+04 0.695E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 12.955627 1 .order 4.190630 -68.671584 77.052844 (g-gl).g = 0.959E+02 g.g = 0.822E+02 gl.gl = 0.378E+03 g(Force) = 0.822E+02 g(Stress)= 0.000E+00 ortho =-0.137E+02 gamma = 0.25400 trial = 0.87279 opt step = 0.33666 (harmonic = 0.41130) maximal distance =0.22580110 next E = -298.877189 (d E = -12.74140) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2695072E+02 (-0.7550601E+03) number of electron 338.0000009 magnetization augmentation part 48.4254518 magnetization free energy = -0.246229443666E+03 energy without entropy= -0.246241135329E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) :-0.5381633E+02 (-0.6127324E+02) number of electron 338.0000007 magnetization augmentation part 49.7423825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6281 0.6281 free energy = -0.300045774877E+03 energy without entropy= -0.300069351718E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) : 0.2452676E+01 (-0.1612570E+01) number of electron 338.0000006 magnetization augmentation part 49.0868740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0310 1.0310 1.0310 free energy = -0.297593099115E+03 energy without entropy= -0.297617239766E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 4) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) : 0.1004240E+01 (-0.7228754E+00) number of electron 338.0000007 magnetization augmentation part 48.7172511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0097 1.1776 1.1776 0.6738 free energy = -0.296588859404E+03 energy without entropy= -0.296614411700E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 5) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) :-0.2553666E-01 (-0.7912742E-01) number of electron 338.0000007 magnetization augmentation part 48.7178043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3237 2.2225 1.0093 1.0093 1.0539 free energy = -0.296614396068E+03 energy without entropy= -0.296639975764E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 6) --------------------------------------- eigenvalue-minimisations : 3702 total energy-change (2. order) : 0.1588132E-01 (-0.3126015E-01) number of electron 338.0000007 magnetization augmentation part 48.6213360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2549 2.3660 1.0952 0.8914 0.9608 0.9608 free energy = -0.296598514747E+03 energy without entropy= -0.296625037509E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 7) --------------------------------------- eigenvalue-minimisations : 3909 total energy-change (2. order) : 0.4105434E-03 (-0.6165936E-02) number of electron 338.0000007 magnetization augmentation part 48.6423773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2389 2.3862 1.3766 0.9914 0.9914 0.9596 0.7283 free energy = -0.296598104203E+03 energy without entropy= -0.296624022899E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 8) --------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1969161E-02 (-0.1215041E-02) number of electron 338.0000007 magnetization augmentation part 48.6543670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2451 2.4841 0.9597 0.9597 1.2272 1.2272 1.0569 0.8009 free energy = -0.296596135042E+03 energy without entropy= -0.296622085444E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 9) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) : 0.5190427E-03 (-0.2656453E-03) number of electron 338.0000007 magnetization augmentation part 48.6466109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2906 2.6014 1.9280 1.0019 1.0019 1.1530 0.8162 0.9113 0.9113 free energy = -0.296595615999E+03 energy without entropy= -0.296621658110E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 10) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) : 0.2657079E-03 (-0.5959907E-04) number of electron 338.0000007 magnetization augmentation part 48.6474484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3131 2.6791 2.1514 1.2927 1.0311 1.0311 0.9506 0.9506 0.9325 0.7991 free energy = -0.296595350291E+03 energy without entropy= -0.296621334563E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 11) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) :-0.5692812E-04 (-0.5865421E-04) number of electron 338.0000007 magnetization augmentation part 48.6487271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3214 2.8571 2.3546 1.0133 1.0133 1.2912 1.1632 0.9235 0.9235 0.8373 0.8373 free energy = -0.296595407219E+03 energy without entropy= -0.296621365744E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 12) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) :-0.5145885E-04 (-0.1696168E-04) number of electron 338.0000007 magnetization augmentation part 48.6493880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4064 3.1984 2.5605 1.8881 1.0842 1.0842 0.9712 0.9712 1.0885 0.8661 0.8788 0.8788 free energy = -0.296595458678E+03 energy without entropy= -0.296621413887E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 13) --------------------------------------- eigenvalue-minimisations : 3378 total energy-change (2. order) :-0.2921710E-04 (-0.3925913E-05) number of electron 338.0000007 magnetization augmentation part 48.6488696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4712 4.0832 2.5864 1.9079 1.3809 1.0710 1.0710 0.9906 0.9906 0.9791 0.8708 0.8615 0.8615 free energy = -0.296595487895E+03 energy without entropy= -0.296621450914E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 14) --------------------------------------- eigenvalue-minimisations : 2352 total energy-change (2. order) :-0.9693369E-05 (-0.1009847E-05) number of electron 338.0000007 magnetization augmentation part 48.6488696 magnetization free energy = -0.296595497589E+03 energy without entropy= -0.296621460285E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 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0.523E+03 0.327E+03 0.123E+02 -.447E+02 -.410E+01 0.121E-03 0.688E-03 -.150E-02 -.430E+02 0.235E+03 0.226E+03 0.496E+01 -.247E+03 -.244E+03 0.363E+02 0.116E+02 0.187E+02 -.687E-03 -.521E-03 -.147E-02 -.752E+00 -.810E+01 -.518E+01 -.791E+00 0.870E+01 0.448E+01 0.430E+01 0.231E+01 0.210E+01 0.154E-03 -.467E-04 -.145E-03 0.314E+02 -.538E+02 0.684E+02 -.308E+02 0.617E+02 -.691E+02 0.969E-01 -.678E+01 0.170E+00 0.319E-03 0.359E-03 0.266E-03 ----------------------------------------------------------------------------------------------- 0.137E+02 -.133E+02 0.156E+02 -.238E-12 -.167E-11 -.526E-12 -.137E+02 0.133E+02 -.155E+02 0.197E-01 0.104E-02 -.342E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.19517 4.65957 7.03052 -1.425314 0.262909 -1.685435 2.00592 5.66684 7.26914 0.350109 0.321514 2.029263 2.37457 5.07900 0.59168 0.973308 -0.908317 -0.151167 2.20902 4.54383 4.70659 2.570377 0.800451 1.378532 3.24811 3.91717 5.62809 0.139298 0.119857 -0.337197 3.77490 1.60010 6.08182 0.557014 -0.112181 -0.396894 0.63225 3.32022 6.84813 -3.142283 -4.754968 -2.448345 0.89117 3.99210 5.14469 -1.337170 -0.053086 0.701021 7.33119 3.87919 8.36217 0.423241 -0.013562 -0.122039 8.12900 2.90695 7.32851 -1.490694 -0.180143 -1.467868 7.99869 6.18568 7.47724 -1.880567 4.157896 2.958580 6.90953 5.36405 8.01249 -3.791348 -2.436115 -1.712216 7.34553 6.22308 4.92735 -0.198763 -0.583347 -2.324546 8.17117 5.81029 6.13370 3.431527 -1.312583 -4.869362 8.88835 8.23980 4.75149 -1.291219 0.118330 -0.551762 7.35808 7.70049 4.89196 0.740207 0.532878 -0.560414 8.13958 1.18150 3.38048 0.940271 1.053028 0.532381 8.91534 0.66151 4.64073 -1.128384 0.038475 -1.960153 3.26810 3.59414 7.88709 0.806139 1.262183 -0.135750 4.08142 5.62018 7.09049 1.622198 0.500830 0.250839 2.29818 6.97227 6.91909 0.002575 -1.052721 -0.752685 1.72027 3.80835 0.71093 1.776552 1.246755 1.265532 2.20516 5.59844 1.74430 -1.240416 2.397357 2.288832 3.72917 4.98688 0.47095 1.039173 -1.011341 1.059042 2.37611 4.26928 3.46227 0.375986 -2.918231 -2.526267 2.49937 5.89678 4.66319 -0.302367 0.403662 1.067632 4.43903 4.02712 5.05035 1.615688 1.527784 -0.520428 4.84496 1.81911 5.33423 2.365129 -1.543330 -0.199634 3.31820 0.35451 5.83519 -0.335256 0.512760 -0.019196 4.07289 1.65723 7.38813 0.506351 -0.955477 -0.066667 1.18396 2.09573 6.91982 0.830440 -0.429774 -0.294577 1.05567 3.93137 7.86604 -0.549669 0.030313 2.155489 0.48091 3.02475 4.41557 2.950751 -9.277979 -0.906016 -0.01761 4.66232 4.44252 -2.057918 6.607765 -0.969538 6.20717 3.21376 8.68355 -0.271937 -0.190897 0.486454 8.13827 4.05062 0.37474 0.183892 -1.028151 2.025066 8.31550 1.76385 7.94356 -1.308073 -0.777003 1.172472 7.18096 2.74920 6.14030 0.201745 -0.945632 2.956488 7.85858 7.51271 7.59390 -1.432307 1.612655 0.204191 -0.12730 6.00008 8.38169 2.312024 -0.975797 1.330349 6.22997 6.00654 8.94540 0.108137 0.076473 1.290459 5.97858 5.11664 6.96760 2.460933 -0.092166 1.503035 7.65603 5.84557 3.46441 0.418588 1.127997 2.042592 6.13868 5.72187 4.87817 -1.443007 -0.033866 0.699026 8.05991 4.47726 6.30164 -0.148984 4.278197 -2.396607 0.54911 6.17838 5.66993 -4.654811 -0.898070 0.539690 0.52071 8.12139 5.91962 0.471227 1.412909 0.260267 0.42545 7.67392 3.65672 0.418128 -0.400502 0.612462 6.65673 8.31586 5.86077 -0.306835 0.075967 0.995750 6.59354 7.86195 3.84444 -1.167779 0.948771 -3.060659 8.76747 0.62449 2.30231 -0.392827 0.014207 -0.529039 6.81425 0.95186 3.39977 -0.782284 -0.164284 -0.244419 1.16851 1.03750 4.63934 0.666312 -1.243281 -0.838617 8.34825 1.02342 5.79223 -0.130412 0.142256 -0.119705 1.99342 5.96073 8.70297 -0.656864 -1.047699 -0.677076 2.93259 2.57610 5.62862 -1.758646 -0.279883 0.170490 1.07005 5.18677 6.81857 2.756007 2.907884 1.398225 8.15365 2.24111 3.34149 0.612807 1.128323 -0.529883 ----------------------------------------------------------------------------------- total drift: -0.003295 0.003994 -0.004097 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -296.5954975888 eV energy without entropy= -296.6214602852 energy(sigma->0) = -296.60415182 d Force = 0.2448564E+02[ 0.164E+01, 0.473E+02] d Energy = 0.2341534E+02 0.107E+01 d Force =-0.5733982E+03[-0.832E+03,-0.315E+03] d Ewald =-0.5616337E+03-0.118E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2762017E+02 (-0.4881780E+03) number of electron 337.9999988 magnetization augmentation part 48.5533861 magnetization free energy = -0.268975314348E+03 energy without entropy= -0.268987045194E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- eigenvalue-minimisations : 3843 total energy-change (2. order) :-0.2928712E+02 (-0.3332374E+02) number of electron 337.9999990 magnetization augmentation part 49.3831735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6747 0.6747 free energy = -0.298262432690E+03 energy without entropy= -0.298274232294E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 3) --------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) : 0.2084565E+01 (-0.9277886E+00) number of electron 337.9999990 magnetization augmentation part 48.8310518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0579 1.0579 1.0579 free energy = -0.296177867433E+03 energy without entropy= -0.296189661942E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 4) --------------------------------------- eigenvalue-minimisations : 3684 total energy-change (2. order) : 0.3464177E+00 (-0.3746880E+00) number of electron 337.9999990 magnetization augmentation part 48.5420502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0534 1.1588 1.1588 0.8425 free energy = -0.295831449691E+03 energy without entropy= -0.295843294654E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 5) --------------------------------------- eigenvalue-minimisations : 3990 total energy-change (2. order) : 0.7836176E-02 (-0.3317008E-01) number of electron 337.9999990 magnetization augmentation part 48.5637410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2835 2.2610 0.9280 0.9280 1.0169 free energy = -0.295823613515E+03 energy without entropy= -0.295835395463E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 6) --------------------------------------- eigenvalue-minimisations : 3828 total energy-change (2. order) :-0.9324898E-02 (-0.1069865E-01) number of electron 337.9999990 magnetization augmentation part 48.5352899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2787 2.3844 1.2228 0.9720 0.9070 0.9070 free energy = -0.295832938413E+03 energy without entropy= -0.295844715755E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 7) --------------------------------------- eigenvalue-minimisations : 3702 total energy-change (2. order) :-0.8067836E-03 (-0.1817177E-02) number of electron 337.9999990 magnetization augmentation part 48.5455606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2298 2.4495 0.9398 0.9398 1.2475 1.0264 0.7760 free energy = -0.295833745196E+03 energy without entropy= -0.295845523598E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 8) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) : 0.3119584E-03 (-0.3337650E-03) number of electron 337.9999990 magnetization augmentation part 48.5408277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 2.5235 1.6012 1.1330 0.9427 0.9427 0.9428 0.9428 free energy = -0.295833433238E+03 energy without entropy= -0.295845211797E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 9) --------------------------------------- eigenvalue-minimisations : 3675 total energy-change (2. order) : 0.2130309E-04 (-0.7515897E-04) number of electron 337.9999990 magnetization augmentation part 48.5392768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3010 2.6145 2.1078 0.9706 0.9706 1.0919 0.9142 0.8694 0.8694 free energy = -0.295833411935E+03 energy without entropy= -0.295845190264E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 10) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) :-0.5360844E-04 (-0.1478447E-04) number of electron 337.9999990 magnetization augmentation part 48.5397389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3176 2.6312 2.2019 1.1759 1.0417 1.0417 0.9467 0.9467 0.9364 0.9364 free energy = -0.295833465543E+03 energy without entropy= -0.295845244389E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 11) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) :-0.9524932E-04 (-0.1194074E-04) number of electron 337.9999990 magnetization augmentation part 48.5408976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3434 2.6209 2.3254 1.5783 1.0210 0.9949 0.9949 0.9871 0.9871 0.9622 0.9622 free energy = -0.295833560792E+03 energy without entropy= -0.295845340311E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 12) --------------------------------------- eigenvalue-minimisations : 3387 total energy-change (2. order) :-0.6535877E-04 (-0.3501287E-05) number of electron 337.9999990 magnetization augmentation part 48.5406143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3812 2.8594 2.4407 1.8683 1.0872 1.0872 0.9421 0.9421 1.0571 1.0571 0.9257 0.9257 free energy = -0.295833626151E+03 energy without entropy= -0.295845405880E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 13) --------------------------------------- eigenvalue-minimisations : 2415 total energy-change (2. order) :-0.3498303E-04 (-0.1566069E-05) number of electron 337.9999990 magnetization augmentation part 48.5405319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4420 3.4772 2.5894 2.0303 1.2401 1.1418 1.1418 0.9792 0.9792 0.9328 0.9328 0.9296 0.9296 free energy = -0.295833661134E+03 energy without entropy= -0.295845440844E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 14) --------------------------------------- eigenvalue-minimisations : 2343 total energy-change (2. order) :-0.1768062E-04 (-0.4880187E-06) number of electron 337.9999990 magnetization augmentation part 48.5405028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4933 4.0619 2.6175 2.0380 1.6444 1.0626 1.0626 1.1180 1.1180 0.9319 0.9319 0.9440 0.9411 0.9411 free energy = -0.295833678815E+03 energy without entropy= -0.295845458527E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 15) --------------------------------------- eigenvalue-minimisations : 2271 total energy-change (2. order) :-0.6235321E-05 (-0.2689699E-06) number of electron 337.9999990 magnetization augmentation part 48.5405028 magnetization free energy = -0.295833685050E+03 energy without entropy= -0.295845464787E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4388 2 -57.3912 3 -60.3908 4 -59.1218 5 -58.7240 6 -60.8420 7 -59.7658 8 -59.4899 9 -59.2534 10 -59.4857 11 -58.6682 12 -58.9649 13 -58.5646 14 -60.3956 15 -58.6906 16 -58.5535 17 -57.7934 18 -58.3528 19 -81.8081 20 -81.0688 21 -80.9009 22 -81.4468 23 -80.3940 24 -81.2437 25 -81.3142 26 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7255.99322 -34.74136 -20.17281 -32.20745 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 22.0321443 66.9648588 -1.8444777 -7.6028019 -16.0206317 -4.4477391 in kB 47.7879302 145.2474145 -4.0006896 -16.4905494 -34.7489022 -9.6471884 external PRESSURE = 63.0115517 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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0.691E+02 -.679E+02 0.250E+00 -.727E+01 0.554E+00 0.319E-04 -.952E-05 -.230E-04 ----------------------------------------------------------------------------------------------- 0.275E+02 -.833E+02 0.266E+02 0.242E-12 -.568E-12 -.966E-12 -.275E+02 0.833E+02 -.266E+02 -.559E-02 0.193E-02 0.344E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.13861 4.67017 6.95042 2.157792 1.871718 1.472863 2.05136 5.72688 7.37540 0.899036 -2.230074 -1.522700 2.42302 5.05859 0.59371 0.369049 1.489541 3.601154 2.34399 4.50671 4.74606 -4.311674 2.590673 -5.356936 3.28462 3.92907 5.60708 1.175098 -1.465365 0.271518 3.82472 1.59294 6.06298 -0.491039 0.302129 -0.671821 0.47114 3.13557 6.76434 2.497960 0.195925 2.446148 0.85429 3.96998 5.15531 -1.155291 -2.814888 -3.823366 7.35552 3.86247 8.38314 0.073542 0.405750 0.889399 8.06085 2.89026 7.29812 -0.793280 -1.557115 0.080698 7.90557 6.31279 7.58803 1.741639 -0.498548 -0.904704 6.83600 5.27039 8.04030 1.033976 2.460740 -0.932707 7.35501 6.20998 4.81568 -2.820914 2.586888 -0.697756 8.12520 5.76019 5.99969 5.832541 40.179841 -6.001966 8.83418 8.25978 4.71047 0.101641 -0.513756 1.135275 7.37926 7.72509 4.86162 -3.174741 0.140111 -1.332081 8.19137 1.24416 3.39500 -3.023580 -0.738558 -2.584656 8.88419 0.63818 4.51384 1.021503 1.209622 3.598277 3.30330 3.64836 7.82493 0.356746 0.336185 0.363691 4.12683 5.63252 7.10554 -0.158928 -0.750489 -0.608254 2.33085 6.94451 6.96640 0.618908 1.965398 -1.214086 1.82787 3.88437 0.82703 0.419468 -1.014972 -0.185041 2.15240 5.69900 1.78702 -0.232120 1.460821 -0.552327 3.75269 4.97394 0.56452 1.426675 -0.752349 0.707660 2.38805 4.12332 3.37754 0.627164 -0.408735 2.818941 2.52149 5.94169 4.65221 -0.136767 -2.893827 0.458256 4.48027 4.11102 5.03632 1.265001 0.006478 0.086069 4.92009 1.72277 5.35163 1.841658 -0.057500 -0.725345 3.31597 0.41818 5.84473 -1.277377 -2.038759 -1.045912 4.08914 1.59718 7.34179 0.961309 0.365055 1.989034 1.23594 1.98799 6.94170 -2.087980 1.315758 -0.737241 0.97950 3.85243 7.93522 -2.057954 -1.731126 -2.850830 0.60372 2.67731 4.37777 0.921020 8.328263 1.984112 -0.04837 4.77227 4.26093 3.481181 -4.184372 1.716262 6.21453 3.21734 8.70004 -0.571997 -0.965860 0.442408 8.11980 3.99968 0.44256 -0.023590 -0.905686 0.854820 8.24708 1.72724 8.00147 -0.985644 0.405441 0.452446 7.14416 2.68371 6.29026 -0.244196 0.793663 1.063855 7.81515 7.60470 7.64546 -1.038129 1.086820 1.708933 -0.05883 5.96325 8.45094 -2.501888 1.278393 -1.450168 6.24019 6.00347 8.98929 -1.226519 -0.816149 1.713934 6.02388 5.08063 6.99373 0.319231 -0.738764 0.575065 7.62649 5.93491 3.52880 0.415885 0.212381 -1.478083 6.06183 5.72617 4.85934 0.372470 0.656264 0.637386 7.98805 4.79281 6.22152 -3.566196 -42.598994 7.052691 0.46558 6.25407 5.70506 -2.164771 -2.222484 -0.104182 0.53058 8.22375 5.92319 -0.529849 0.689528 -0.888258 0.43520 7.66624 3.71363 0.650433 -1.062821 -0.636104 6.61845 8.33574 5.85590 0.763469 -0.844380 -0.973235 6.54489 7.86005 3.72269 0.776883 1.042767 0.301808 8.73537 0.63350 2.29866 0.030266 0.248875 -0.626265 6.79216 0.98640 3.37694 1.156067 0.626111 0.237536 1.17697 0.95465 4.60402 0.704841 -4.456575 -1.236002 8.36170 0.99395 5.78453 -0.255827 0.583581 -1.963746 2.01868 5.89130 8.69334 0.063158 -0.200011 2.211987 2.90636 2.54892 5.61397 1.339196 1.236127 0.021247 1.21840 5.34906 6.87400 -1.048540 0.597832 0.620821 8.17817 2.27981 3.31281 0.463985 1.793476 -0.410524 ----------------------------------------------------------------------------------- total drift: -0.005315 0.000495 0.004218 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -295.8336850502 eV energy without entropy= -295.8454647873 energy(sigma->0) = -295.83761163 d Force =-0.1777026E+01[-0.222E+02, 0.187E+02] d Energy =-0.7618125E+00-0.102E+01 d Force = 0.9685050E+03[ 0.797E+03, 0.114E+04] d Ewald = 0.9706213E+03-0.212E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 0.761813 1 .order 1.777026 -18.652165 22.206216 (g-gl).g = 0.252E+02 g.g = 0.253E+02 gl.gl = 0.822E+02 g(Force) = 0.253E+02 g(Stress)= 0.000E+00 ortho =-0.306E+01 gamma = 0.30682 trial = 0.76556 opt step = 0.37801 (harmonic = 0.34949) maximal distance =0.15580788 next E = -301.322680 (d E = -4.72718) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.9265775E+00 (-0.1301366E+03) number of electron 338.0000012 magnetization augmentation part 48.6157074 magnetization free energy = -0.296760256363E+03 energy without entropy= -0.296772102923E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 2) --------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) :-0.4647607E+01 (-0.5290691E+01) number of electron 338.0000011 magnetization augmentation part 48.7239872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7252 0.7252 free energy = -0.301407863838E+03 energy without entropy= -0.301419795414E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 3) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) : 0.1966438E+00 (-0.8923926E-01) number of electron 338.0000011 magnetization augmentation part 48.6097220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3098 1.1187 1.5009 free energy = -0.301211220029E+03 energy without entropy= -0.301223166345E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 4) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) : 0.6009524E-01 (-0.7074544E-01) number of electron 338.0000011 magnetization augmentation part 48.5640232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2486 2.1076 0.8191 0.8191 free energy = -0.301151124790E+03 energy without entropy= -0.301163061356E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 5) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) :-0.1041711E-01 (-0.1680530E-01) number of electron 338.0000011 magnetization augmentation part 48.5507531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3006 2.2927 1.0030 1.0030 0.9040 free energy = -0.301161541898E+03 energy without entropy= -0.301173484763E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 6) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.9944090E-02 (-0.5767753E-02) number of electron 338.0000011 magnetization augmentation part 48.5510113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3127 2.3744 1.1916 1.0242 0.9868 0.9868 free energy = -0.301151597808E+03 energy without entropy= -0.301163544265E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 7) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) :-0.1966936E-03 (-0.1123417E-02) number of electron 338.0000011 magnetization augmentation part 48.5619397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 2.4251 1.0769 1.0769 1.1309 1.1309 0.8933 free energy = -0.301151794502E+03 energy without entropy= -0.301163741501E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 8) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) : 0.1902949E-03 (-0.1291430E-03) number of electron 338.0000011 magnetization augmentation part 48.5592851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3108 2.5026 1.3075 1.3075 1.0671 1.0671 0.9618 0.9618 free energy = -0.301151604207E+03 energy without entropy= -0.301163549852E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 9) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) : 0.1669796E-04 (-0.2976982E-04) number of electron 338.0000011 magnetization augmentation part 48.5596950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3265 2.5408 1.8969 1.0708 1.0708 1.2230 0.9500 0.9298 0.9298 free energy = -0.301151587509E+03 energy without entropy= -0.301163532566E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 10) --------------------------------------- eigenvalue-minimisations : 2703 total energy-change (2. order) : 0.1995924E-04 (-0.2507140E-05) number of electron 338.0000011 magnetization augmentation part 48.5596570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3697 2.6589 2.2668 1.0943 1.0943 1.1399 1.1399 0.9700 0.9817 0.9817 free energy = -0.301151567550E+03 energy without entropy= -0.301163513001E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 11) --------------------------------------- eigenvalue-minimisations : 3405 total energy-change (2. order) : 0.1909888E-05 (-0.4260550E-05) number of electron 338.0000011 magnetization augmentation part 48.5596570 magnetization free energy = -0.301151565640E+03 energy without entropy= -0.301163511295E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4780 2 -57.4187 3 -60.3295 4 -58.9112 5 -58.4987 6 -60.7852 7 -59.5443 8 -59.3349 9 -59.1497 10 -59.1540 11 -59.1787 12 -58.9317 13 -58.8374 14 -59.8092 15 -58.5859 16 -58.6609 17 -57.6683 18 -58.2171 19 -81.7149 20 -81.3786 21 -80.8362 22 -81.1042 23 -81.0322 24 -81.0835 25 -81.6515 26 -81.4274 27 -81.7160 28 -81.5485 29 -81.5955 30 -81.7015 31 -81.8782 32 -82.6237 33 -81.6924 34 -81.7239 35 -81.9995 36 -81.9677 37 -82.0977 38 -81.1359 39 -82.1182 40 -82.1650 41 -82.1669 42 -81.5792 43 -80.9527 44 -81.7135 45 -84.9625 46 -81.5476 47 -81.1534 48 -81.7033 49 -81.5941 50 -81.1380 51 -81.1395 52 -80.8318 53 -81.1915 54 -81.2671 55 -77.3547 56 -77.6534 57 -38.8417 58 -38.3990 E-fermi : -1.8305 XC(G=0): -7.7360 alpha+bet : -5.8648 k-point 1 : 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0.550224 1.466707 -0.453947 ----------------------------------------------------------------------------------- total drift: -0.004894 0.009762 0.006464 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -301.1515656397 eV energy without entropy= -301.1635112946 energy(sigma->0) = -301.15554752 d Force = 0.5632082E+01[ 0.228E-01, 0.112E+02] d Energy = 0.5317881E+01 0.314E+00 d Force =-0.4483335E+03[-0.493E+03,-0.404E+03] d Ewald =-0.4487090E+03 0.375E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1176200E+02 (-0.3084014E+03) number of electron 337.9999995 magnetization augmentation part 48.6165651 magnetization free energy = -0.289389568071E+03 energy without entropy= -0.289439809302E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.1344662E+02 (-0.1518286E+02) number of electron 337.9999995 magnetization augmentation part 49.0533386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7019 0.7019 free energy = -0.302836183611E+03 energy without entropy= -0.302868561032E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.4713894E+00 (-0.2634124E+00) number of electron 337.9999995 magnetization augmentation part 48.7327851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1910 1.1910 1.1910 free energy = -0.302364794186E+03 energy without entropy= -0.302399152984E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 4) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.1363510E+00 (-0.1289206E+00) number of electron 337.9999995 magnetization augmentation part 48.5558699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1911 1.8147 1.0019 0.7568 free energy = -0.302228443166E+03 energy without entropy= -0.302261503559E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 5) --------------------------------------- eigenvalue-minimisations : 3927 total energy-change (2. order) : 0.5968799E-02 (-0.2086750E-01) number of electron 337.9999995 magnetization augmentation part 48.5651766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3105 2.3377 0.9810 0.9810 0.9423 free energy = -0.302222474367E+03 energy without entropy= -0.302251730046E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 6) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.2386108E-02 (-0.9002368E-02) number of electron 337.9999995 magnetization augmentation part 48.5669136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2490 2.4638 1.0304 1.0304 0.8601 0.8601 free energy = -0.302220088259E+03 energy without entropy= -0.302249242858E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 7) --------------------------------------- eigenvalue-minimisations : 3891 total energy-change (2. order) : 0.7340583E-03 (-0.2004407E-02) number of electron 337.9999995 magnetization augmentation part 48.5723267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2409 2.4585 1.0186 1.0186 1.2388 1.0385 0.6726 free energy = -0.302219354201E+03 energy without entropy= -0.302247233216E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 8) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) : 0.1034692E-02 (-0.2949436E-03) number of electron 337.9999995 magnetization augmentation part 48.5749362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2631 2.5296 1.7420 1.1075 0.9415 0.9415 0.8874 0.6920 free energy = -0.302218319509E+03 energy without entropy= -0.302246081217E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 9) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) : 0.3507758E-03 (-0.1326824E-03) number of electron 337.9999995 magnetization augmentation part 48.5727099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 2.6512 2.0659 0.9981 0.9981 1.1423 0.8848 0.8848 0.6887 free energy = -0.302217968733E+03 energy without entropy= -0.302245541159E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 10) --------------------------------------- eigenvalue-minimisations : 3918 total energy-change (2. order) : 0.1975707E-03 (-0.4777292E-04) number of electron 337.9999995 magnetization augmentation part 48.5728456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2930 2.7084 2.2728 1.0631 1.0631 1.1649 0.9593 0.8550 0.8550 0.6956 free energy = -0.302217771162E+03 energy without entropy= -0.302245136854E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 11) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) :-0.1412190E-04 (-0.3116060E-04) number of electron 337.9999995 magnetization augmentation part 48.5737834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3855 3.0911 2.4587 1.6313 1.0634 1.0634 1.1889 0.9371 0.8646 0.8646 0.6923 free energy = -0.302217785284E+03 energy without entropy= -0.302245062143E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 12) --------------------------------------- eigenvalue-minimisations : 3702 total energy-change (2. order) :-0.2346387E-05 (-0.6999010E-05) number of electron 337.9999995 magnetization augmentation part 48.5737834 magnetization free energy = -0.302217787630E+03 energy without entropy= -0.302245010414E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4455 2 -57.4445 3 -60.5264 4 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0.200E+03 0.198E+03 0.248E+02 -.213E+03 -.212E+03 0.421E+02 0.131E+02 0.145E+02 0.229E-04 -.340E-02 -.510E-02 0.133E+02 -.388E+01 0.452E+01 -.235E+02 0.525E+00 -.940E+01 0.674E+01 0.246E+01 0.411E+01 0.215E-03 0.542E-03 0.514E-04 0.305E+02 -.562E+02 0.652E+02 -.300E+02 0.626E+02 -.660E+02 -.130E+00 -.635E+01 0.388E+00 -.292E-03 -.871E-03 0.410E-03 ----------------------------------------------------------------------------------------------- 0.439E+02 -.541E+02 -.207E+02 0.554E-12 0.121E-12 0.131E-11 -.439E+02 0.541E+02 0.209E+02 -.800E-02 0.761E-01 -.165E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.15125 4.71145 6.94446 2.319289 -0.143957 1.200385 2.06906 5.69361 7.39291 2.818630 0.403105 -0.729335 2.44366 5.06535 0.65982 0.695685 1.762651 1.685234 2.31995 4.55339 4.67822 -1.849139 -1.834257 -0.902132 3.29927 3.91198 5.59887 -0.366765 1.155676 -1.368316 3.82465 1.59460 6.04619 0.561030 -0.477922 0.148263 0.46313 3.08027 6.79054 0.651136 1.701663 1.092933 0.79372 3.90137 5.07350 1.313407 -0.432246 -0.373828 7.36347 3.86981 8.39464 0.071004 -0.269832 1.202401 8.01778 2.86159 7.26048 2.714762 0.266618 4.486985 7.90908 6.36590 7.59868 0.633345 -3.247659 -1.616604 6.79028 5.27260 7.99153 5.915320 3.028174 4.402335 7.30471 6.23377 4.74803 -1.970819 2.054872 4.431662 8.22841 6.08541 5.94833 -7.923889 -6.226345 4.517874 8.81424 8.25057 4.72115 0.477906 0.862279 -0.638416 7.33399 7.73828 4.82135 -2.685138 0.663550 -1.207488 8.15650 1.24466 3.36597 -0.870271 1.242079 -1.377553 8.87794 0.66692 4.53981 0.556879 -0.664896 0.530945 3.32317 3.67546 7.82781 0.109069 0.387052 0.164278 4.14887 5.62411 7.09977 0.219700 -0.170345 -0.599100 2.33811 6.95320 6.93487 0.417307 0.799173 -0.377244 1.86906 3.89505 0.84385 0.004453 -1.135231 0.096937 2.12772 5.76237 1.80760 0.286302 0.702038 -0.686641 3.79278 4.94307 0.59579 0.133988 0.001757 1.159223 2.40201 4.07115 3.39863 0.752481 0.106996 0.714752 2.51283 5.89600 4.67412 -0.383705 -0.583768 -0.334388 4.52783 4.13557 5.02960 -0.166208 -0.640002 0.581284 4.98948 1.69730 5.33641 -0.593621 -0.159425 0.394362 3.29129 0.39663 5.82877 -0.295109 -0.282848 -0.665729 4.11255 1.58643 7.37066 0.366778 0.241565 -0.333445 1.21441 2.00325 6.92531 -0.613927 -1.153963 -0.371748 0.92297 3.80973 7.89547 -0.938789 -0.443249 -1.430399 0.66597 2.73055 4.42001 0.419225 3.449230 -0.110958 0.00714 4.74633 4.27537 1.575945 -3.097033 0.110957 6.20192 3.19898 8.71490 -0.044640 -0.286664 0.337955 8.12240 3.96657 0.49135 -0.560039 -0.516656 -0.136250 8.20807 1.72523 8.02636 -0.839819 -0.768614 0.601636 7.15693 2.69030 6.37013 -4.351558 -2.224081 -2.523313 7.77562 7.64097 7.67680 -0.771747 1.950311 2.075603 -0.07207 5.97010 8.43526 -2.312616 1.633139 -1.489123 6.22203 5.99065 9.03960 -0.845714 -0.964575 0.433185 6.07378 5.06839 7.03305 -4.221958 -1.122658 -4.046802 7.63745 5.96331 3.56232 1.111579 -0.996794 -4.366803 6.04489 5.73878 4.88240 0.494519 0.702401 0.400920 7.98030 4.47892 6.20761 0.860689 5.080983 -1.811119 0.34471 6.19920 5.71340 7.295023 1.260883 -1.526540 0.52802 8.26270 5.90961 -0.560750 -1.212046 -0.238560 0.45231 7.64303 3.71410 -0.026975 -0.510277 0.313055 6.62630 8.32146 5.85364 0.330296 -0.613140 -1.112242 6.54382 7.89208 3.68479 0.284861 1.288571 -0.084807 8.72890 0.63806 2.28074 -0.150427 0.157801 -0.460839 6.80368 0.99601 3.37660 0.322092 0.564708 0.078644 1.19574 0.87165 4.56871 0.138073 -1.817527 -1.287552 8.35887 1.00267 5.74462 -0.596801 1.467737 -0.525533 2.00825 5.87067 8.70534 0.688962 -0.308087 2.621642 2.90115 2.56577 5.61593 2.587586 0.196859 0.108953 1.25640 5.40928 6.91547 -3.495957 -0.889100 -0.765431 8.19671 2.32893 3.29742 0.309061 0.061328 -0.394165 ----------------------------------------------------------------------------------- total drift: -0.005221 0.005514 -0.028435 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -302.2177876304 eV energy without entropy= -302.2450104144 energy(sigma->0) = -302.22686189 d Force = 0.1800109E+01[-0.854E+01, 0.121E+02] d Energy = 0.1066222E+01 0.734E+00 d Force = 0.7131646E+03[ 0.622E+03, 0.805E+03] d Ewald = 0.7092403E+03 0.392E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.066222 1 .order -1.800109 -12.141619 8.541400 (g-gl).g = 0.146E+02 g.g = 0.177E+02 gl.gl = 0.253E+02 g(Force) = 0.177E+02 g(Stress)= 0.000E+00 ortho =-0.587E-01 gamma = 0.57560 trial = 0.68805 opt step = 0.36746 (harmonic = 0.40391) maximal distance =0.16014358 next E = -304.281932 (d E = -3.13037) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1627031E+00 (-0.6807565E+02) number of electron 338.0000000 magnetization augmentation part 48.6066093 magnetization free energy = -0.302380488433E+03 energy without entropy= -0.302392713032E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) :-0.1795831E+01 (-0.2113210E+01) number of electron 337.9999999 magnetization augmentation part 48.6050261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7474 0.7474 free energy = -0.304176319768E+03 energy without entropy= -0.304188507043E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 3) --------------------------------------- eigenvalue-minimisations : 3810 total energy-change (2. order) : 0.3659993E-01 (-0.4226610E-01) number of electron 337.9999999 magnetization augmentation part 48.5447466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3373 1.1680 1.5066 free energy = -0.304139719843E+03 energy without entropy= -0.304151880938E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 4) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.1602760E-01 (-0.1840192E-01) number of electron 337.9999999 magnetization augmentation part 48.5432066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3240 2.2855 0.9540 0.7326 free energy = -0.304123692245E+03 energy without entropy= -0.304135802305E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 5) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) :-0.1150522E-02 (-0.4845105E-02) number of electron 337.9999999 magnetization augmentation part 48.5317192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3434 2.4490 1.0119 1.0119 0.9007 free energy = -0.304124842767E+03 energy without entropy= -0.304136939531E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 6) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.3141376E-02 (-0.2574073E-02) number of electron 337.9999999 magnetization augmentation part 48.5311625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3152 2.4444 1.0184 1.0184 1.0473 1.0473 free energy = -0.304121701391E+03 energy without entropy= -0.304133796888E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 7) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.4041799E-04 (-0.3423585E-03) number of electron 337.9999999 magnetization augmentation part 48.5323207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 2.4704 1.6633 1.0441 1.0441 0.8975 1.0030 free energy = -0.304121660973E+03 energy without entropy= -0.304133753688E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 8) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.1712375E-03 (-0.2960989E-04) number of electron 337.9999999 magnetization augmentation part 48.5326365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 2.5912 1.9773 1.0985 1.0237 0.9744 1.0229 1.0229 free energy = -0.304121489736E+03 energy without entropy= -0.304133579711E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 9) --------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) : 0.6229010E-04 (-0.9436155E-05) number of electron 337.9999999 magnetization augmentation part 48.5327262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4077 2.6542 2.2381 1.0487 1.0487 1.2058 1.2058 0.9303 0.9303 free energy = -0.304121427446E+03 energy without entropy= -0.304133516390E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 10) --------------------------------------- eigenvalue-minimisations : 3684 total energy-change (2. order) : 0.1231824E-04 (-0.6596153E-05) number of electron 337.9999999 magnetization augmentation part 48.5327024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4834 2.8811 2.4773 1.4323 1.4323 1.0479 1.0479 0.9217 1.0551 1.0551 free energy = -0.304121415127E+03 energy without entropy= -0.304133503935E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 11) --------------------------------------- eigenvalue-minimisations : 2874 total energy-change (2. order) :-0.1380031E-05 (-0.2580617E-05) number of electron 337.9999999 magnetization augmentation part 48.5327024 magnetization free energy = -0.304121416507E+03 energy without entropy= -0.304133505087E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4326 2 -57.3999 3 -60.4138 4 -58.8385 5 -58.4733 6 -60.8082 7 -59.1685 8 -59.1225 9 -58.7201 10 -58.9285 11 -59.1013 12 -58.7796 13 -58.9790 14 -59.4014 15 -58.7777 16 -58.7964 17 -57.7921 18 -58.3691 19 -81.5616 20 -81.3182 21 -80.7393 22 -81.3692 23 -80.9052 24 -81.1109 25 -81.6020 26 -81.8021 27 -81.6586 28 -81.5299 29 -81.6415 30 -81.5829 31 -81.9125 32 -82.0884 33 -81.9727 34 -81.7785 35 -81.6027 36 -81.6017 37 -81.5042 38 -81.7049 39 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0.539E-03 -.666E+01 0.373E+00 -.226E-03 0.261E-03 -.584E-03 ----------------------------------------------------------------------------------------------- 0.342E+02 -.434E+02 -.158E+01 0.753E-12 0.334E-12 -.711E-13 -.342E+02 0.434E+02 0.147E+01 -.213E-01 -.143E-01 0.124E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.15870 4.68971 6.96613 1.396986 0.530797 0.587694 2.05009 5.69495 7.35969 1.490446 -0.324190 -0.280999 2.42262 5.06701 0.62854 0.599529 0.941668 1.852492 2.29931 4.54040 4.70052 -1.466055 -0.286704 -1.395691 3.28383 3.91713 5.60765 0.014386 0.389982 -0.838045 3.81293 1.59552 6.05846 0.337028 -0.192029 -0.166074 0.50487 3.14959 6.79810 0.269917 0.232665 0.981880 0.83064 3.93856 5.10911 0.050949 -1.222168 -1.453093 7.35402 3.87034 8.38434 0.133628 -0.052554 0.818234 8.05392 2.87889 7.28519 0.111734 -0.514114 1.194637 7.92941 6.31117 7.56759 0.365897 -1.326844 -0.950306 6.82892 5.29366 8.00770 2.014646 1.601243 0.791038 7.32591 6.22577 4.80589 -1.667246 1.329314 0.546582 8.19116 5.94569 6.00387 -0.057705 -3.156976 1.995245 8.83631 8.25015 4.72585 -0.037709 0.301948 -0.153041 7.35009 7.72633 4.84727 -2.054399 0.504229 -1.297966 8.16053 1.22965 3.37607 -0.982762 0.699221 -1.145065 8.88820 0.65903 4.55764 0.183022 0.032101 0.670220 3.30561 3.65004 7.84113 0.319730 0.579560 0.132434 4.12789 5.62512 7.09891 0.424022 -0.216622 -0.406142 2.32702 6.95570 6.93840 0.278033 0.500019 -0.644899 1.82449 3.87214 0.80863 0.618518 -0.370281 0.188911 2.15167 5.70912 1.78793 -0.174125 1.271701 -0.123134 3.76855 4.96051 0.55915 0.589577 -0.433715 1.077983 2.39269 4.12989 3.40879 0.600351 -0.636939 0.686940 2.51165 5.90670 4.66650 -0.389092 -1.075398 0.129700 4.49594 4.10434 5.03604 0.543393 -0.024977 0.237188 4.93942 1.73189 5.33940 0.549276 -0.409387 0.039317 3.30331 0.39165 5.83396 -0.518985 -0.464994 -0.584668 4.09781 1.60560 7.36814 0.507474 -0.002216 0.210028 1.21218 2.02155 6.92778 -0.691925 -0.383009 -0.435447 0.96728 3.84825 7.89767 -1.262987 -0.785613 -1.341801 0.60800 2.78769 4.40924 1.028484 2.835454 0.585693 -0.01147 4.73248 4.31147 1.698996 -2.236055 0.276679 6.20606 3.20669 8.70409 -0.171160 -0.400483 0.377958 8.12555 3.99401 0.45262 -0.286985 -0.737876 0.545668 8.24238 1.73480 8.00110 -1.004011 -0.390389 0.601182 7.15966 2.70268 6.29755 -1.274365 -0.824493 0.514773 7.80428 7.60237 7.65004 -0.933516 1.460570 1.558226 -0.08205 5.97560 8.42623 -1.515898 0.991565 -1.111587 6.22808 5.99735 9.00581 -0.679323 -0.747237 0.885851 6.03984 5.08259 7.00856 -1.008497 -0.575248 -0.749078 7.63931 5.92900 3.53152 0.504325 0.092071 -0.921989 6.07091 5.73189 4.87610 -0.016122 0.518979 0.570806 8.00086 4.55075 6.23299 0.845535 3.090033 -1.727698 0.42073 6.20691 5.70123 -0.832092 -0.224151 -0.005532 0.52689 8.22041 5.91510 -0.320804 -0.100668 -0.352655 0.44204 7.65566 3.70046 0.237660 -0.590636 0.153146 6.63167 8.32342 5.85584 0.297258 -0.561704 -0.647326 6.55579 7.87760 3.73117 0.155048 1.154727 -0.505494 8.73948 0.63381 2.28995 -0.164852 0.141278 -0.499214 6.80352 0.98339 3.38214 0.339515 0.434468 0.041186 1.18500 0.92987 4.59349 0.367357 -2.150454 -1.151671 8.35702 1.00556 5.76503 -0.345520 0.904097 -0.847948 2.00715 5.89666 8.70202 0.240895 -0.434329 1.449522 2.90976 2.56433 5.61847 1.396275 0.326226 0.070387 1.20370 5.34294 6.88308 -1.078244 0.311977 0.392789 8.18229 2.29691 3.31136 0.424494 0.676558 -0.427829 ----------------------------------------------------------------------------------- total drift: 0.003603 0.003614 0.011589 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -304.1214165074 eV energy without entropy= -304.1335050872 energy(sigma->0) = -304.12544603 d Force = 0.1947856E+01[-0.841E-01, 0.398E+01] d Energy = 0.1903629E+01 0.442E-01 d Force =-0.3081939E+03[-0.327E+03,-0.290E+03] d Ewald =-0.3079247E+03-0.269E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1371305E+01 (-0.1137958E+03) number of electron 337.9999992 magnetization augmentation part 48.6708095 magnetization free energy = -0.302750110133E+03 energy without entropy= -0.302779471915E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- eigenvalue-minimisations : 3873 total energy-change (2. order) :-0.3263477E+01 (-0.3700406E+01) number of electron 337.9999992 magnetization augmentation part 48.8659592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7765 0.7765 free energy = -0.306013587472E+03 energy without entropy= -0.306040665464E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 3) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.1124779E+00 (-0.6433091E-01) number of electron 337.9999992 magnetization augmentation part 48.7262436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3493 0.9940 1.7047 free energy = -0.305901109608E+03 energy without entropy= -0.305927675958E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 4) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) : 0.1850822E-01 (-0.3856524E-01) number of electron 337.9999992 magnetization augmentation part 48.6394659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2708 2.1720 0.8202 0.8202 free energy = -0.305882601391E+03 energy without entropy= -0.305909023331E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 5) --------------------------------------- eigenvalue-minimisations : 3810 total energy-change (2. order) :-0.2449218E-02 (-0.6363897E-02) number of electron 337.9999992 magnetization augmentation part 48.6522655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3347 2.4380 1.0091 1.0091 0.8824 free energy = -0.305885050609E+03 energy without entropy= -0.305911441969E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 6) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) : 0.2499661E-02 (-0.2949104E-02) number of electron 337.9999992 magnetization augmentation part 48.6562219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2869 2.4459 0.9899 0.9899 1.0043 1.0043 free energy = -0.305882550948E+03 energy without entropy= -0.305908995364E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 7) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) : 0.1634411E-03 (-0.4224480E-03) number of electron 337.9999992 magnetization augmentation part 48.6645633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2912 2.4687 1.0947 1.0947 1.1347 1.1347 0.8196 free energy = -0.305882387507E+03 energy without entropy= -0.305908851980E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 8) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.1183466E-03 (-0.8257615E-04) number of electron 337.9999992 magnetization augmentation part 48.6665434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3131 2.5210 1.4802 1.4802 0.9575 0.9575 0.8977 0.8977 free energy = -0.305882269161E+03 energy without entropy= -0.305908755707E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 9) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) : 0.2695120E-04 (-0.1613875E-04) number of electron 337.9999992 magnetization augmentation part 48.6642395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3189 2.6196 1.9674 1.0389 1.0389 1.2156 0.8478 0.9116 0.9116 free energy = -0.305882242209E+03 energy without entropy= -0.305908733055E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 10) --------------------------------------- eigenvalue-minimisations : 3684 total energy-change (2. order) : 0.1780837E-04 (-0.1069877E-04) number of electron 337.9999992 magnetization augmentation part 48.6652474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3412 2.6392 2.1760 1.0375 1.0375 1.1982 1.1982 0.8403 0.9720 0.9720 free energy = -0.305882224401E+03 energy without entropy= -0.305908716618E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 11) --------------------------------------- eigenvalue-minimisations : 2685 total energy-change (2. order) :-0.5037655E-06 (-0.2370127E-05) number of electron 337.9999992 magnetization augmentation part 48.6652474 magnetization free energy = -0.305882224905E+03 energy without entropy= -0.305908718699E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4203 2 -57.3276 3 -60.4549 4 -58.6349 5 -58.2685 6 -60.7808 7 -58.9144 8 -59.1054 9 -58.6642 10 -58.7648 11 -58.9767 12 -58.7020 13 -58.7012 14 -59.4269 15 -58.5535 16 -58.7042 17 -57.8846 18 -58.3070 19 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-0.10283 0.60074 -0.31370 augment 647.96804 651.24537 644.21525 -3.84060 -5.51894 -1.03370 Kinetic 7323.21703 7316.59838 7262.24685 -27.36194 -39.86648 -9.93323 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 26.8671693 31.0509821 -3.7420466 -6.1461999 -0.7251420 1.5179653 in kB 58.2751452 67.3498750 -8.1165346 -13.3311660 -1.5728399 3.2924811 external PRESSURE = 39.1694952 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 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5.81272 0.114172 0.472303 -0.305135 4.12341 1.59210 7.37623 0.195520 -0.062275 -0.656992 1.19292 1.99720 6.91294 -0.150118 -1.259620 -0.358611 0.89823 3.79762 7.85575 0.463321 1.143874 1.101112 0.67956 2.83301 4.43441 0.272117 -6.016468 -3.257098 0.05271 4.67488 4.29451 -1.156746 0.458724 -1.357386 6.19800 3.18923 8.72304 0.311953 0.291562 0.209152 8.11470 3.95258 0.49618 -0.114310 -0.460045 0.447967 8.18812 1.71635 8.03689 -0.588548 -0.605813 0.605462 7.11939 2.66919 6.36389 -1.457002 -0.253976 -0.187116 7.75611 7.67337 7.71569 -0.506802 -1.287996 0.668442 -0.12069 6.00159 8.39910 0.332822 0.550674 -0.094646 6.20340 5.97016 0.01654 0.201866 -0.871590 -0.268299 6.03326 5.05533 7.00317 0.856507 -0.222092 0.896050 7.65319 5.95581 3.52535 0.181195 -0.346322 -0.432552 6.05220 5.75234 4.89769 -0.651938 0.288683 -0.055744 8.01191 4.59344 6.16321 0.105188 0.551876 -0.502909 0.34243 6.19476 5.70958 4.529825 1.009744 -1.070456 0.51803 8.24700 5.90064 -0.560362 -0.888770 0.094018 0.45639 7.62903 3.71463 -0.136481 -0.097979 0.394181 6.63686 8.30514 5.83481 -0.607337 0.145867 -0.180680 6.55207 7.92250 3.68346 -0.836130 1.305351 -1.412969 8.72711 0.64104 2.26847 -0.359862 0.260401 -0.527630 6.81385 1.00531 3.37950 -0.636826 0.595881 -0.169878 1.20358 0.82436 4.54147 0.246040 0.170226 -1.042167 8.34792 1.03075 5.72521 -0.339124 1.364430 0.164064 2.01517 5.86538 8.74797 0.225732 0.194962 -0.225460 2.94576 2.57516 5.61881 1.343811 -0.134622 0.059384 1.20816 5.39880 6.91759 -0.333417 -0.011873 0.561392 8.20517 2.33971 3.28872 0.233631 0.304877 -0.545110 ----------------------------------------------------------------------------------- total drift: -0.003141 0.002455 -0.000479 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -305.8822249047 eV energy without entropy= -305.9087186992 energy(sigma->0) = -305.89105617 d Force = 0.1663552E+01[-0.111E+01, 0.444E+01] d Energy = 0.1760808E+01-0.973E-01 d Force = 0.3640978E+03[ 0.339E+03, 0.389E+03] d Ewald = 0.3642748E+03-0.177E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.760808 1 .order -1.663552 -4.435105 1.108002 (g-gl).g = 0.636E+01 g.g = 0.701E+01 gl.gl = 0.177E+02 g(Force) = 0.701E+01 g(Stress)= 0.000E+00 ortho = 0.262E+00 gamma = 0.35994 trial = 0.62394 opt step = 0.50908 (harmonic = 0.49922) maximal distance =0.06337606 next E = -305.983597 (d E = -1.86218) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2160015E-01 (-0.3883642E+01) number of electron 337.9999993 magnetization augmentation part 48.6502629 magnetization free energy = -0.305903824556E+03 energy without entropy= -0.305930195401E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 2) --------------------------------------- eigenvalue-minimisations : 3891 total energy-change (2. order) :-0.8152003E-01 (-0.9891815E-01) number of electron 337.9999993 magnetization augmentation part 48.6422565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8908 0.8908 free energy = -0.305985344587E+03 energy without entropy= -0.306012302154E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 3) --------------------------------------- eigenvalue-minimisations : 3891 total energy-change (2. order) : 0.1916943E-02 (-0.1811787E-02) number of electron 337.9999993 magnetization augmentation part 48.6383088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4846 1.0486 1.9206 free energy = -0.305983427644E+03 energy without entropy= -0.306010516558E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 4) --------------------------------------- eigenvalue-minimisations : 3702 total energy-change (2. order) :-0.5686778E-04 (-0.1125293E-02) number of electron 337.9999993 magnetization augmentation part 48.6397672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3152 2.3105 0.8781 0.7569 free energy = -0.305983484511E+03 energy without entropy= -0.306010745013E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 5) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) :-0.4658047E-04 (-0.2406452E-03) number of electron 337.9999993 magnetization augmentation part 48.6385201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3198 2.4676 0.9697 0.9697 0.8723 free energy = -0.305983531092E+03 energy without entropy= -0.306010838145E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 6) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) : 0.1187435E-03 (-0.9603954E-04) number of electron 337.9999993 magnetization augmentation part 48.6387131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2861 2.4669 0.9487 0.9487 1.0331 1.0331 free energy = -0.305983412348E+03 energy without entropy= -0.306010728349E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 7) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) : 0.8724215E-05 (-0.1435639E-04) number of electron 337.9999993 magnetization augmentation part 48.6388007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3050 2.4498 1.0520 1.0520 1.2189 1.2189 0.8387 free energy = -0.305983403624E+03 energy without entropy= -0.306010731640E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 8) --------------------------------------- eigenvalue-minimisations : 2577 total 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0.132 0.003 0.000 0.015 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 605.88150 605.88150 605.88150 Ewald 1993.05602 496.09571 -6775.42948 46.12270 212.02879 52.96495 Hartree 10369.53240 8823.42511 2189.73057 -5.19233 95.12243 6.39661 E(xc) -1782.74642 -1781.77797 -1782.41096 0.13925 0.50160 0.27430 Local -17570.42762-14520.70198 -590.78229 -15.58203 -266.29183 -44.11479 n-local -1560.14905 -1561.38216 -1555.23830 -0.03856 0.75759 -0.04981 augment 647.85296 651.28097 643.94046 -3.96491 -5.29217 -1.36410 Kinetic 7322.45391 7316.90892 7259.97201 -28.67623 -38.32494 -12.75843 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 25.4536906 29.7301093 -4.3365046 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-0.329731 1.268926 -0.040331 2.01369 5.87114 8.73951 0.228130 0.100964 0.010390 2.93913 2.57316 5.61874 1.358213 -0.043186 0.069175 1.20734 5.38852 6.91124 -0.497524 0.032288 0.505078 8.20096 2.33183 3.29289 0.275276 0.376609 -0.521555 ----------------------------------------------------------------------------------- total drift: 0.000328 0.003336 0.005713 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -305.9833965612 eV energy without entropy= -306.0107402019 energy(sigma->0) = -305.99251111 d Force = 0.1021341E+00[ 0.311E-03, 0.204E+00] d Energy = 0.1011717E+00 0.962E-03 d Force =-0.6330075E+02[-0.642E+02,-0.624E+02] d Ewald =-0.6330187E+02 0.112E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6413644E+00 (-0.8075426E+02) number of electron 338.0000012 magnetization augmentation part 48.5624042 magnetization free energy = -0.305342039194E+03 energy without entropy= -0.305356023363E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 2) --------------------------------------- eigenvalue-minimisations : 3918 total energy-change (2. order) :-0.2155880E+01 (-0.2563212E+01) number of electron 338.0000012 magnetization augmentation part 48.6939576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7634 0.7634 free energy = -0.307497919463E+03 energy without entropy= -0.307510040652E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 3) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.5806407E-01 (-0.4456543E-01) number of electron 338.0000012 magnetization augmentation part 48.5773132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3193 1.0287 1.6098 free energy = -0.307439855393E+03 energy without entropy= -0.307451995385E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 4) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) : 0.3711274E-02 (-0.3069494E-01) number of electron 338.0000012 magnetization augmentation part 48.5135113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2650 2.2051 0.7949 0.7949 free energy = -0.307436144119E+03 energy without entropy= -0.307448519562E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 5) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) :-0.2229922E-02 (-0.5269494E-02) number of electron 338.0000012 magnetization augmentation part 48.5194236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3261 2.4542 0.9803 0.9803 0.8896 free energy = -0.307438374041E+03 energy without entropy= -0.307450803061E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 6) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.3566176E-02 (-0.2806567E-02) number of electron 338.0000012 magnetization augmentation part 48.5257662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3027 2.4480 1.0521 1.0521 0.9806 0.9806 free energy = -0.307434807865E+03 energy without entropy= -0.307447266688E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 7) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.3248866E-04 (-0.4256344E-03) number of electron 338.0000012 magnetization augmentation part 48.5342540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2920 2.4524 1.0647 1.0647 1.2102 1.0906 0.8696 free energy = -0.307434775376E+03 energy without entropy= -0.307447308030E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 8) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) : 0.8533443E-04 (-0.4891388E-04) number of electron 338.0000012 magnetization augmentation part 48.5335548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3330 2.5145 1.6872 1.0081 1.0081 1.1352 0.9889 0.9889 free energy = -0.307434690042E+03 energy without entropy= -0.307447299506E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 9) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.3733947E-04 (-0.8599155E-05) number of electron 338.0000012 magnetization augmentation part 48.5327690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 2.6173 2.1402 1.0644 1.0644 1.0652 0.9568 0.9723 0.9723 free energy = -0.307434652702E+03 energy without entropy= -0.307447339483E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 10) --------------------------------------- eigenvalue-minimisations : 3549 total energy-change (2. order) : 0.1228855E-05 (-0.6332361E-05) number of electron 338.0000012 magnetization augmentation part 48.5327690 magnetization free energy = -0.307434651473E+03 energy without entropy= -0.307447398063E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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0.199E+03 0.176E+03 0.667E+01 -.211E+03 -.191E+03 0.385E+02 0.113E+02 0.141E+02 -.157E-02 0.115E-01 0.123E-01 0.893E+01 -.676E+01 -.638E+01 -.146E+02 0.522E+01 0.415E+01 0.586E+01 0.154E+01 0.282E+01 -.974E-03 -.254E-04 0.170E-02 0.270E+02 -.545E+02 0.619E+02 -.263E+02 0.610E+02 -.626E+02 -.484E+00 -.635E+01 0.232E+00 -.139E-02 0.264E-02 -.774E-03 ----------------------------------------------------------------------------------------------- 0.314E+02 -.856E+02 0.173E+02 -.444E-12 0.547E-12 -.176E-11 -.313E+02 0.855E+02 -.176E+02 -.105E+00 0.882E-01 0.323E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.22714 4.72537 6.96634 -0.273039 -0.035764 -0.490762 2.13072 5.68885 7.38098 -0.832591 0.384571 0.126555 2.48262 5.11017 0.75125 0.023130 -0.140018 -0.488287 2.25577 4.50365 4.64928 1.099303 -0.623959 0.482684 3.29705 3.94750 5.54981 0.902709 -0.394890 1.018299 3.85175 1.57547 6.04242 0.423980 -0.122458 0.086715 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-0.341319 8.02221 4.63582 6.11642 -0.766961 -3.041134 0.344622 0.38232 6.20544 5.69598 -1.211577 -0.542602 0.421156 0.50258 8.24191 5.89440 -1.007414 -0.327997 0.025051 0.46123 7.61310 3.72880 -0.272464 0.018093 0.133622 6.62921 8.29726 5.81923 -0.796349 0.390929 -0.053058 6.53593 7.97086 3.63485 -0.519069 0.433930 -0.616900 8.71437 0.64953 2.24717 -0.396674 0.329905 -0.499402 6.80855 1.02779 3.37529 -0.254719 0.977624 -0.217409 1.21762 0.77278 4.49455 -0.201457 0.129138 -0.900889 8.33647 1.07045 5.70674 0.219295 0.692298 -0.727201 2.02385 5.85386 8.76848 0.444616 0.293243 -0.447340 2.99223 2.57896 5.62051 0.536007 -0.039839 0.020983 1.19892 5.42417 6.94420 0.173201 -0.005953 0.582694 8.22146 2.36707 3.26698 0.185505 0.142994 -0.494280 ----------------------------------------------------------------------------------- total drift: -0.016557 0.008312 0.028884 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -307.4346514734 eV energy without entropy= -307.4473980632 energy(sigma->0) = -307.43890034 d Force = 0.1500910E+01[ 0.509E-02, 0.300E+01] d Energy = 0.1451255E+01 0.497E-01 d Force = 0.4944449E+03[ 0.479E+03, 0.509E+03] d Ewald = 0.4941402E+03 0.305E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.451255 1 .order -1.500910 -2.996726 -0.005095 (g-gl).g = 0.586E+01 g.g = 0.642E+01 gl.gl = 0.701E+01 g(Force) = 0.642E+01 g(Stress)= 0.000E+00 ortho =-0.270E-02 gamma = 0.83551 trial = 0.46692 opt step = 0.46780 (harmonic = 0.46771) maximal distance =0.06657242 next E = -307.434656 (d E = -1.45126) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 1) --------------------------------------- eigenvalue-minimisations : 3639 total energy-change (2. order) :-0.1435755E-04 (-0.2837495E-03) number of electron 338.0000012 magnetization augmentation part 48.5330527 magnetization free energy = -0.307434667060E+03 energy without entropy= -0.307447464547E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 2) --------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) :-0.1070407E-04 (-0.7701087E-05) number of electron 338.0000012 magnetization augmentation part 48.5328844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6449 0.6449 free energy = -0.307434677764E+03 energy without entropy= -0.307447483943E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 3) --------------------------------------- eigenvalue-minimisations : 2262 total energy-change (2. order) :-0.1525837E-05 (-0.2048747E-06) number of electron 338.0000012 magnetization augmentation part 48.5328844 magnetization free energy = -0.307434679290E+03 energy without entropy= -0.307447487821E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4403 2 -57.2611 3 -60.4810 4 -58.7853 5 -58.3303 6 -60.7198 7 -59.2368 8 -59.0356 9 -58.8469 10 -58.9279 11 -59.2277 12 -58.8722 13 -58.8437 14 -59.6140 15 -58.4668 16 -58.7912 17 -57.7892 18 -58.1921 19 -81.5943 20 -81.5287 21 -80.5353 22 -81.1668 23 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0.270E+02 -.545E+02 0.619E+02 -.263E+02 0.610E+02 -.626E+02 -.484E+00 -.635E+01 0.232E+00 -.428E-03 0.471E-03 -.756E-04 ----------------------------------------------------------------------------------------------- 0.314E+02 -.856E+02 0.175E+02 -.657E-12 -.291E-12 0.462E-12 -.313E+02 0.856E+02 -.176E+02 -.338E-01 0.358E-01 0.102E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.22721 4.72539 6.96634 -0.275516 -0.035908 -0.491859 2.13078 5.68885 7.38100 -0.834216 0.385826 0.127009 2.48268 5.11021 0.75137 0.020496 -0.140623 -0.487084 2.25574 4.50358 4.64927 1.101249 -0.622136 0.480477 3.29706 3.94754 5.54975 0.903824 -0.398798 1.020899 3.85179 1.57544 6.04241 0.423228 -0.123593 0.084923 0.45576 3.09370 6.81843 -0.104970 -0.575498 -0.663767 0.84839 3.91199 5.06380 0.802253 -1.395623 -0.460234 7.36290 3.86456 8.43927 -0.170439 -0.049474 0.314583 8.02527 2.83656 7.34428 -1.201717 -0.392376 0.125977 7.91319 6.33758 7.54242 -1.332167 1.385789 0.731270 6.87055 5.34742 8.03814 -1.313881 -0.916755 0.583920 7.23691 6.31122 4.80420 0.445377 -0.749783 -0.023220 8.12356 5.90261 6.06336 0.990755 3.173517 -1.798517 8.80359 8.25785 4.70151 -0.364348 -0.443493 -0.342649 7.24402 7.75733 4.75516 0.984671 0.557296 -0.219567 8.13237 1.28669 3.31719 0.912403 0.131339 0.142376 8.88137 0.66566 4.53468 0.039589 0.084222 -1.209276 3.34396 3.70523 7.84061 0.425038 -0.121197 0.328135 4.18789 5.62836 7.07557 0.649831 0.791947 -0.275571 2.35901 6.97276 6.90811 0.470234 -0.327897 0.480132 1.90486 3.87526 0.86015 0.278156 0.275230 0.583638 2.12198 5.83736 1.81514 0.373065 0.210521 0.601549 3.82378 4.92434 0.67291 0.079884 0.377782 1.359261 2.44246 4.03205 3.40346 0.275655 -0.026290 -0.387499 2.48307 5.85075 4.67056 -0.660358 -0.234230 -0.616928 4.54932 4.12936 5.04455 -0.413565 -0.064618 -0.157782 5.00910 1.66963 5.34408 -0.152387 -0.499378 0.119491 3.26861 0.38344 5.79535 0.260685 0.499409 -0.144614 4.14034 1.58505 7.36847 0.172266 -0.198314 -0.402560 1.17871 1.96143 6.89818 -0.595736 -0.079088 -0.359079 0.87077 3.79222 7.85111 0.728943 0.944235 0.932114 0.72116 2.76520 4.39412 0.943079 -0.048303 0.215583 0.06773 4.64734 4.26451 -0.657246 0.126682 -0.702032 6.19943 3.18541 8.73680 0.193288 0.435995 0.202811 8.10667 3.92289 0.52614 -0.060857 -0.259975 0.341384 8.14914 1.69527 8.06638 -0.247866 -0.274863 0.419004 7.06949 2.64675 6.39194 -0.397373 0.432141 0.697629 7.72172 7.68443 7.76334 -0.511111 -1.199907 -0.053767 -0.13829 6.02717 8.38010 1.062559 0.299822 0.036407 6.19336 5.93882 0.03736 0.298698 -0.580858 -0.317545 6.04200 5.03687 7.01481 1.214566 -0.220166 0.962275 7.66481 5.96161 3.51107 -0.406932 -0.044762 0.983944 6.03215 5.76898 4.90846 -0.475558 0.467890 -0.342389 8.02223 4.63591 6.11631 -0.768344 -3.050951 0.347139 0.38237 6.20546 5.69596 -1.215595 -0.543218 0.422374 0.50254 8.24191 5.89439 -1.006277 -0.326470 0.027204 0.46125 7.61306 3.72884 -0.271130 0.018219 0.131822 6.62919 8.29724 5.81920 -0.797192 0.392785 -0.052697 6.53590 7.97097 3.63474 -0.517668 0.432919 -0.613252 8.71434 0.64955 2.24713 -0.395086 0.328794 -0.500223 6.80854 1.02785 3.37528 -0.257473 0.978290 -0.216877 1.21765 0.77265 4.49444 -0.200721 0.130438 -0.900154 8.33645 1.07053 5.70669 0.219500 0.691486 -0.725626 2.02387 5.85383 8.76854 0.444974 0.294451 -0.448148 2.99233 2.57897 5.62052 0.532081 -0.039346 0.020332 1.19891 5.42424 6.94426 0.174249 -0.006114 0.582940 8.22150 2.36713 3.26693 0.185132 0.142979 -0.493690 ----------------------------------------------------------------------------------- total drift: -0.002226 0.003663 0.001039 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -307.4346792898 eV energy without entropy= -307.4474878207 energy(sigma->0) = -307.43894880 d Force = 0.3569322E-05[-0.250E-05, 0.964E-05] d Energy = 0.2781631E-04-0.242E-04 d Force = 0.9070136E+00[ 0.907E+00, 0.907E+00] d Ewald = 0.9070128E+00 0.839E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.8974597E-01 (-0.4998379E+02) number of electron 338.0000016 magnetization augmentation part 48.4925496 magnetization free energy = -0.307344931792E+03 energy without entropy= -0.307357299495E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 2) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) :-0.1195732E+01 (-0.1396937E+01) number of electron 338.0000015 magnetization augmentation part 48.5673608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8150 0.8150 free energy = -0.308540664078E+03 energy without entropy= -0.308552584386E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 3) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.2613702E-01 (-0.2158483E-01) number of electron 338.0000015 magnetization augmentation part 48.4906939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3952 1.0040 1.7864 free energy = -0.308514527061E+03 energy without entropy= -0.308526449131E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 4) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) :-0.4741533E-02 (-0.1581346E-01) number of electron 338.0000015 magnetization augmentation part 48.4514474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2710 2.2146 0.7992 0.7992 free energy = -0.308519268595E+03 energy without entropy= -0.308531192227E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 5) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) :-0.4229677E-03 (-0.2724570E-02) number of electron 338.0000015 magnetization augmentation part 48.4588526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3248 2.4510 0.9811 0.9811 0.8860 free energy = -0.308519691562E+03 energy without entropy= -0.308531593103E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 6) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.1403354E-02 (-0.1321942E-02) number of electron 338.0000015 magnetization augmentation part 48.4624674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3055 2.4448 1.0625 1.0625 0.9789 0.9789 free energy = -0.308518288208E+03 energy without entropy= -0.308530175898E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 7) --------------------------------------- eigenvalue-minimisations : 3855 total energy-change (2. order) : 0.4247262E-04 (-0.1887790E-03) number of electron 338.0000015 magnetization augmentation part 48.4684095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2997 2.4711 1.0727 1.0727 1.1602 1.1602 0.8616 free energy = -0.308518245735E+03 energy without entropy= -0.308530128994E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 8) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.3905082E-04 (-0.2623988E-04) number of electron 338.0000015 magnetization augmentation part 48.4673453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3230 2.5261 1.5767 1.0032 1.0032 1.1829 0.9845 0.9845 free energy = -0.308518206685E+03 energy without entropy= -0.308530087759E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 9) --------------------------------------- eigenvalue-minimisations : 3117 total energy-change (2. order) : 0.2308783E-04 (-0.3786684E-05) number of electron 338.0000015 magnetization augmentation part 48.4672424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3575 2.6140 2.1342 1.0593 1.0593 1.0851 0.9592 0.9744 0.9744 free energy = -0.308518183597E+03 energy without entropy= -0.308530061642E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 10) --------------------------------------- eigenvalue-minimisations : 2901 total energy-change (2. order) : 0.8384097E-05 (-0.2976303E-05) number of electron 338.0000015 magnetization augmentation part 48.4672424 magnetization free energy = -0.308518175213E+03 energy without entropy= -0.308530050272E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4345 2 -57.2495 3 -60.4527 4 -58.8137 5 -58.4479 6 -60.7408 7 -59.1946 8 -58.9842 9 -58.7273 10 -58.9014 11 -59.2592 12 -58.8715 13 -58.9510 14 -59.5730 15 -58.6481 16 -58.8730 17 -57.8294 18 -58.2999 19 -81.5800 20 -81.3809 21 -80.5726 22 -81.1393 23 -81.1735 24 -81.3074 25 -81.5868 26 -81.7762 27 -81.6956 28 -81.5063 29 -81.4878 30 -81.4938 31 -81.9672 32 -82.2131 33 -81.8336 34 -81.7144 35 -81.5266 36 -81.6428 37 -81.6637 38 -81.5052 39 -82.2761 40 -82.0421 41 -81.9372 42 -81.9079 43 -81.4086 44 -82.0281 45 -82.8659 46 -82.4016 47 -81.1871 48 -81.6601 49 -81.9816 50 -81.5651 51 -81.0931 52 -81.0431 53 -81.0475 54 -81.6049 55 -77.1779 56 -77.6098 57 -38.6226 58 -38.1470 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coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 605.88150 605.88150 605.88150 Ewald 1586.54446 -36.68432 -6686.11705 -20.43950 168.77897 9.68409 Hartree 9960.64132 8320.22614 2278.78322 -23.34148 60.73644 -16.02900 E(xc) -1779.71181 -1778.80544 -1779.56801 -0.08747 0.51974 0.15575 Local -16758.24863-13491.04495 -774.79878 55.43831 -189.03143 17.81190 n-local -1555.59987 -1557.64264 -1549.95902 -0.07390 1.68422 0.32586 augment 647.36148 650.92305 643.41316 -2.41453 -6.03248 -0.93992 Kinetic 7305.75671 7299.49735 7241.93921 -12.64830 -40.84169 -8.77511 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 12.6251762 12.3506868 -20.4257666 -3.5668622 -4.1862298 2.2335567 in kB 27.3841270 26.7887570 -44.3036816 -7.7365581 -9.0799721 4.8446057 external PRESSURE = 3.2897341 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.123E+02 -.241E+02 0.921E+01 0.403E+01 0.255E+02 -.155E+02 0.833E+01 -.908E+00 0.655E+01 0.921E-03 0.114E-02 0.688E-03 -.416E+02 -.854E+02 -.729E+02 0.366E+02 0.777E+02 0.674E+02 0.522E+01 0.775E+01 0.561E+01 -.131E-02 0.494E-02 -.225E-02 -.710E+02 -.734E+02 -.131E+03 0.707E+02 0.734E+02 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----------------------------------------------------------------------------------- 3.24282 4.73037 6.95421 0.064052 0.526948 0.251944 2.13084 5.69904 7.38909 0.206744 0.051206 0.047845 2.50204 5.11896 0.77412 -0.282396 0.150447 -0.132290 2.26957 4.46845 4.65770 0.960116 0.265339 -0.742747 3.31972 3.95204 5.55443 0.779949 -0.769524 1.111472 3.87488 1.56423 6.04151 0.142233 0.129921 -0.058232 0.43531 3.06826 6.80377 0.367113 0.229368 0.633371 0.88780 3.89455 5.05951 -0.864632 -1.684555 -1.286278 7.35917 3.86107 8.46279 0.285263 -0.030056 0.300911 7.99210 2.81648 7.37201 -0.575683 0.021723 -0.091049 7.87546 6.38453 7.54778 -0.379887 -1.187453 0.876971 6.84902 5.34177 8.06279 0.793960 -0.753142 0.278552 7.22657 6.32168 4.81387 -0.149736 -0.297215 -0.916512 8.09627 5.94836 6.04679 1.422284 -0.618021 -0.930380 8.78450 8.24789 4.68364 -0.307180 0.545326 -0.210469 7.23988 7.77657 4.72444 -0.018153 0.367955 -0.243508 8.15195 1.30741 3.30623 -0.119117 0.100676 -0.513178 8.87916 0.66831 4.49085 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-0.204194 0.233352 7.02803 2.64027 6.43050 -0.385725 0.170137 0.711737 7.68567 7.67108 7.79601 -0.851388 0.450590 0.010352 -0.12837 6.05116 8.36731 0.349796 0.429305 -0.440363 6.19182 5.90511 0.04728 -0.430501 -0.057548 0.539241 6.07364 5.01860 7.04254 -0.031506 -0.480608 -0.058942 7.66368 5.96670 3.52449 -0.491672 -0.113211 0.941793 6.00811 5.79110 4.90910 -0.147740 0.566952 -0.173251 8.01193 4.59571 6.09023 -0.711450 0.770477 0.375065 0.36946 6.19802 5.69862 -1.536107 -0.583100 0.393822 0.47016 8.23445 5.88994 -1.183219 -0.015557 -0.025280 0.45939 7.60163 3.74135 -0.246810 -0.190506 -0.184261 6.60742 8.29970 5.80695 -0.399551 0.386912 -0.420931 6.51468 8.01290 3.58830 0.216141 -0.255515 0.429158 8.69690 0.66254 2.22150 -0.319532 0.319693 -0.454518 6.80080 1.06496 3.36773 0.448273 1.209342 -0.144468 1.22305 0.73524 4.44205 -0.402777 0.109109 -0.783232 8.33394 1.11131 5.67567 0.482409 0.245104 -1.363161 2.03966 5.85064 8.77490 0.650781 0.213380 0.050468 3.03450 2.58138 5.62198 -0.007166 -0.094932 0.156539 1.19805 5.44437 6.97613 -0.175923 -0.177595 0.321749 8.23733 2.39038 3.24109 0.248067 0.023482 -0.365364 ----------------------------------------------------------------------------------- total drift: 0.004814 0.003777 0.004217 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -308.5181752126 eV energy without entropy= -308.5300502716 energy(sigma->0) = -308.52213357 d Force = 0.1101101E+01[ 0.447E+00, 0.175E+01] d Energy = 0.1083496E+01 0.176E-01 d Force = 0.3549881E+03[ 0.346E+03, 0.364E+03] d Ewald = 0.3549324E+03 0.557E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.083496 1 .order -1.101101 -1.754844 -0.447358 (g-gl).g = 0.365E+01 g.g = 0.376E+01 gl.gl = 0.642E+01 g(Force) = 0.376E+01 g(Stress)= 0.000E+00 ortho =-0.283E-02 gamma = 0.56815 trial = 0.46709 opt step = 0.64705 (harmonic = 0.62691) maximal distance =0.09456601 next E = -308.603345 (d E = -1.16867) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6873966E-01 (-0.7413099E+01) number of electron 338.0000021 magnetization augmentation part 48.4485730 magnetization free energy = -0.308449443939E+03 energy without entropy= -0.308461280534E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 2) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) :-0.1526365E+00 (-0.1790284E+00) number of electron 338.0000021 magnetization augmentation part 48.4666165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8788 0.8788 free energy = -0.308602080459E+03 energy without entropy= -0.308613885593E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 3) --------------------------------------- eigenvalue-minimisations : 3900 total energy-change (2. order) : 0.1677363E-02 (-0.2587163E-02) number of electron 338.0000021 magnetization augmentation part 48.4491941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4951 1.0194 1.9708 free energy = -0.308600403096E+03 energy without entropy= -0.308612213428E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 4) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) :-0.1681690E-02 (-0.2029472E-02) number of electron 338.0000021 magnetization augmentation part 48.4410804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2880 2.2762 0.8912 0.6965 free energy = -0.308602084786E+03 energy without entropy= -0.308613900545E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 5) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) : 0.1289556E-03 (-0.3680754E-03) number of electron 338.0000021 magnetization augmentation part 48.4430406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2999 2.4309 0.9411 0.9411 0.8867 free energy = -0.308601955830E+03 energy without entropy= -0.308613768951E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 6) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.2199101E-03 (-0.1831359E-03) number of electron 338.0000021 magnetization augmentation part 48.4442976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 2.4390 1.0235 1.0235 0.9820 0.9820 free energy = -0.308601735920E+03 energy without entropy= -0.308613546994E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 7) --------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) : 0.4854792E-05 (-0.2552830E-04) number of electron 338.0000021 magnetization augmentation part 48.4455584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3047 2.4824 1.0247 1.0247 1.2275 1.2275 0.8413 free energy = -0.308601731066E+03 energy without entropy= -0.308613541477E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 8) --------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.7136739E-05 (-0.2605662E-05) number of electron 338.0000021 magnetization augmentation part 48.4455584 magnetization free energy = -0.308601723929E+03 energy without entropy= -0.308613534017E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4340 2 -57.2479 3 -60.4435 4 -58.8217 5 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1.752857 0.383855 0.36448 6.19515 5.69964 -1.663335 -0.596080 0.383678 0.45768 8.23157 5.88823 -1.247978 0.101385 -0.048821 0.45868 7.59722 3.74617 -0.236501 -0.274495 -0.303714 6.59904 8.30065 5.80224 -0.256983 0.394959 -0.556080 6.50650 8.02906 3.57041 0.468373 -0.499617 0.788789 8.69018 0.66754 2.21163 -0.294005 0.323209 -0.432926 6.79782 1.07926 3.36482 0.692419 1.285718 -0.117785 1.22513 0.72083 4.42186 -0.487069 0.109730 -0.739296 8.33297 1.12702 5.66372 0.562415 0.078479 -1.578643 2.04575 5.84941 8.77735 0.728917 0.186521 0.242401 3.05075 2.58231 5.62255 -0.205719 -0.116562 0.203584 1.19772 5.45212 6.98841 -0.318182 -0.242191 0.219163 8.24343 2.39934 3.23113 0.271157 -0.023541 -0.315914 ----------------------------------------------------------------------------------- total drift: 0.004242 -0.001135 0.008150 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -308.6017239288 eV energy without entropy= -308.6135340171 energy(sigma->0) = -308.60566062 d Force = 0.8458134E-01[-0.319E-02, 0.172E+00] d Energy = 0.8354872E-01 0.103E-02 d Force = 0.1321978E+03[ 0.131E+03, 0.133E+03] d Ewald = 0.1321950E+03 0.280E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1071190E-01 (-0.4417211E+02) number of electron 338.0000012 magnetization augmentation part 48.4992785 magnetization free energy = -0.308612442966E+03 energy without entropy= -0.308627080348E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 2) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) :-0.9888307E+00 (-0.1112481E+01) number of electron 338.0000012 magnetization augmentation part 48.5679875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8379 0.8379 free energy = -0.309601273648E+03 energy without entropy= -0.309617445476E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 3) --------------------------------------- eigenvalue-minimisations : 3855 total energy-change (2. order) : 0.1119033E-01 (-0.1568653E-01) number of electron 338.0000012 magnetization augmentation part 48.5090278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4079 1.0092 1.8065 free energy = -0.309590083321E+03 energy without entropy= -0.309608173913E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 4) --------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) :-0.6613360E-02 (-0.9117311E-02) number of electron 338.0000011 magnetization augmentation part 48.4796692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2903 2.2395 0.8158 0.8158 free energy = -0.309596696681E+03 energy without entropy= -0.309619106469E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 5) --------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) :-0.7716804E-03 (-0.1974090E-02) number of electron 338.0000011 magnetization augmentation part 48.4857485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 2.4633 0.9857 0.9857 0.8886 free energy = -0.309597468362E+03 energy without entropy= -0.309621955927E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 6) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.1389888E-02 (-0.8289019E-03) number of electron 338.0000011 magnetization augmentation part 48.4856822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 2.4680 1.0605 1.0605 0.9838 0.9838 free energy = -0.309596078474E+03 energy without entropy= -0.309622367311E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 7) --------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) : 0.4633210E-03 (-0.1807161E-03) number of electron 338.0000011 magnetization augmentation part 48.4919709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2975 2.4769 1.0727 1.0727 1.1692 1.1692 0.8244 free energy = -0.309595615153E+03 energy without entropy= -0.309622792796E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 8) --------------------------------------- eigenvalue-minimisations : 3810 total energy-change (2. order) : 0.2145846E-03 (-0.6125519E-04) number of electron 338.0000011 magnetization augmentation part 48.4906473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 2.5021 1.8853 1.0567 1.0567 1.0227 0.9394 0.9394 free energy = -0.309595400568E+03 energy without entropy= -0.309622789033E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 9) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) : 0.4422007E-04 (-0.2265342E-04) number of electron 338.0000011 magnetization augmentation part 48.4913637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3082 2.4800 1.6655 1.2048 1.2048 1.0563 1.0563 1.0611 0.7368 free energy = -0.309595356348E+03 energy without entropy= -0.309622802661E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 10) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) : 0.1926348E-04 (-0.6107653E-05) number of electron 338.0000011 magnetization augmentation part 48.4909100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 2.5540 2.2550 1.0136 1.0136 1.3705 1.3263 0.9687 0.9687 0.8989 free energy = -0.309595337084E+03 energy without entropy= -0.309622850167E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 11) --------------------------------------- eigenvalue-minimisations : 2433 total energy-change (2. order) : 0.1564067E-04 (-0.2028672E-05) number of electron 338.0000011 magnetization augmentation part 48.4908975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3755 2.4128 2.2871 2.2871 1.0344 1.0344 0.9887 0.9887 0.9079 0.9068 0.9068 free energy = -0.309595321444E+03 energy without entropy= -0.309622895597E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 12) --------------------------------------- eigenvalue-minimisations : 2280 total energy-change (2. order) : 0.5175425E-06 (-0.1796572E-05) number of electron 338.0000011 magnetization augmentation part 48.4908975 magnetization free energy = -0.309595320926E+03 energy without entropy= -0.309622933066E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.5573 2 -57.4472 3 -60.5052 4 -58.6462 5 -58.4779 6 -60.7687 7 -58.9841 8 -58.7776 9 -58.6513 10 -58.7749 11 -59.2086 12 -58.8660 13 -58.8952 14 -59.4703 15 -58.7438 16 -58.8412 17 -57.8314 18 -58.3681 19 -81.6139 20 -81.4707 21 -80.7750 22 -81.2316 23 -81.0690 24 -81.2643 25 -81.5306 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-.438E+00 -.628E+01 0.425E+00 0.675E-03 0.695E-03 0.782E-04 ----------------------------------------------------------------------------------------------- 0.381E+02 -.885E+02 -.589E+01 0.743E-12 0.831E-12 -.632E-12 -.381E+02 0.885E+02 0.584E+01 0.591E-01 0.292E-01 0.480E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.26372 4.74863 6.94973 0.454786 0.182478 0.599321 2.14143 5.70955 7.39876 0.456293 -0.032038 0.017197 2.51740 5.13336 0.79992 0.038637 0.170923 0.502390 2.30183 4.43916 4.64630 0.245206 0.109785 -0.134623 3.35842 3.94114 5.58009 -0.188070 -0.113991 -0.064191 3.90177 1.55537 6.03837 0.038848 0.043316 -0.079758 0.42090 3.04751 6.80516 -0.284262 0.627730 0.544456 0.90701 3.84208 5.02721 -0.504110 -0.061770 -0.268707 7.36324 3.85665 8.49503 0.235102 -0.368061 0.245398 7.94784 2.79646 7.40078 0.473299 0.279736 0.100184 7.83216 6.39800 7.56933 0.648994 -1.333007 0.293718 6.85320 5.32292 8.09404 0.917563 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-0.391823 0.633706 8.67171 0.68315 2.18447 -0.242281 0.224177 -0.577853 6.80416 1.13024 3.35699 0.462908 1.006252 -0.100185 1.22064 0.69427 4.36890 -0.147812 0.239060 -0.566900 8.34100 1.15947 5.61221 0.391632 0.211771 -1.108353 2.07066 5.85028 8.78648 0.649032 0.274043 0.124470 3.07923 2.58208 5.62726 -0.228864 -0.247423 0.396119 1.19144 5.46317 7.01655 -0.073916 -0.248432 0.141385 8.26027 2.41663 3.20586 0.386670 -0.012859 -0.243771 ----------------------------------------------------------------------------------- total drift: -0.011843 0.000775 0.003299 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -309.5953209263 eV energy without entropy= -309.6229330660 energy(sigma->0) = -309.60452497 d Force = 0.9839025E+00[ 0.658E+00, 0.131E+01] d Energy = 0.9935970E+00-0.969E-02 d Force = 0.2207655E+03[ 0.217E+03, 0.225E+03] d Ewald = 0.2207781E+03-0.126E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.993597 1 .order -0.983903 -1.309736 -0.658069 (g-gl).g = 0.365E+01 g.g = 0.359E+01 gl.gl = 0.376E+01 g(Force) = 0.359E+01 g(Stress)= 0.000E+00 ortho =-0.177E-01 gamma = 0.97169 trial = 0.36612 opt step = 0.68306 (harmonic = 0.73583) maximal distance =0.12735044 next E = -309.886444 (d E = -1.28472) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3960248E+00 (-0.3313233E+02) number of electron 338.0000014 magnetization augmentation part 48.5339209 magnetization free energy = -0.309199296617E+03 energy without entropy= -0.309225416207E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 2) --------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) :-0.7152735E+00 (-0.8187151E+00) number of electron 338.0000013 magnetization augmentation part 48.5894249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8486 0.8486 free energy = -0.309914570087E+03 energy without entropy= -0.309938483941E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 3) --------------------------------------- eigenvalue-minimisations : 3882 total energy-change (2. order) : 0.7111307E-02 (-0.1231007E-01) number of electron 338.0000013 magnetization augmentation part 48.5451220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4276 1.0080 1.8473 free energy = -0.309907458780E+03 energy without entropy= -0.309931517590E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 4) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) :-0.4776650E-02 (-0.7132847E-02) number of electron 338.0000013 magnetization augmentation part 48.5194108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 2.2533 0.8541 0.7587 free energy = -0.309912235430E+03 energy without entropy= -0.309936308338E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 5) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) :-0.7846801E-03 (-0.1632677E-02) number of electron 338.0000013 magnetization augmentation part 48.5253079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2860 2.4363 0.9207 0.9207 0.8663 free energy = -0.309913020110E+03 energy without entropy= -0.309937034379E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 6) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) : 0.7457633E-03 (-0.5355425E-03) number of electron 338.0000013 magnetization augmentation part 48.5255151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2091 2.4687 1.0304 1.0304 0.7581 0.7581 free energy = -0.309912274347E+03 energy without entropy= -0.309936246865E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 7) --------------------------------------- eigenvalue-minimisations : 3828 total energy-change (2. order) : 0.6836297E-04 (-0.1202060E-03) number of electron 338.0000013 magnetization augmentation part 48.5282109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2380 2.4726 1.0074 1.0074 1.1359 1.1359 0.6688 free energy = -0.309912205984E+03 energy without entropy= -0.309936170994E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 8) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) : 0.4389697E-04 (-0.1220493E-04) number of electron 338.0000013 magnetization augmentation part 48.5297661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2761 2.5012 1.6456 1.2362 0.9854 0.9854 0.9462 0.6329 free energy = -0.309912162087E+03 energy without entropy= -0.309936116742E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 9) --------------------------------------- eigenvalue-minimisations : 3693 total energy-change (2. order) : 0.3973892E-05 (-0.6542379E-05) number of electron 338.0000013 magnetization augmentation part 48.5297661 magnetization free energy = -0.309912158113E+03 energy without entropy= -0.309936111014E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4701 2 -57.3671 3 -60.4181 4 -58.5968 5 -58.4492 6 -60.7865 7 -58.9779 8 -58.8254 9 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0.160E+02 -.687E-02 -.709E-02 -.791E-02 0.120E+02 -.781E+01 -.705E+01 -.181E+02 0.614E+01 0.493E+01 0.630E+01 0.148E+01 0.228E+01 0.155E-03 0.301E-04 -.951E-03 0.212E+02 -.543E+02 0.573E+02 -.203E+02 0.606E+02 -.580E+02 -.453E+00 -.625E+01 0.461E+00 0.122E-02 -.165E-02 0.741E-03 ----------------------------------------------------------------------------------------------- 0.435E+02 -.912E+02 -.149E+02 -.817E-13 0.846E-12 -.753E-12 -.436E+02 0.913E+02 0.151E+02 0.424E-01 -.720E-01 -.218E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.27661 4.76277 6.94990 0.490423 -0.040762 0.676943 2.15058 5.71526 7.40444 0.259769 -0.341612 -0.169623 2.52423 5.14290 0.81468 0.415151 0.327165 0.630129 2.32514 4.42552 4.63363 -0.166981 -0.119882 0.693854 3.38435 3.93020 5.60074 -0.826838 0.620855 -0.897084 3.91734 1.55144 6.03595 0.055626 -0.135446 -0.019950 0.41525 3.03802 6.81125 -0.820035 0.696939 0.379996 0.91048 3.80246 5.00067 0.121395 1.977707 0.922481 7.36801 3.85399 8.51510 -0.012343 -0.603592 0.283850 7.92059 2.78582 7.41643 1.018657 0.278206 0.356303 7.80726 6.39401 7.58620 1.284787 -0.550452 -0.117279 6.86400 5.30848 8.11288 0.255891 -0.340348 0.233447 7.19509 6.33631 4.78884 -0.133677 1.276372 0.189113 8.10141 5.97736 5.99757 -2.910640 -2.031073 1.362300 8.74114 8.26032 4.64589 -0.295259 0.319413 -0.166155 7.21965 7.82050 4.66146 -0.836448 -0.537594 0.708640 8.17094 1.34854 3.26050 -0.279281 0.052579 -0.687282 8.88822 0.66396 4.42331 -0.104334 0.393352 -0.612612 3.41899 3.74942 7.86697 0.438707 0.522878 0.264063 4.26489 5.68987 7.02324 -0.585376 -0.124393 -0.338446 2.42779 6.96576 6.93099 -0.041198 0.514056 0.142354 1.98824 3.90797 0.95649 -0.440961 0.216331 0.148540 2.14513 5.94025 1.87287 0.197521 -0.496754 -0.400962 3.87152 4.94243 0.89483 -0.159086 0.604798 0.256268 2.51708 3.96020 3.37895 0.801011 0.008402 0.129312 2.39370 5.77527 4.61283 -0.075935 0.132769 -0.226191 4.57177 4.14313 5.02971 1.083703 -0.017293 -0.201819 5.06021 1.57223 5.34986 0.506943 -0.163513 -0.410116 3.26441 0.41770 5.74960 -0.055024 -0.228962 -0.019422 4.19382 1.54885 7.34351 0.232808 -0.202365 0.455475 1.09891 1.90439 6.84457 0.250953 -0.089806 0.312958 0.85428 3.80568 7.86334 0.219650 -0.814977 -0.607161 0.89981 2.70508 4.37510 0.354847 -2.613195 -1.155394 0.09747 4.56651 4.18188 0.191702 -0.624431 0.201442 6.19070 3.20511 8.79405 -0.563795 0.213197 0.638416 8.08769 3.84543 0.61580 0.295286 0.115710 0.208801 8.05150 1.63315 8.15578 -0.081854 0.206398 -0.234632 6.94082 2.63084 6.52369 -0.310393 -0.317165 0.123240 7.58741 7.68811 7.85810 -0.929189 -0.350026 -0.139224 -0.10705 6.11026 8.32488 -0.177512 0.475632 -0.288359 6.16453 5.84968 0.09540 -0.224923 -0.128233 0.316399 6.11318 4.96568 7.07609 -0.727512 -0.405560 0.042068 7.64446 5.97117 3.57906 0.067355 -0.999292 -0.978460 5.96407 5.85088 4.90655 -0.323963 0.386842 0.078333 7.96928 4.58086 6.05579 -0.311282 1.182734 0.047542 0.29133 6.16493 5.71606 2.202310 0.164973 -0.505770 0.37054 8.22430 5.88031 -1.050316 0.247813 0.003454 0.44825 7.57193 3.75394 -0.474577 -0.143720 -0.251655 6.55963 8.31716 5.76651 0.130182 0.449417 -0.761612 6.49177 8.07219 3.53041 0.499731 -0.307206 0.498310 8.65571 0.69666 2.16095 -0.206680 0.162066 -0.681836 6.80964 1.17437 3.35021 0.301994 0.798383 -0.084167 1.21675 0.67128 4.32305 0.137465 0.388714 -0.428530 8.34794 1.18755 5.56762 0.269382 0.319452 -0.691389 2.09222 5.85103 8.79439 0.569335 0.270532 0.283782 3.10389 2.58189 5.63133 -0.263350 -0.407166 0.524174 1.18601 5.47274 7.04092 0.256337 -0.185549 0.152019 8.27485 2.43160 3.18399 0.479843 -0.003323 -0.188877 ----------------------------------------------------------------------------------- total drift: 0.003972 -0.002441 -0.021195 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -309.9121581129 eV energy without entropy= -309.9361110138 energy(sigma->0) = -309.92014241 d Force = 0.3138035E+00[ 0.579E-01, 0.570E+00] d Energy = 0.3168372E+00-0.303E-02 d Force = 0.1841718E+03[ 0.181E+03, 0.187E+03] d Ewald = 0.1841808E+03-0.895E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4657963E+00 (-0.5796968E+02) number of electron 337.9999995 magnetization augmentation part 48.5219907 magnetization free energy = -0.309446365798E+03 energy without entropy= -0.309470244566E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 2) --------------------------------------- eigenvalue-minimisations : 3846 total energy-change (2. order) :-0.1415162E+01 (-0.1598808E+01) number of electron 337.9999995 magnetization augmentation part 48.6150124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8054 0.8054 free energy = -0.310861528079E+03 energy without entropy= -0.310885458601E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 3) --------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) : 0.2519155E-01 (-0.2236997E-01) number of electron 337.9999995 magnetization augmentation part 48.5358573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 0.9952 1.7436 free energy = -0.310836336531E+03 energy without entropy= -0.310860281967E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 4) --------------------------------------- eigenvalue-minimisations : 3846 total energy-change (2. order) :-0.4929210E-02 (-0.1453850E-01) number of electron 337.9999995 magnetization augmentation part 48.4866087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2689 2.1935 0.8066 0.8066 free energy = -0.310841265742E+03 energy without entropy= -0.310866059322E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 5) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) :-0.1943259E-02 (-0.3363839E-02) number of electron 337.9999995 magnetization augmentation part 48.4960870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 2.3969 0.9235 0.9235 0.8596 free energy = -0.310843209001E+03 energy without entropy= -0.310868129867E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 6) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) : 0.1310503E-02 (-0.1074817E-02) number of electron 337.9999995 magnetization augmentation part 48.4977140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2179 2.4719 1.0383 1.0383 0.7704 0.7704 free energy = -0.310841898498E+03 energy without entropy= -0.310866886455E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 7) --------------------------------------- eigenvalue-minimisations : 3810 total energy-change (2. order) : 0.1846858E-03 (-0.3266707E-03) number of electron 337.9999995 magnetization augmentation part 48.5024742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2123 2.4470 1.0159 1.0159 1.0982 1.0982 0.5984 free energy = -0.310841713812E+03 energy without entropy= -0.310866730556E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 8) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) : 0.7448734E-04 (-0.3194028E-04) number of electron 337.9999995 magnetization augmentation part 48.5052904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2314 2.4759 1.3064 1.3064 1.0239 1.0239 0.8732 0.6105 free energy = -0.310841639324E+03 energy without entropy= -0.310866711235E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 9) --------------------------------------- eigenvalue-minimisations : 3693 total energy-change (2. order) : 0.9027881E-05 (-0.1189137E-04) number of electron 337.9999995 magnetization augmentation part 48.5047204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2584 2.5450 1.7951 1.0341 1.0341 1.1663 0.9434 0.9434 0.6061 free energy = -0.310841630297E+03 energy without entropy= -0.310866794374E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 10) --------------------------------------- eigenvalue-minimisations : 3009 total energy-change (2. order) : 0.6000617E-05 (-0.3394738E-05) number of electron 337.9999995 magnetization augmentation part 48.5047204 magnetization free energy = -0.310841624296E+03 energy without entropy= -0.310866865997E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.5534 2 -57.3853 3 -60.4130 4 -58.6242 5 -58.4514 6 -60.7615 7 -59.1088 8 -58.7548 9 -58.8253 10 -58.8950 11 -59.2083 12 -58.9051 13 -58.8496 14 -59.4016 15 -58.6929 16 -58.8080 17 -57.7938 18 -58.3846 19 -81.5684 20 -81.5491 21 -80.7240 22 -81.2135 23 -81.0770 24 -81.0302 25 -81.5922 26 -81.7861 27 -81.5682 28 -81.4930 29 -81.4635 30 -81.5059 31 -81.9798 32 -82.4386 33 -82.0582 34 -81.8205 35 -81.3487 36 -81.8488 37 -81.5125 38 -81.6780 39 -81.9042 40 -82.2522 41 -81.7108 42 -81.7535 43 -81.8237 44 -81.8551 45 -82.6176 46 -82.5820 47 -81.4115 48 -81.6321 49 -81.8273 50 -81.7421 51 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pseudopotential strength for first ion, spin component: 1 10.218 13.589 -0.001 0.006 0.008 0.001 -0.017 -0.026 13.589 18.071 -0.001 0.007 0.011 0.002 -0.023 -0.034 -0.001 -0.001 -4.380 0.007 -0.007 8.582 -0.014 0.014 0.006 0.007 0.007 -4.372 -0.002 -0.014 8.568 0.004 0.008 0.011 -0.007 -0.002 -4.372 0.014 0.004 8.568 0.001 0.002 8.582 -0.014 0.014 -18.956 0.028 -0.028 -0.017 -0.023 -0.014 8.568 0.004 0.028 -18.929 -0.009 -0.026 -0.034 0.014 0.004 8.568 -0.028 -0.009 -18.928 total augmentation occupancy for first ion, spin component: 1 7.572 -3.567 0.117 0.267 0.264 0.020 0.060 0.070 -3.567 1.896 -0.056 -0.252 -0.291 -0.011 -0.042 -0.050 0.117 -0.056 1.489 0.112 -0.089 0.152 -0.005 0.009 0.267 -0.252 0.112 1.437 -0.073 -0.005 0.122 -0.004 0.264 -0.291 -0.089 -0.073 1.487 0.009 -0.004 0.128 0.020 -0.011 0.152 -0.005 0.009 0.019 -0.002 0.003 0.060 -0.042 -0.005 0.122 -0.004 -0.002 0.013 -0.000 0.070 -0.050 0.009 -0.004 0.128 0.003 -0.000 0.014 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 605.88150 605.88150 605.88150 Ewald 1155.96529 -733.33823 -6380.30775 -65.28057 83.70263 -99.67511 Hartree 9523.76760 7631.80824 2578.38346 -21.97612 -26.76350 -89.15382 E(xc) -1779.30193 -1778.49161 -1779.41927 -0.32224 0.59715 -0.03408 Local -15886.96277-12100.23353 -1388.89746 84.16109 -13.67223 194.41851 n-local -1556.19225 -1557.72601 -1550.84930 -0.93806 1.26081 0.11735 augment 647.36289 650.92880 644.79143 -0.29488 -6.22010 -0.05093 Kinetic 7298.01432 7289.73350 7247.21659 6.58837 -40.68672 -3.20465 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 8.5346464 8.5626605 -23.2007967 1.9375904 -1.7819604 2.4172744 in kB 18.5117291 18.5724918 -50.3227484 4.2026520 -3.8650891 5.2430912 external PRESSURE = -4.4128425 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.148E+02 -.222E+02 0.202E+01 -.234E+02 0.226E+02 -.791E+01 0.869E+01 -.856E+00 0.590E+01 0.375E-03 -.120E-02 0.919E-03 -.177E+02 -.739E+02 -.664E+02 0.118E+02 0.659E+02 0.607E+02 0.614E+01 0.801E+01 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(eV/Angst) ----------------------------------------------------------------------------------- 3.30019 4.77753 6.96306 0.054837 -0.436819 0.010117 2.16562 5.71499 7.40742 0.162542 0.016846 0.210484 2.53971 5.15967 0.84299 0.509714 0.095365 0.434231 2.34757 4.40823 4.63300 -0.678894 -0.085839 0.561656 3.39701 3.93009 5.60623 -0.055786 0.515452 -0.950699 3.93554 1.54452 6.03291 0.289088 -0.339555 0.076917 0.39331 3.04096 6.82524 -0.605427 -0.317960 -0.344287 0.91664 3.79684 4.98919 0.537309 -0.165606 0.036818 7.37302 3.83949 8.54262 -0.449439 -0.560143 0.389398 7.91017 2.77946 7.44048 0.416147 -0.071618 0.244637 7.80453 6.37906 7.60250 0.448145 0.403868 -0.329903 6.88078 5.28608 8.13806 -0.825029 -0.176661 0.270068 7.17850 6.36620 4.77780 -0.209967 0.035199 0.540319 8.05356 5.94420 6.00184 -0.534781 0.095653 0.726785 8.71710 8.27474 4.62697 -0.285923 -0.287805 -0.066183 7.19410 7.82882 4.64896 0.052420 0.035952 0.485305 8.17142 1.36647 3.22614 0.234549 0.215687 -0.514193 8.89127 0.66877 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5.64587 -0.158364 0.091524 0.448232 1.18496 5.47970 7.07062 0.460053 -0.126870 0.020059 8.30009 2.44800 3.15632 0.581761 -0.021016 -0.192001 ----------------------------------------------------------------------------------- total drift: 0.005634 -0.002922 0.006319 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -310.8416242959 eV energy without entropy= -310.8668659967 energy(sigma->0) = -310.85003820 d Force = 0.9345240E+00[ 0.521E+00, 0.135E+01] d Energy = 0.9294662E+00 0.506E-02 d Force = 0.2842757E+03[ 0.279E+03, 0.290E+03] d Ewald = 0.2842705E+03 0.522E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.929466 1 .order -0.934524 -1.347978 -0.521070 (g-gl).g = 0.315E+01 g.g = 0.323E+01 gl.gl = 0.359E+01 g(Force) = 0.323E+01 g(Stress)= 0.000E+00 ortho = 0.183E+00 gamma = 0.87648 trial = 0.39760 opt step = 0.66452 (harmonic = 0.64815) maximal distance =0.11680607 next E = -311.014996 (d E = -1.10284) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4005800E+00 (-0.2615360E+02) number of electron 337.9999992 magnetization augmentation part 48.4962209 magnetization free energy = -0.310441050309E+03 energy without entropy= -0.310466929737E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 2) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) :-0.5720391E+00 (-0.6480526E+00) number of electron 337.9999992 magnetization augmentation part 48.5467081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8465 0.8465 free energy = -0.311013089429E+03 energy without entropy= -0.311038592468E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 3) --------------------------------------- eigenvalue-minimisations : 3846 total energy-change (2. order) : 0.6561035E-02 (-0.8789830E-02) number of electron 337.9999992 magnetization augmentation part 48.5048587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4303 0.9972 1.8633 free energy = -0.311006528395E+03 energy without entropy= -0.311033136251E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 4) --------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) :-0.3873402E-02 (-0.5632624E-02) number of electron 337.9999992 magnetization augmentation part 48.4803213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2817 2.2456 0.8604 0.7391 free energy = -0.311010401796E+03 energy without entropy= -0.311039412026E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 5) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) :-0.3710147E-03 (-0.1654399E-02) number of electron 337.9999992 magnetization augmentation part 48.4858153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2157 2.3697 0.8418 0.8256 0.8256 free energy = -0.311010772811E+03 energy without entropy= -0.311041094964E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 6) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) : 0.7083396E-03 (-0.3929348E-03) number of electron 337.9999992 magnetization augmentation part 48.4866723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1893 2.4636 1.0269 1.0269 0.6612 0.7680 free energy = -0.311010064471E+03 energy without entropy= -0.311041112744E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 7) --------------------------------------- eigenvalue-minimisations : 3846 total energy-change (2. order) : 0.3783791E-03 (-0.1429666E-03) number of electron 337.9999992 magnetization augmentation part 48.4891784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1692 2.4498 1.0491 1.0491 0.9549 0.9549 0.5575 free energy = -0.311009686092E+03 energy without entropy= -0.311042061614E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 8) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.3115939E-03 (-0.3091521E-04) number of electron 337.9999992 magnetization augmentation part 48.4900483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1178 2.4540 1.0294 1.0294 1.0685 1.0685 0.5875 0.5875 free energy = -0.311009374498E+03 energy without entropy= -0.311043145708E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 9) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) :-0.2386951E-03 (-0.1528828E-04) number of electron 337.9999992 magnetization augmentation part 48.4901105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0822 2.4368 1.0574 1.0574 1.1060 1.1060 0.6030 0.6030 0.6878 free energy = -0.311009613193E+03 energy without entropy= -0.311042287486E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 10) --------------------------------------- eigenvalue-minimisations : 4449 total energy-change (2. order) :-0.3969456E-03 (-0.5300008E-04) number of electron 337.9999992 magnetization augmentation part 48.4907413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4240 3.8758 2.4681 1.1990 1.1990 1.0781 1.0781 0.6726 0.6726 0.5730 free energy = -0.311010010139E+03 energy without entropy= -0.311040240968E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 11) --------------------------------------- eigenvalue-minimisations : 4503 total energy-change (2. order) :-0.1050149E-02 (-0.2424355E-03) number of electron 337.9999992 magnetization augmentation part 48.4910394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3074 2.0218 2.0218 2.4531 1.0792 1.0792 1.2003 1.2003 0.7232 0.7232 0.5723 free energy = -0.311011060288E+03 energy without entropy= -0.311037166657E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 12) --------------------------------------- eigenvalue-minimisations : 3675 total energy-change (2. order) : 0.1639912E-03 (-0.1421843E-03) number of electron 337.9999992 magnetization augmentation part 48.4908458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2508 2.3419 2.3419 2.4513 1.0702 1.0702 1.1826 1.1826 0.7370 0.6364 0.5702 0.1742 free energy = -0.311010896297E+03 energy without entropy= -0.311037779968E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 13) --------------------------------------- eigenvalue-minimisations : 4620 total energy-change (2. order) : 0.5156329E-03 (-0.5775229E-04) number of electron 337.9999992 magnetization augmentation part 48.4908180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5133 3.7779 3.7779 2.4516 1.4415 1.2826 1.0354 1.0354 0.8278 0.8278 0.5737 0.5641 0.5641 free energy = -0.311010380664E+03 energy without entropy= -0.311038890675E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 14) --------------------------------------- eigenvalue-minimisations : 4656 total energy-change (2. order) : 0.3318828E-02 (-0.1064278E-02) number of electron 337.9999992 magnetization augmentation part 48.4902749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5196 4.3680 4.3680 2.4318 1.5606 1.1660 1.0369 1.0369 0.8270 0.8270 0.5822 0.5822 0.5727 0.3958 free energy = -0.311007061836E+03 energy without entropy= -0.311045088739E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 15) --------------------------------------- eigenvalue-minimisations : 3810 total energy-change (2. order) :-0.2993927E-02 (-0.3050764E-02) number of electron 337.9999992 magnetization augmentation part 48.4890735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3604 3.6358 3.6358 2.5080 1.6971 1.2136 1.0584 1.0584 0.9184 0.9184 0.6784 0.5786 0.4836 0.4836 0.1780 free energy = -0.311010055763E+03 energy without entropy= -0.311046993335E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 16) --------------------------------------- eigenvalue-minimisations : 4458 total energy-change (2. order) : 0.1871973E-02 (-0.5286855E-02) number of electron 337.9999992 magnetization augmentation part 48.4910358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2698 3.6356 3.6356 2.5080 1.6972 1.2136 1.0584 1.0584 0.9184 0.9184 0.6784 0.5786 0.4836 0.4836 0.1780 0.0007 free energy = -0.311008183790E+03 energy without entropy= -0.311045087820E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 17) --------------------------------------- eigenvalue-minimisations : 3585 total energy-change (2. order) :-0.2797535E-03 (-0.3320548E-03) number of electron 337.9999992 magnetization augmentation part 48.4907043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3065 3.8348 3.8348 2.5557 1.8425 1.0720 1.0720 1.1693 0.5815 0.5815 0.9106 0.9106 0.7048 0.7048 0.5697 0.3740 0.1849 free energy = -0.311008463543E+03 energy without entropy= -0.311045563157E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 18) --------------------------------------- eigenvalue-minimisations : 4071 total energy-change (2. order) : 0.5344603E-03 (-0.2256513E-04) number of electron 337.9999992 magnetization augmentation part 48.4905226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 3.6952 3.6952 2.4957 2.2201 1.4111 1.4111 1.0363 1.0363 0.9789 0.9789 0.8032 0.5134 0.5134 0.5739 0.4861 0.4861 0.1773 free energy = -0.311007929083E+03 energy without entropy= -0.311045806902E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 19) --------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) : 0.3684937E-03 (-0.2138675E-04) number of electron 337.9999992 magnetization augmentation part 48.4902907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2723 3.7111 3.7111 2.5117 2.2102 1.3522 1.3522 1.0337 1.0337 1.0502 1.0502 0.7713 0.4930 0.4930 0.5745 0.5249 0.5249 0.3256 0.1785 free energy = -0.311007560589E+03 energy without entropy= -0.311045591163E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 20) --------------------------------------- eigenvalue-minimisations : 3585 total energy-change (2. order) : 0.7853101E-04 (-0.4805154E-05) number of electron 337.9999992 magnetization augmentation part 48.4901774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2715 3.6862 3.6862 2.4954 2.2350 1.3380 1.3380 0.8476 0.8476 0.9958 0.9958 1.0405 1.0405 0.8090 0.5317 0.5317 0.5720 0.5544 0.4340 0.1779 free energy = -0.311007482058E+03 energy without entropy= -0.311045517842E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 21) --------------------------------------- eigenvalue-minimisations : 2388 total energy-change (2. order) : 0.1068617E-03 (-0.2037802E-05) number of electron 337.9999992 magnetization augmentation part 48.4901340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 3.8606 3.8606 2.7771 2.7771 2.4061 1.4120 1.4120 1.1583 1.1583 1.0130 0.9013 0.9013 0.8190 0.8190 0.5182 0.5182 0.6596 0.5755 0.4132 0.1779 free energy = -0.311007375196E+03 energy without entropy= -0.311045405607E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 22) --------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) :-0.3048415E-03 (-0.9262904E-04) number of electron 337.9999992 magnetization augmentation part 48.4901270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3402 3.8599 3.8599 2.7800 2.7800 2.4055 1.4085 1.4085 1.1587 1.1587 1.0132 0.9015 0.9015 0.8195 0.8195 0.5182 0.5182 0.6596 0.5755 0.4132 0.1779 0.0062 free energy = -0.311007680038E+03 energy without entropy= -0.311045581515E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 23) --------------------------------------- eigenvalue-minimisations : 3675 total energy-change (2. order) :-0.3514933E-04 (-0.1570575E-04) number of electron 337.9999992 magnetization augmentation part 48.4901481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 3.8107 3.8107 2.6773 2.6773 2.3847 1.7499 1.4529 1.1587 1.1587 1.0003 0.9404 0.9404 0.7982 0.7982 0.5178 0.5178 0.6508 0.5758 0.4136 0.3446 0.3446 0.1779 free energy = -0.311007715187E+03 energy without entropy= -0.311045597939E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 24) --------------------------------------- eigenvalue-minimisations : 3342 total energy-change (2. order) : 0.2472053E-03 (-0.9060139E-05) number of electron 337.9999992 magnetization augmentation part 48.4900889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4621 5.9569 3.6325 3.6325 3.0855 2.4633 1.6435 1.6435 1.0401 1.0401 1.0573 1.0573 0.9523 0.9523 0.9071 0.5186 0.5186 0.7232 0.6458 0.6458 0.5750 0.4030 0.3552 0.1779 free energy = -0.311007467982E+03 energy without entropy= -0.311045485928E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 25) --------------------------------------- eigenvalue-minimisations : 4062 total energy-change (2. order) : 0.2730225E-03 (-0.2813020E-04) number of electron 337.9999992 magnetization augmentation part 48.4899664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4569 6.2984 3.6143 3.6143 3.0548 2.3624 1.8881 1.8881 1.0840 1.0840 1.0402 1.0402 0.9664 0.9434 0.9434 0.5186 0.5186 0.7210 0.6031 0.6031 0.6135 0.5655 0.4112 0.4112 0.1779 free energy = -0.311007194960E+03 energy without entropy= -0.311045146618E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 26) --------------------------------------- eigenvalue-minimisations : 3666 total energy-change (2. order) : 0.5653055E-05 (-0.1444907E-04) number of electron 337.9999992 magnetization augmentation part 48.4899542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4488 6.8538 3.6113 3.6113 3.0490 2.3763 1.9590 1.9590 1.0380 1.0380 1.0352 1.0352 0.9349 0.9216 0.9216 0.5185 0.5185 0.7625 0.7625 0.6446 0.5760 0.5710 0.5710 0.4024 0.3700 0.1779 free energy = -0.311007189306E+03 energy without entropy= -0.311045119383E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 27) --------------------------------------- eigenvalue-minimisations : 2253 total energy-change (2. order) : 0.1089822E-05 (-0.1609920E-06) number of electron 337.9999992 magnetization augmentation part 48.4899542 magnetization free energy = -0.311007188217E+03 energy without entropy= -0.311045110922E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.6723 2 -57.4590 3 -60.4502 4 -58.7093 5 -58.5124 6 -60.7610 7 -59.2479 8 -58.7762 9 -58.9417 10 -58.9917 11 -59.2801 12 -58.9680 13 -58.8520 14 -59.4320 15 -58.5451 16 -58.7731 17 -57.5922 18 -58.2148 19 -81.6751 20 -81.7098 21 -80.7580 22 -81.2331 23 -81.1880 24 -81.0421 25 -81.6223 26 -81.8334 27 -81.5240 28 -81.4425 29 -81.4416 30 -81.4793 31 -81.9321 32 -82.7381 33 -81.7739 34 -82.0522 35 -81.3562 36 -81.9658 37 -81.5633 38 -81.6788 39 -81.7618 40 -82.4800 41 -81.6755 42 -81.7648 43 -81.8422 44 -81.8275 45 -83.0263 46 -82.2458 47 -81.3267 48 -81.4783 49 -81.8425 50 -81.7472 51 -80.9217 52 -80.9678 53 -81.0979 54 -81.7310 55 -77.2856 56 -77.9099 57 -38.5712 58 -37.8737 E-fermi : -2.3709 XC(G=0): -7.8381 alpha+bet : -5.8648 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -29.2839 2.00000 2 -28.3998 2.00000 3 -28.2779 2.00000 4 -28.2151 2.00000 5 -28.1003 2.00000 6 -28.0541 2.00000 7 -27.9578 2.00000 8 -27.8237 2.00000 9 -27.7295 2.00000 10 -27.6364 2.00000 11 -27.3970 2.00000 12 -27.2505 2.00000 13 -27.1944 2.00000 14 -27.1178 2.00000 15 -26.8605 2.00000 16 -26.5686 2.00000 17 -26.5064 2.00000 18 -26.4421 2.00000 19 -26.3063 2.00000 20 -26.2096 2.00000 21 -26.1633 2.00000 22 -26.1184 2.00000 23 -25.9388 2.00000 24 -25.8733 2.00000 25 -25.8074 2.00000 26 -25.8036 2.00000 27 -25.6989 2.00000 28 -25.6896 2.00000 29 -25.6271 2.00000 30 -25.5383 2.00000 31 -25.5294 2.00000 32 -25.4949 2.00000 33 -25.4805 2.00000 34 -25.3638 2.00000 35 -25.1938 2.00000 36 -25.0757 2.00000 37 -23.1308 2.00000 38 -22.3958 2.00000 39 -16.4032 2.00000 40 -16.2838 2.00000 41 -15.7419 2.00000 42 -15.2784 2.00000 43 -14.9851 2.00000 44 -14.8303 2.00000 45 -13.8906 2.00000 46 -13.6892 2.00000 47 -13.4039 2.00000 48 -13.1881 2.00000 49 -13.1075 2.00000 50 -12.4505 2.00000 51 -12.1700 2.00000 52 -11.8603 2.00000 53 -11.6020 2.00000 54 -11.3932 2.00000 55 -11.3661 2.00000 56 -11.1313 2.00000 57 -11.0334 2.00000 58 -10.9479 2.00000 59 -10.8180 2.00000 60 -10.7209 2.00000 61 -10.5439 2.00000 62 -10.4576 2.00000 63 -10.3191 2.00000 64 -10.2116 2.00000 65 -10.1682 2.00000 66 -10.0420 2.00000 67 -10.0025 2.00000 68 -9.9541 2.00000 69 -9.9042 2.00000 70 -9.7979 2.00000 71 -9.7473 2.00000 72 -9.6426 2.00000 73 -9.5447 2.00000 74 -9.4886 2.00000 75 -9.4762 2.00000 76 -9.4173 2.00000 77 -9.3452 2.00000 78 -9.3063 2.00000 79 -9.2753 2.00000 80 -9.1977 2.00000 81 -9.1436 2.00000 82 -9.0998 2.00000 83 -9.0282 2.00000 84 -8.8994 2.00000 85 -8.7326 2.00000 86 -8.6925 2.00000 87 -8.6177 2.00000 88 -8.5563 2.00000 89 -8.4328 2.00000 90 -8.3865 2.00000 91 -8.2588 2.00000 92 -8.1351 2.00000 93 -7.8972 2.00000 94 -7.7461 2.00000 95 -7.3436 2.00000 96 -7.2030 2.00000 97 -7.0722 2.00000 98 -6.8980 2.00000 99 -6.8053 2.00000 100 -6.7525 2.00000 101 -6.6064 2.00000 102 -6.5645 2.00000 103 -6.4893 2.00000 104 -6.3971 2.00000 105 -6.3565 2.00000 106 -6.2915 2.00000 107 -6.2377 2.00000 108 -6.2213 2.00000 109 -6.0942 2.00000 110 -6.0496 2.00000 111 -6.0102 2.00000 112 -5.9878 2.00000 113 -5.9257 2.00000 114 -5.9011 2.00000 115 -5.8709 2.00000 116 -5.8313 2.00000 117 -5.7667 2.00000 118 -5.7476 2.00000 119 -5.6767 2.00000 120 -5.6543 2.00000 121 -5.6123 2.00000 122 -5.5752 2.00000 123 -5.5727 2.00000 124 -5.4929 2.00000 125 -5.4679 2.00000 126 -5.4011 2.00000 127 -5.3738 2.00000 128 -5.2976 2.00000 129 -5.2522 2.00000 130 -5.2301 2.00000 131 -5.1791 2.00000 132 -5.1463 2.00000 133 -5.0921 2.00000 134 -5.0617 2.00000 135 -5.0231 2.00000 136 -4.9689 2.00000 137 -4.9437 2.00000 138 -4.8861 2.00000 139 -4.8580 2.00000 140 -4.8163 2.00000 141 -4.7769 2.00000 142 -4.7137 2.00000 143 -4.6842 2.00000 144 -4.6526 2.00000 145 -4.6089 2.00000 146 -4.5836 2.00000 147 -4.5324 2.00000 148 -4.4956 2.00000 149 -4.4632 2.00000 150 -4.3865 2.00000 151 -4.3405 2.00000 152 -4.2829 2.00000 153 -4.2270 2.00000 154 -4.1669 2.00000 155 -4.0906 2.00000 156 -4.0473 2.00000 157 -3.9767 2.00000 158 -3.9248 2.00000 159 -3.9059 2.00000 160 -3.7698 2.00000 161 -3.7396 2.00000 162 -3.6281 2.00000 163 -3.4371 2.00000 164 -3.2836 2.00000 165 -3.0409 2.00002 166 -2.9272 2.00060 167 -2.6065 2.07019 168 -2.5432 2.00829 169 -2.5111 1.92036 170 1.8915 -0.00000 171 3.3407 0.00000 172 4.0258 0.00000 173 4.2239 0.00000 174 4.3507 0.00000 175 4.4334 0.00000 176 4.5326 0.00000 177 5.0247 0.00000 178 5.2300 0.00000 179 5.4103 0.00000 180 5.4329 0.00000 181 5.6274 0.00000 182 5.8086 0.00000 183 5.9039 0.00000 184 6.0169 0.00000 185 6.3044 0.00000 186 6.4098 0.00000 187 6.6583 0.00000 188 6.8691 0.00000 189 6.8862 0.00000 190 6.9649 0.00000 191 7.1252 0.00000 192 7.1947 0.00000 193 7.4077 0.00000 194 7.4349 0.00000 195 7.5409 0.00000 196 7.5896 0.00000 197 7.6965 0.00000 198 7.7599 0.00000 199 7.8638 0.00000 200 7.9482 0.00000 201 8.0334 0.00000 202 8.2458 0.00000 203 8.2994 0.00000 204 8.3529 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -29.2830 2.00000 2 -28.3989 2.00000 3 -28.2890 2.00000 4 -28.2165 2.00000 5 -28.1059 2.00000 6 -28.0357 2.00000 7 -27.9797 2.00000 8 -27.8239 2.00000 9 -27.7195 2.00000 10 -27.6320 2.00000 11 -27.3971 2.00000 12 -27.2422 2.00000 13 -27.2040 2.00000 14 -27.1147 2.00000 15 -26.8570 2.00000 16 -26.5663 2.00000 17 -26.5059 2.00000 18 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7.80270 6.36903 7.61344 -0.143487 0.971367 -0.510337 6.89205 5.27104 8.15497 -1.484194 -0.052816 0.321434 7.16736 6.38626 4.77039 -0.244711 -0.854351 0.761212 8.02145 5.92194 6.00471 0.658843 1.898544 0.390873 8.70097 8.28443 4.61426 -0.281085 -0.573937 -0.001855 7.17695 7.83440 4.64056 0.691459 0.451733 0.303777 8.17174 1.37850 3.20307 0.699778 0.392284 -0.286950 8.89332 0.67199 4.36047 -0.410063 0.414874 -1.596256 3.47200 3.78939 7.88660 0.537696 0.267628 0.633031 4.26929 5.71113 6.98440 0.524495 0.420326 -0.214797 2.45998 6.98084 6.95062 -0.422613 0.062907 0.097272 2.01118 3.93607 1.00994 -0.578616 0.031635 -0.196116 2.16914 5.96184 1.88050 -0.407087 0.207028 0.466021 3.88699 4.97762 1.01163 0.233710 0.340337 -0.188548 2.57915 3.93248 3.38350 0.828314 -0.055765 0.144188 2.34584 5.73710 4.57510 0.345328 0.541747 0.010815 4.62204 4.15082 5.01051 -0.272889 -0.399747 0.441003 5.10563 1.51897 5.33483 -0.274308 0.087597 -0.006577 3.26223 0.42603 5.72808 0.094440 -0.242145 0.135404 4.22779 1.52316 7.35174 0.178323 -0.201490 -0.070457 1.06667 1.88196 6.83018 -0.143556 0.533905 0.392591 0.85476 3.77576 7.83777 0.622121 0.107792 0.449425 1.00171 2.61117 4.34000 0.052726 1.504158 0.802376 0.12849 4.49975 4.15876 -0.389069 -0.404401 -0.012525 6.16008 3.22185 8.84638 0.133522 0.205686 0.551212 8.08932 3.81501 0.66440 0.376894 0.099233 0.052135 8.00503 1.61052 8.18916 0.268813 0.432937 -0.397387 6.87013 2.61477 6.59443 0.708040 -0.132301 0.159666 7.48568 7.69581 7.89584 -0.418753 -1.858032 -0.535047 -0.09781 6.16802 8.28365 0.592958 0.338743 0.308674 6.13455 5.80939 0.14333 0.688137 -0.506605 -0.613047 6.11318 4.91357 7.09694 -0.201456 0.052662 1.106418 7.63060 5.94127 3.58982 -0.069713 -0.727907 -0.668675 5.92403 5.90699 4.90667 -0.263896 0.524523 -0.079870 7.92633 4.61933 6.03651 -0.397721 -1.699418 -0.277044 0.29955 6.14446 5.71385 -0.653023 -0.440916 0.214476 0.26257 8.22605 5.87367 -0.784737 0.474301 -0.004108 0.42414 7.54576 3.75249 -0.752960 0.198731 -0.046052 6.53021 8.34565 5.71164 -0.221073 0.649783 0.121710 6.49523 8.09911 3.51228 -0.115615 0.056835 -0.441831 8.61970 0.72667 2.09588 -0.253369 -0.056518 -1.010559 6.82941 1.28106 3.33505 -0.732889 0.095018 -0.135055 1.21402 0.64150 4.22506 0.381819 -0.427815 -0.280577 8.36934 1.24941 5.46352 -0.095287 0.675188 0.395399 2.15009 5.86108 8.81801 0.310084 0.328538 -0.208430 3.14076 2.56848 5.65563 -0.123090 0.474244 0.396219 1.18425 5.48437 7.09056 0.582309 -0.095876 -0.075037 8.31703 2.45900 3.13774 0.634949 -0.089452 -0.216150 ----------------------------------------------------------------------------------- total drift: -0.004137 0.010456 0.003746 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -311.0071882167 eV energy without entropy= -311.0451109225 energy(sigma->0) = -311.01982912 d Force = 0.1682768E+00[-0.133E-01, 0.350E+00] d Energy = 0.1655639E+00 0.271E-02 d Force = 0.1847211E+03[ 0.182E+03, 0.187E+03] d Ewald = 0.1847202E+03 0.845E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7493175E+00 (-0.6600681E+02) number of electron 337.9999980 magnetization augmentation part 48.4746052 magnetization free energy = -0.310257871786E+03 energy without entropy= -0.310294091321E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 2) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) :-0.1539013E+01 (-0.1766836E+01) number of electron 337.9999981 magnetization augmentation part 48.5874253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8088 0.8088 free energy = -0.311796885256E+03 energy without entropy= -0.311824666404E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 3) --------------------------------------- eigenvalue-minimisations : 3882 total energy-change (2. order) : 0.1652881E-01 (-0.2724895E-01) number of electron 337.9999981 magnetization augmentation part 48.4921044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3323 0.9916 1.6730 free energy = -0.311780356450E+03 energy without entropy= -0.311806938898E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 4) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.9078321E-02 (-0.1435985E-01) number of electron 337.9999981 magnetization augmentation part 48.4462776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2647 2.1987 0.7976 0.7976 free energy = -0.311789434771E+03 energy without entropy= -0.311814407652E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 5) --------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) :-0.2397456E-02 (-0.3799128E-02) number of electron 337.9999981 magnetization augmentation part 48.4511407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2074 2.3645 0.8245 0.8245 0.8161 free energy = -0.311791832227E+03 energy without entropy= -0.311816685601E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 6) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.1244186E-02 (-0.8666260E-03) number of electron 337.9999981 magnetization augmentation part 48.4546282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1905 2.4882 1.0153 1.0153 0.8003 0.6337 free energy = -0.311790588041E+03 energy without entropy= -0.311814766900E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 7) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.2791396E-03 (-0.3163966E-03) number of electron 337.9999981 magnetization augmentation part 48.4585879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2200 2.4963 1.1086 1.1086 1.0078 1.0078 0.5906 free energy = -0.311790308902E+03 energy without entropy= -0.311814562205E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 8) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.1329251E-03 (-0.3916590E-04) number of electron 337.9999981 magnetization augmentation part 48.4616574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2194 2.5175 1.3218 1.3218 0.9992 0.9992 0.7590 0.6174 free energy = -0.311790175977E+03 energy without entropy= -0.311814398138E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 9) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) : 0.6214961E-04 (-0.1271186E-04) number of electron 337.9999981 magnetization augmentation part 48.4612198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2605 2.5926 1.9563 0.9968 0.9968 0.9818 0.9818 0.9740 0.6038 free energy = -0.311790113827E+03 energy without entropy= -0.311814272859E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 10) --------------------------------------- eigenvalue-minimisations : 3153 total energy-change (2. order) : 0.3587752E-04 (-0.3375665E-05) number of electron 337.9999981 magnetization augmentation part 48.4610356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3193 2.7577 2.3422 1.2080 1.2080 0.9982 0.9982 0.6076 0.8770 0.8770 free energy = -0.311790077949E+03 energy without entropy= -0.311814215299E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 11) --------------------------------------- eigenvalue-minimisations : 3486 total energy-change (2. order) : 0.6526629E-05 (-0.4562679E-05) number of electron 337.9999981 magnetization augmentation part 48.4610356 magnetization free energy = -0.311790071423E+03 energy without entropy= -0.311814185542E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.5591 2 -57.3586 3 -60.4480 4 -58.5939 5 -58.4306 6 -60.7472 7 -59.0925 8 -58.6837 9 -58.8697 10 -58.9435 11 -59.3043 12 -58.8979 13 -58.9039 14 -59.3953 15 -58.6878 16 -58.8361 17 -57.8214 18 -58.4194 19 -81.6654 20 -81.5304 21 -80.6658 22 -81.1554 23 -81.2183 24 -81.1680 25 -81.4394 26 -81.6772 27 -81.5171 28 -81.5014 29 -81.4460 30 -81.4577 31 -81.8679 32 -82.4477 33 -81.8006 34 -81.9725 35 -81.4197 36 -81.9138 37 -81.6453 38 -81.5858 39 -81.9247 40 -82.4328 41 -81.7694 42 -81.7297 43 -81.6706 44 -81.9196 45 -82.8291 46 -82.0420 47 -81.5031 48 -81.5836 49 -81.9791 50 -81.7368 51 -81.1183 52 -81.0581 53 -81.2320 54 -81.7304 55 -77.1529 56 -77.7086 57 -38.4188 58 -38.2151 E-fermi : -2.2654 XC(G=0): -7.8522 alpha+bet : -5.8648 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.9757 2.00000 2 -28.2714 2.00000 3 -28.1820 2.00000 4 -28.1563 2.00000 5 -28.0611 2.00000 6 -28.0175 2.00000 7 -27.9714 2.00000 8 -27.8192 2.00000 9 -27.6719 2.00000 10 -27.5445 2.00000 11 -27.2896 2.00000 12 -27.2560 2.00000 13 -27.2013 2.00000 14 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0.62912 -0.09166 Local -15419.67419-11206.64830 -1777.46177 117.54385 68.07597 270.34604 n-local -1554.31696 -1556.91663 -1549.79939 -1.02782 1.59598 -0.32117 augment 646.56066 651.11394 645.25028 0.89964 -6.52540 0.32951 Kinetic 7284.08364 7287.05174 7246.10862 16.78235 -42.51259 0.99429 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 1.1309137 4.8834968 -27.0534556 2.6821522 -2.4826196 5.6640182 in kB 2.4529626 10.5923510 -58.6792021 5.8176135 -5.3848256 12.2853092 external PRESSURE = -15.2112962 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 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0.379E+02 0.105E+02 0.123E+02 -.399E-02 -.346E-02 -.462E-02 0.142E+02 -.803E+01 -.937E+01 -.199E+02 0.660E+01 0.742E+01 0.635E+01 0.133E+01 0.182E+01 -.136E-02 0.502E-04 -.753E-03 0.130E+02 -.540E+02 0.530E+02 -.115E+02 0.606E+02 -.536E+02 -.820E+00 -.633E+01 0.338E+00 -.753E-03 -.724E-03 0.198E-03 ----------------------------------------------------------------------------------------------- 0.233E+02 -.793E+02 0.800E+01 -.700E-12 0.853E-13 0.178E-12 -.232E+02 0.793E+02 -.796E+01 -.459E-01 -.655E-02 -.433E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.33458 4.78756 6.97697 -0.100741 -0.264308 -0.649135 2.19234 5.72066 7.42192 0.186742 0.227549 0.476733 2.57698 5.18525 0.89606 0.037593 -0.110938 -0.150580 2.36527 4.37978 4.63968 -0.582365 0.358667 -0.152640 3.42655 3.93735 5.59629 0.415593 0.033439 -0.001382 3.97496 1.52229 6.03027 0.046310 -0.068260 0.095218 0.34758 3.02462 6.83222 0.112140 -0.517271 -0.572892 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6.12376 5.71679 -1.161207 -0.278538 0.340597 0.18388 8.23644 5.86970 -0.526625 0.455798 -0.087598 0.39516 7.53437 3.75074 -0.725855 0.132870 0.010071 6.50862 8.37516 5.68193 -0.197723 0.658960 0.404400 6.49497 8.11599 3.49294 -0.074642 0.088435 -0.438652 8.59361 0.74313 2.03784 -0.367195 0.133751 -0.666218 6.82650 1.34539 3.32351 -0.112175 0.023611 -0.242249 1.21995 0.61562 4.16217 -0.175769 -0.431513 -0.332017 8.37998 1.29895 5.41040 0.070457 0.294975 -0.249027 2.19009 5.87345 8.82772 0.365150 0.183864 0.209945 3.15991 2.56999 5.67768 0.191392 0.280378 0.332011 1.19472 5.48929 7.11814 0.606595 -0.111020 -0.133340 8.35425 2.47328 3.10641 0.694410 0.189080 -0.257231 ----------------------------------------------------------------------------------- total drift: -0.006206 -0.004174 -0.008427 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -311.7900714228 eV energy without entropy= -311.8141855416 energy(sigma->0) = -311.79810946 d Force = 0.7840138E+00[ 0.547E+00, 0.102E+01] d Energy = 0.7828832E+00 0.113E-02 d Force = 0.3071999E+03[ 0.304E+03, 0.311E+03] d Ewald = 0.3072479E+03-0.480E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.782883 1 .order -0.784014 -1.020883 -0.547144 (g-gl).g = 0.307E+01 g.g = 0.254E+01 gl.gl = 0.323E+01 g(Force) = 0.254E+01 g(Stress)= 0.000E+00 ortho =-0.496E-01 gamma = 0.95006 trial = 0.40937 opt step = 0.88217 (harmonic = 0.88217) maximal distance =0.13929515 next E = -312.107164 (d E = -1.09998) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1864292E+01 (-0.8789627E+02) number of electron 337.9999973 magnetization augmentation part 48.4329555 magnetization free energy = -0.309925785674E+03 energy without entropy= -0.309951487986E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 2) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) :-0.2201276E+01 (-0.2520394E+01) number of electron 337.9999974 magnetization augmentation part 48.5891757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7891 0.7891 free energy = -0.312127061715E+03 energy without entropy= -0.312151842528E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 3) --------------------------------------- eigenvalue-minimisations : 3882 total energy-change (2. order) : 0.3072605E-01 (-0.3750178E-01) number of electron 337.9999974 magnetization augmentation part 48.4672070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3194 0.9886 1.6501 free energy = -0.312096335668E+03 energy without entropy= -0.312120904918E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 4) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.1229584E-01 (-0.2026586E-01) number of electron 337.9999974 magnetization augmentation part 48.3952483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2658 2.1651 0.8161 0.8161 free energy = -0.312108631509E+03 energy without entropy= -0.312133409884E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 5) --------------------------------------- eigenvalue-minimisations : 3702 total energy-change (2. order) :-0.3394839E-02 (-0.3069024E-02) number of electron 337.9999974 magnetization augmentation part 48.4087955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3328 2.4787 0.9796 0.9796 0.8932 free energy = -0.312112026348E+03 energy without entropy= -0.312136620442E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 6) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) : 0.8469992E-03 (-0.1377803E-02) number of electron 337.9999974 magnetization augmentation part 48.4118426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3336 2.4617 1.1322 1.1322 0.9710 0.9710 free energy = -0.312111179348E+03 energy without entropy= -0.312135785264E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 7) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.6758694E-04 (-0.2536335E-03) number of electron 337.9999974 magnetization augmentation part 48.4219706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2967 2.4956 1.2092 1.2092 1.0145 1.0145 0.8374 free energy = -0.312111111761E+03 energy without entropy= -0.312135632649E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 8) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.1026955E-04 (-0.2256748E-04) number of electron 337.9999974 magnetization augmentation part 48.4205461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2998 2.5167 1.3748 1.3748 0.9701 0.9701 0.9459 0.9459 free energy = -0.312111101492E+03 energy without entropy= -0.312135717933E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 9) --------------------------------------- eigenvalue-minimisations : 2964 total energy-change (2. order) : 0.4446847E-05 (-0.3805931E-05) number of electron 337.9999974 magnetization augmentation part 48.4205461 magnetization free energy 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coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 605.88150 605.88150 605.88150 Ewald 788.28847 -1547.71634 -6036.33268 -143.80520 17.51945 -172.25821 Hartree 9118.43344 6897.79131 2896.16944 -33.79965 -92.74173 -142.96904 E(xc) -1777.28174 -1776.84580 -1777.69845 -0.60951 0.65725 -0.13524 Local -15103.55802-10560.57320 -2059.04404 156.76405 121.02676 319.12216 n-local -1552.80879 -1556.03174 -1548.51755 -1.00760 1.78736 -0.26464 augment 645.71874 651.44511 645.48304 1.74054 -6.79095 0.52916 Kinetic 7271.02308 7287.25537 7243.88148 23.64006 -44.48381 3.69959 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.3032969 1.2062112 -30.1772625 2.9226822 -3.0256865 7.7237863 in kB -9.3338918 2.6162836 -65.4547690 6.3393254 -6.5627427 16.7529659 external PRESSURE = -24.0574590 kB Pullay stress = 0.0000000 kB 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0.508535 0.146662 0.252448 1.20681 5.49497 7.14998 0.617741 -0.138121 -0.200581 8.39725 2.48976 3.07021 0.736823 0.447562 -0.334477 ----------------------------------------------------------------------------------- total drift: -0.000251 -0.000734 0.001206 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -312.1110970450 eV energy without entropy= -312.1356539194 energy(sigma->0) = -312.11928267 d Force = 0.3218817E+00[ 0.118E-01, 0.632E+00] d Energy = 0.3210256E+00 0.856E-03 d Force = 0.3460226E+03[ 0.341E+03, 0.351E+03] d Ewald = 0.3461117E+03-0.891E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1579729E+01 (-0.9210107E+02) number of electron 338.0000002 magnetization augmentation part 48.4384416 magnetization free energy = -0.310531372676E+03 energy without entropy= -0.310555022345E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 2) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) :-0.2371477E+01 (-0.2662315E+01) number of electron 338.0000003 magnetization augmentation part 48.5960152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7833 0.7833 free energy = -0.312902850145E+03 energy without entropy= -0.312927211140E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 3) --------------------------------------- eigenvalue-minimisations : 3873 total energy-change (2. order) : 0.4107371E-01 (-0.3834891E-01) number of electron 338.0000003 magnetization augmentation part 48.4725627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3380 0.9771 1.6989 free energy = -0.312861776436E+03 energy without entropy= -0.312885705287E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 4) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) :-0.8015305E-02 (-0.2021367E-01) number of electron 338.0000003 magnetization augmentation part 48.3962701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2727 2.1695 0.8243 0.8243 free energy = -0.312869791741E+03 energy without entropy= -0.312894218096E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 5) --------------------------------------- eigenvalue-minimisations : 3684 total energy-change (2. order) :-0.3348075E-02 (-0.3771670E-02) number of electron 338.0000003 magnetization augmentation part 48.4109513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 2.4585 0.9872 0.9872 0.8820 free energy = -0.312873139816E+03 energy without entropy= -0.312897145426E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 6) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.8896322E-03 (-0.1397594E-02) number of electron 338.0000003 magnetization augmentation part 48.4137974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2607 2.4671 0.8748 0.8748 1.0435 1.0435 free energy = -0.312872250184E+03 energy without entropy= -0.312896574449E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 7) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) : 0.1301297E-03 (-0.2081995E-03) number of electron 338.0000003 magnetization augmentation part 48.4204217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2355 2.4557 1.0592 1.0592 1.0903 1.0903 0.6584 free energy = -0.312872120054E+03 energy without entropy= -0.312896098189E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 8) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) : 0.7463321E-04 (-0.3680114E-04) number of electron 338.0000003 magnetization augmentation part 48.4239535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2412 2.4874 1.3898 1.3898 0.9434 0.9434 0.9030 0.6320 free energy = -0.312872045421E+03 energy without entropy= -0.312896156468E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 9) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) :-0.4456815E-06 (-0.1165005E-04) number of electron 338.0000003 magnetization augmentation part 48.4223454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2700 2.5405 1.9283 1.0382 1.0382 1.0345 0.9779 0.9779 0.6243 free energy = -0.312872045867E+03 energy without entropy= -0.312896145192E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 10) --------------------------------------- eigenvalue-minimisations : 3135 total energy-change (2. order) : 0.1259916E-04 (-0.4447639E-05) number of electron 338.0000003 magnetization augmentation part 48.4229552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2596 2.5603 2.1380 1.0781 1.0781 1.0069 1.0069 0.9229 0.9229 0.6223 free energy = -0.312872033268E+03 energy without entropy= -0.312896130547E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 11) --------------------------------------- eigenvalue-minimisations : 2289 total energy-change (2. order) :-0.3315217E-06 (-0.1431034E-05) number of electron 338.0000003 magnetization augmentation part 48.4229552 magnetization free energy = -0.312872033599E+03 energy without entropy= -0.312896141387E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4268 2 -57.3660 3 -60.4542 4 -58.5916 5 -58.4687 6 -60.7558 7 -58.9701 8 -58.7197 9 -58.8326 10 -58.9306 11 -59.3400 12 -58.8570 13 -58.9444 14 -59.3432 15 -58.7840 16 -58.7415 17 -57.9062 18 -58.5091 19 -81.5001 20 -81.2617 21 -80.6523 22 -81.2539 23 -81.0146 24 -81.1617 25 -81.3418 26 -81.7401 27 -81.6815 28 -81.5965 29 -81.4130 30 -81.4547 31 -81.9428 32 -82.0198 33 -82.2638 34 -81.7599 35 -81.4808 36 -81.8584 37 -81.6280 38 -81.6320 39 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-.132E+01 -.610E+01 0.154E-01 0.887E-03 -.455E-03 0.405E-03 ----------------------------------------------------------------------------------------------- 0.163E+02 -.742E+02 -.133E+01 0.253E-13 -.753E-12 -.618E-12 -.164E+02 0.742E+02 0.139E+01 0.605E-01 -.233E-01 -.629E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.37736 4.79439 6.96660 0.560947 0.457759 0.215902 2.23607 5.73828 7.46152 0.170580 -0.067630 0.122211 2.62203 5.21304 0.95637 -0.247882 0.458672 0.141873 2.36970 4.36430 4.63386 1.002406 0.163258 0.106579 3.48365 3.94298 5.59267 -0.663316 -0.105864 0.718925 4.02564 1.49221 6.03029 -0.440709 0.264060 0.097987 0.29895 2.98527 6.82122 0.827111 0.420399 0.280453 0.99900 3.67353 4.93157 -0.464203 1.101365 0.563400 7.34326 3.76849 8.67992 0.153280 0.300147 0.058879 7.85292 2.74151 7.54306 -0.050557 -0.060806 0.152060 7.76118 6.36034 7.63471 0.170405 -0.957787 -0.066595 6.87276 5.20085 8.24061 0.429344 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-0.034721 -0.310716 8.52455 0.78792 1.90285 -0.501553 0.153247 -0.628502 6.83294 1.48525 3.28861 0.287843 -0.168478 -0.606757 1.21473 0.55000 4.01412 -0.294978 0.029483 -0.228080 8.40878 1.40511 5.27392 0.284221 -0.179389 -0.422456 2.28890 5.90197 8.86436 0.356474 0.148290 0.329876 3.21448 2.57690 5.73240 0.217240 -0.019423 0.231131 1.23281 5.49676 7.17403 0.551646 -0.174561 -0.037408 8.45421 2.51561 3.02921 0.490870 -0.123049 -0.445550 ----------------------------------------------------------------------------------- total drift: 0.006237 -0.002735 0.001094 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -312.8720335992 eV energy without entropy= -312.8961413874 energy(sigma->0) = -312.88006953 d Force = 0.7610472E+00[ 0.276E+00, 0.125E+01] d Energy = 0.7609366E+00 0.111E-03 d Force = 0.2940171E+03[ 0.288E+03, 0.300E+03] d Ewald = 0.2941174E+03-0.100E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.760937 1 .order -0.761047 -1.246237 -0.275858 (g-gl).g = 0.217E+01 g.g = 0.245E+01 gl.gl = 0.254E+01 g(Force) = 0.245E+01 g(Stress)= 0.000E+00 ortho = 0.250E-01 gamma = 0.85219 trial = 0.50393 opt step = 0.64718 (harmonic = 0.64718) maximal distance =0.08421562 next E = -312.911354 (d E = -0.80026) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1114175E+00 (-0.7463242E+01) number of electron 338.0000000 magnetization augmentation part 48.4212440 magnetization free energy = -0.312760615752E+03 energy without entropy= -0.312784510366E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 2) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) :-0.1487808E+00 (-0.1682074E+00) number of electron 338.0000000 magnetization augmentation part 48.4434785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8881 0.8881 free energy = -0.312909396537E+03 energy without entropy= -0.312933443565E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 3) --------------------------------------- eigenvalue-minimisations : 3990 total energy-change (2. order) : 0.1436490E-03 (-0.2198393E-02) number of electron 338.0000000 magnetization augmentation part 48.4278039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5060 1.0087 2.0034 free energy = -0.312909252888E+03 energy without entropy= -0.312933232269E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 4) --------------------------------------- eigenvalue-minimisations : 3621 total energy-change (2. order) :-0.1619438E-02 (-0.1358996E-02) number of electron 338.0000000 magnetization augmentation part 48.4187362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3030 2.2991 0.9028 0.7071 free energy = -0.312910872326E+03 energy without entropy= -0.312935013800E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 5) --------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) :-0.8974514E-04 (-0.3258526E-03) number of electron 338.0000000 magnetization augmentation part 48.4213395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2923 2.4425 0.8934 0.9167 0.9167 free energy = -0.312910962071E+03 energy without entropy= -0.312934988077E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 6) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.1484633E-03 (-0.1084414E-03) number of electron 338.0000000 magnetization augmentation part 48.4219228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2398 2.4601 1.0140 1.0140 0.8554 0.8554 free energy = -0.312910813608E+03 energy without entropy= -0.312934903041E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 7) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) : 0.6989721E-05 (-0.1944655E-04) number of electron 338.0000000 magnetization augmentation part 48.4230265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2167 2.4514 0.9851 0.9851 1.1107 1.1107 0.6573 free energy = -0.312910806618E+03 energy without entropy= -0.312934820328E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 8) --------------------------------------- eigenvalue-minimisations : 2217 total energy-change (2. order) : 0.5375041E-05 (-0.1688160E-05) number of electron 338.0000000 magnetization augmentation part 48.4230265 magnetization free energy = -0.312910801243E+03 energy without entropy= -0.312934843636E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4070 2 -57.3821 3 -60.4457 4 -58.5995 5 -58.4805 6 -60.7563 7 -58.9662 8 -58.7392 9 -58.8398 10 -58.9317 11 -59.3398 12 -58.8623 13 -58.9413 14 -59.3412 15 -58.7885 16 -58.7088 17 -57.9065 18 -58.5074 19 -81.4379 20 -81.2310 21 -80.6654 22 -81.2985 23 -80.9416 24 -81.1086 25 -81.3516 26 -81.7892 27 -81.7132 28 -81.6025 29 -81.4020 30 -81.4530 31 -81.9692 32 -81.9778 33 -82.3785 34 -81.7086 35 -81.4735 36 -81.8570 37 -81.5906 38 -81.6721 39 -82.2545 40 -82.1348 41 -81.7445 42 -81.7110 43 -81.6940 44 -81.9455 45 -82.0725 46 -82.5508 47 -81.7613 48 -81.7799 49 -81.5987 50 -81.7210 51 -81.3338 52 -81.0270 53 -81.4888 54 -81.7042 55 -77.1394 56 -77.5396 57 -38.2478 58 -38.1072 E-fermi 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4.79630 6.96199 0.696091 0.525933 0.528233 2.24304 5.74137 7.46868 0.134947 -0.140594 0.019924 2.62601 5.21624 0.96233 -0.155444 0.621328 0.330562 2.37009 4.36543 4.62987 1.268452 -0.034622 0.353454 3.49297 3.94217 5.59611 -0.952254 -0.029483 0.640025 4.03111 1.48943 6.03049 -0.457278 0.238331 0.109831 0.29530 2.98010 6.81888 0.836692 0.524781 0.419927 1.00738 3.65964 4.92910 -0.660962 1.621133 0.624362 7.33977 3.76620 8.69127 0.221630 0.176232 0.061187 7.84526 2.73996 7.55105 0.117467 -0.173413 0.206057 7.75275 6.35508 7.63716 0.496979 -0.940754 -0.125203 6.87517 5.19496 8.24598 0.289373 -0.082309 0.042459 7.10170 6.38750 4.77329 0.168836 1.155125 0.086968 7.96901 5.94783 6.03497 -0.906344 -1.276475 -0.255240 8.59504 8.32079 4.54167 -0.192421 0.329694 0.141765 7.15171 7.89128 4.58434 -1.144722 -0.278024 0.063128 8.19141 1.45919 3.01788 0.295810 -0.002398 0.549709 8.89494 0.69227 4.16677 -0.652128 0.464565 -0.525321 3.63489 3.89255 7.97861 0.279296 0.395743 -0.550451 4.32343 5.78580 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7.91956 -0.373304 -0.113123 -0.367751 -0.04276 6.32396 8.22578 -1.077615 0.256047 0.035681 6.12194 5.69830 0.20803 0.335051 0.474406 0.297221 6.07689 4.81394 7.23532 -0.421989 0.032949 0.181167 7.57082 5.83951 3.60393 -0.583967 -0.181055 0.616006 5.81591 6.06801 4.89997 -0.132236 -0.072400 0.137267 7.79989 4.57432 5.97022 -0.160357 0.295588 0.030843 0.21908 6.06938 5.73910 0.663238 0.497161 0.077288 -0.01835 8.27594 5.85554 0.332618 0.126888 0.122089 0.30123 7.50758 3.74950 -0.378663 -0.083503 0.031616 6.44885 8.46931 5.63024 0.799232 -0.386392 -0.603880 6.49274 8.16016 3.43161 -0.007843 -0.062325 -0.283080 8.51348 0.79526 1.88353 -0.511200 0.095822 -0.727826 6.83573 1.50389 3.28248 0.231033 -0.189329 -0.669629 1.21129 0.53985 3.99268 -0.165028 0.133735 -0.182693 8.41347 1.41903 5.25256 0.309379 -0.205325 -0.323735 2.30386 5.90601 8.87159 0.338202 0.174449 0.245253 3.22370 2.57837 5.74072 0.137435 -0.067723 0.228778 1.24020 5.49728 7.18087 0.534231 -0.184806 0.010603 8.47040 2.52296 3.01755 0.405873 -0.298262 -0.482447 ----------------------------------------------------------------------------------- total drift: 0.001218 -0.007915 -0.000113 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -312.9108012433 eV energy without entropy= -312.9348436362 energy(sigma->0) = -312.91881537 d Force = 0.3888748E-01[-0.645E-03, 0.784E-01] d Energy = 0.3876764E-01 0.120E-03 d Force = 0.8140983E+02[ 0.809E+02, 0.819E+02] d Ewald = 0.8141249E+02-0.266E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.8376074E+00 (-0.6027964E+02) number of electron 338.0000022 magnetization augmentation part 48.4318841 magnetization free energy = -0.312073199236E+03 energy without entropy= -0.312096950968E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 2) --------------------------------------- eigenvalue-minimisations : 3846 total energy-change (2. order) :-0.1430008E+01 (-0.1606906E+01) number of electron 338.0000023 magnetization augmentation part 48.5313564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8202 0.8202 free energy = -0.313503207008E+03 energy without entropy= -0.313527154008E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 3) --------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) : 0.2275925E-01 (-0.2202738E-01) number of electron 338.0000023 magnetization augmentation part 48.4455997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3822 0.9798 1.7847 free energy = -0.313480447754E+03 energy without entropy= -0.313504751994E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 4) --------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) :-0.5945662E-02 (-0.1242654E-01) number of electron 338.0000023 magnetization augmentation part 48.4008748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2860 2.2195 0.8192 0.8192 free energy = -0.313486393416E+03 energy without entropy= -0.313510705642E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 5) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) :-0.2223067E-02 (-0.2877066E-02) number of electron 338.0000023 magnetization augmentation part 48.4088671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3018 2.4180 0.8696 0.9598 0.9598 free energy = -0.313488616484E+03 energy without entropy= -0.313513247179E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 6) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) : 0.9415162E-03 (-0.9163685E-03) number of electron 338.0000023 magnetization augmentation part 48.4110186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2280 2.4625 1.0467 1.0467 0.7920 0.7920 free energy = -0.313487674967E+03 energy without entropy= -0.313512063178E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 7) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.1285702E-03 (-0.1977035E-03) number of electron 338.0000023 magnetization augmentation part 48.4142169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2210 2.4483 1.0301 1.0301 1.0947 1.0947 0.6279 free energy = -0.313487546397E+03 energy without entropy= -0.313512105870E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 8) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) : 0.8270714E-04 (-0.2613031E-04) number of electron 338.0000023 magnetization augmentation part 48.4173830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2358 2.4681 1.3329 1.3329 1.0031 1.0031 0.9025 0.6082 free energy = -0.313487463690E+03 energy without entropy= -0.313511984253E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 9) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) : 0.1073216E-04 (-0.1089977E-04) number of electron 338.0000023 magnetization augmentation part 48.4167862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2686 2.5464 1.8805 1.0492 1.0492 1.0418 0.9846 0.9846 0.6126 free energy = -0.313487452958E+03 energy without entropy= -0.313512009620E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 10) --------------------------------------- eigenvalue-minimisations : 3324 total energy-change (2. order) : 0.8525687E-05 (-0.3750665E-05) number of electron 338.0000023 magnetization augmentation part 48.4167862 magnetization free energy = -0.313487444432E+03 energy without entropy= -0.313512033323E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4934 2 -57.4796 3 -60.4588 4 -58.6994 5 -58.5491 6 -60.7593 7 -59.0474 8 -58.7007 9 -58.9366 10 -58.9499 11 -59.3588 12 -58.9292 13 -58.9301 14 -59.3854 15 -58.6848 16 -58.6762 17 -57.8533 18 -58.4763 19 -81.4635 20 -81.4077 21 -80.7420 22 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646.42708 2.87373 -7.35497 0.89390 Kinetic 7266.49583 7275.41628 7242.70520 31.25023 -48.16270 7.76390 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.6382301 -7.6077176 -34.3982050 6.7830897 -2.3089784 7.6941707 in kB -14.3983842 -16.5012117 -74.6100333 14.7125859 -5.0081961 16.6887294 external PRESSURE = -35.1698764 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 FORCES acting on ions 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0.107E-02 -.243E+01 -.465E+02 0.470E+02 0.429E+01 0.516E+02 -.474E+02 -.165E+01 -.574E+01 -.508E-01 0.155E-02 0.359E-02 -.233E-03 ----------------------------------------------------------------------------------------------- 0.158E+02 -.672E+02 -.603E+01 0.373E-13 -.220E-12 0.682E-12 -.159E+02 0.672E+02 0.593E+01 0.591E-01 0.424E-01 0.111E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.41664 4.81463 6.96391 0.074087 0.346245 0.687265 2.26413 5.74555 7.48727 0.346461 0.018007 0.136824 2.63208 5.24027 0.98588 0.114928 0.438037 0.406753 2.40368 4.36739 4.62888 0.168421 -0.233530 0.418260 3.49205 3.93937 5.62126 0.040980 0.104990 0.098582 4.03318 1.48853 6.03382 -0.042650 -0.079459 0.121039 0.30759 2.98052 6.82376 0.421533 -0.358566 0.244129 1.01157 3.66620 4.93888 0.073710 -0.605300 -0.471397 7.33663 3.76493 8.72149 0.024314 -0.577298 -0.051047 7.82892 2.73160 7.57653 0.425116 -0.539763 -0.019413 7.74422 6.31761 7.64014 0.180129 0.088642 -0.391248 6.88871 5.17797 8.26062 -0.609889 -0.235982 0.508057 7.09470 6.40298 4.77204 -0.691894 0.755748 0.486620 7.95712 5.92341 6.03100 -1.346696 -0.550270 0.010421 8.56589 8.34624 4.52708 -0.432051 -0.416150 0.251509 7.12185 7.89539 4.56203 -0.167257 0.394295 0.213559 8.19279 1.47378 2.97579 0.553578 0.099767 0.160611 8.88526 0.70001 4.12726 -0.444603 0.345484 -0.895844 3.68297 3.92585 7.98701 0.304131 0.231546 -0.438430 4.33270 5.80043 6.85007 0.051139 0.289763 -0.458868 2.46641 7.01861 7.00391 -0.248893 -0.064232 0.058316 2.02333 4.03433 1.09539 0.070462 0.098048 -0.294694 2.15374 6.05867 1.97402 -0.084568 -0.230182 -0.170042 3.96527 5.08319 1.25611 -0.648162 -0.084464 -0.267712 2.82061 3.86713 3.42818 -0.065034 0.334766 0.070442 2.27633 5.70044 4.51032 0.365240 0.230722 0.330805 4.70154 4.11660 5.01582 -0.101206 -0.088902 0.350559 5.15373 1.42273 5.30624 -0.184059 0.604045 -0.264687 3.28477 0.41478 5.70647 -0.103798 -0.044321 0.158299 4.34436 1.41623 7.34150 0.151350 -0.203306 0.216504 0.97414 1.82058 6.84700 -0.073690 -0.188286 0.124370 0.89341 3.71685 7.80551 0.063310 0.260738 0.051374 1.25935 2.49318 4.33485 -0.083335 0.918983 0.798000 0.13847 4.28146 4.09839 -0.023131 -0.264576 0.378828 6.10884 3.23195 0.04116 0.684272 -0.313990 0.388051 8.12998 3.74387 0.77794 0.154084 0.165745 -0.153636 7.96402 1.54578 8.25648 0.420214 0.319761 -0.119635 6.79351 2.55274 6.74815 0.268454 -0.163833 -0.385791 7.17947 7.51632 7.90950 -0.253140 -0.395556 -0.498283 -0.06029 6.36893 8.21606 -0.642653 -0.027406 0.149404 6.12826 5.68884 0.23264 0.686037 0.414252 0.094032 6.05055 4.79458 7.27632 0.016685 0.010924 0.171873 7.53382 5.81636 3.63598 -0.217810 -0.362729 0.009184 5.78657 6.10414 4.90157 0.164855 -0.056203 0.232450 7.76483 4.57006 5.95414 -0.145145 -0.117684 -0.055880 0.20086 6.06510 5.75166 1.054582 0.350721 -0.030280 -0.07206 8.29457 5.85332 0.426588 0.169535 -0.095669 0.25769 7.49781 3.75075 -0.262787 0.024141 0.070905 6.44991 8.49297 5.60501 0.415596 -0.409904 -0.488505 6.49145 8.17235 3.40253 -0.279179 -0.161652 -0.379758 8.47238 0.81624 1.81604 -0.454463 0.165130 -0.283488 6.84870 1.54611 3.24978 0.003450 -0.140113 -0.604831 1.19838 0.51763 3.93384 -0.130577 0.036022 -0.242127 8.43328 1.44891 5.19029 0.135736 -0.003412 0.144763 2.35033 5.92071 8.89615 0.098688 0.497207 -0.393468 3.25053 2.58033 5.76762 -0.548412 0.119350 0.299801 1.27260 5.49382 7.19841 0.106913 -0.304162 0.065946 8.52174 2.53386 2.97571 0.220041 -0.611383 -0.452800 ----------------------------------------------------------------------------------- total drift: 0.006376 -0.002533 0.006721 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -313.4874444322 eV energy without entropy= -313.5120333227 energy(sigma->0) = -313.49564073 d Force = 0.5828330E+00[ 0.280E+00, 0.886E+00] d Energy = 0.5766432E+00 0.619E-02 d Force = 0.2087900E+03[ 0.206E+03, 0.211E+03] d Ewald = 0.2088041E+03-0.141E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.576643 1 .order -0.582833 -0.885940 -0.279726 (g-gl).g = 0.167E+01 g.g = 0.167E+01 gl.gl = 0.245E+01 g(Force) = 0.167E+01 g(Stress)= 0.000E+00 ortho =-0.450E-02 gamma = 0.67947 trial = 0.53258 opt step = 0.80335 (harmonic = 0.77833) maximal distance =0.09488550 next E = -313.557740 (d E = -0.64694) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2476786E+00 (-0.1559382E+02) number of electron 338.0000010 magnetization augmentation part 48.4155327 magnetization free energy = -0.313239774383E+03 energy without entropy= -0.313264286014E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.3155232E+00 (-0.3564784E+00) number of electron 338.0000010 magnetization augmentation part 48.4466197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8826 0.8826 free energy = -0.313555297589E+03 energy without entropy= -0.313579822366E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 3) --------------------------------------- eigenvalue-minimisations : 3918 total energy-change (2. order) : 0.2163848E-02 (-0.4872352E-02) number of electron 338.0000010 magnetization augmentation part 48.4187367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4781 0.9993 1.9569 free energy = -0.313553133742E+03 energy without entropy= -0.313578006241E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 4) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) :-0.2642115E-02 (-0.2840834E-02) number of electron 338.0000010 magnetization augmentation part 48.4067555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3064 2.2957 0.8560 0.7675 free energy = -0.313555775857E+03 energy without entropy= -0.313581140381E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 5) --------------------------------------- eigenvalue-minimisations : 3828 total energy-change (2. order) :-0.3314272E-03 (-0.6959223E-03) number of electron 338.0000010 magnetization augmentation part 48.4093654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3099 2.4376 0.8826 0.9597 0.9597 free energy = -0.313556107284E+03 energy without entropy= -0.313581601280E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 6) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) : 0.3185539E-03 (-0.2422978E-03) number of electron 338.0000010 magnetization augmentation part 48.4099264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2579 2.4480 0.8930 0.8930 1.0278 1.0278 free energy = -0.313555788730E+03 energy without entropy= -0.313581293195E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 7) --------------------------------------- eigenvalue-minimisations : 3918 total energy-change (2. order) : 0.2095407E-04 (-0.4167117E-04) number of electron 338.0000010 magnetization augmentation part 48.4112380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2344 2.4444 1.0156 1.0156 1.1216 1.1216 0.6875 free energy = -0.313555767776E+03 energy without entropy= -0.313581344889E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 8) --------------------------------------- eigenvalue-minimisations : 2901 total energy-change (2. order) : 0.1738888E-04 (-0.5671746E-05) number of electron 338.0000010 magnetization augmentation part 48.4119130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2502 2.4823 1.6345 1.0257 1.0257 1.0883 0.8723 0.6224 free energy = -0.313555750387E+03 energy without entropy= -0.313581363379E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 9) --------------------------------------- eigenvalue-minimisations : 2415 total energy-change (2. order) : 0.5483980E-05 (-0.1879488E-05) number of electron 338.0000010 magnetization augmentation part 48.4119130 magnetization free energy = -0.313555744903E+03 energy without entropy= -0.313581441631E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.5385 2 -57.5281 3 -60.4654 4 -58.7578 5 -58.5893 6 -60.7609 7 -59.0922 8 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free energy TOTEN = -313.5557449034 eV energy without entropy= -313.5814416308 energy(sigma->0) = -313.56431048 d Force = 0.6941914E-01[-0.338E-02, 0.142E+00] d Energy = 0.6830047E-01 0.112E-02 d Force = 0.1042943E+03[ 0.104E+03, 0.105E+03] d Ewald = 0.1042973E+03-0.294E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6105122E+00 (-0.5131915E+02) number of electron 338.0000017 magnetization augmentation part 48.4335532 magnetization free energy = -0.312945238173E+03 energy without entropy= -0.312969159849E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 2) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) :-0.1142994E+01 (-0.1312431E+01) number of electron 338.0000017 magnetization augmentation part 48.5152994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8250 0.8250 free energy = -0.314088232240E+03 energy without entropy= -0.314112024182E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 3) --------------------------------------- eigenvalue-minimisations : 3846 total energy-change (2. order) : 0.1147317E-01 (-0.1907538E-01) number of electron 338.0000017 magnetization augmentation part 48.4476480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3915 1.0040 1.7791 free energy = -0.314076759073E+03 energy without entropy= -0.314100541298E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 4) --------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) :-0.8314698E-02 (-0.1224762E-01) number of electron 338.0000017 magnetization augmentation part 48.4174693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 2.2295 0.8064 0.8064 free energy = -0.314085073771E+03 energy without entropy= -0.314108756602E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 5) --------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.1093521E-02 (-0.2046154E-02) number of electron 338.0000017 magnetization augmentation part 48.4223784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 2.4627 0.9742 0.9742 0.8863 free energy = -0.314086167292E+03 energy without entropy= -0.314109901591E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 6) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) : 0.1047304E-02 (-0.1033024E-02) number of electron 338.0000017 magnetization augmentation part 48.4228191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2598 2.4786 1.0376 1.0376 0.8726 0.8726 free energy = -0.314085119988E+03 energy without entropy= -0.314108813865E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 7) --------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.1478234E-05 (-0.2251922E-03) number of electron 338.0000017 magnetization augmentation part 48.4259162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2207 2.4769 1.0014 1.0014 1.1462 1.1462 0.5524 free energy = -0.314085121466E+03 energy without entropy= -0.314108889461E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 8) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.5016135E-04 (-0.2803314E-04) number of electron 338.0000017 magnetization augmentation part 48.4284089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2257 2.5151 1.3284 1.3284 0.9865 0.9865 0.8857 0.5493 free energy = -0.314085071305E+03 energy without entropy= -0.314108794058E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 9) --------------------------------------- eigenvalue-minimisations : 3675 total energy-change (2. order) : 0.5890615E-07 (-0.7866262E-05) number of electron 338.0000017 magnetization augmentation part 48.4284089 magnetization free energy = -0.314085071246E+03 energy without entropy= -0.314108796427E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4717 2 -57.4199 3 -60.5100 4 -58.6943 5 -58.5260 6 -60.7837 7 -58.9921 8 -58.7092 9 -58.9480 10 -58.9157 11 -59.3131 12 -58.9230 13 -58.9350 14 -59.3499 15 -58.6279 16 -58.7196 17 -57.8710 18 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0.629E+01 0.155E+01 0.187E+01 0.164E-02 -.116E-02 0.174E-02 -.985E+01 -.448E+02 0.457E+02 0.120E+02 0.501E+02 -.461E+02 -.201E+01 -.572E+01 0.168E-01 0.174E-02 -.147E-02 -.162E-02 ----------------------------------------------------------------------------------------------- 0.887E+01 -.687E+02 0.147E+01 -.524E-12 -.145E-11 0.263E-12 -.888E+01 0.688E+02 -.147E+01 0.558E-02 -.979E-01 0.111E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.45680 4.84490 6.98301 -0.355907 0.178044 0.029209 2.30292 5.75356 7.51691 -0.153847 0.018767 0.071371 2.64559 5.28052 1.02768 -0.123122 0.081481 -0.411574 2.44238 4.36355 4.63676 -0.772817 0.141718 0.416811 3.50154 3.93893 5.65228 0.411287 0.355239 -0.100075 4.03964 1.48178 6.04113 0.113565 -0.083529 0.144415 0.32859 2.96395 6.83304 -0.333175 -0.602576 0.009289 1.02547 3.64448 4.93386 0.624686 -0.705610 -0.216299 7.33075 3.74293 8.76079 0.081215 -0.764829 -0.214834 7.81831 2.70468 7.60879 0.656731 -0.264531 -0.394067 7.73346 6.27945 7.63299 -0.568102 0.220894 -0.307082 6.88456 5.14797 8.29638 -0.270868 -0.242691 0.318977 7.06173 6.43626 4.78525 -0.595735 -0.423433 0.055581 7.90783 5.88636 6.02892 0.350949 0.536417 0.133946 8.51456 8.36439 4.51361 0.194735 -0.137290 -0.140733 7.08779 7.91654 4.53737 0.408938 0.242537 -0.315408 8.20930 1.49699 2.91730 -0.087877 -0.141682 -0.705348 8.86485 0.71630 4.05010 0.045296 -0.558110 -0.082494 3.75533 3.97475 7.99037 0.375209 -0.085679 0.095751 4.34947 5.83042 6.79353 0.282426 0.570690 -0.363094 2.44567 7.02393 7.01771 0.034420 0.132497 -0.039326 2.03129 4.07080 1.09417 -0.027615 0.033083 -0.159590 2.13440 6.07928 1.99859 0.004364 -0.089799 -0.095184 3.96330 5.10135 1.29410 -0.297876 0.027832 0.060989 2.88140 3.86637 3.44721 -0.171712 0.380341 0.019288 2.27802 5.70701 4.51646 0.562166 -0.297222 0.343257 4.71426 4.09908 5.03311 0.032683 0.017276 0.443240 5.14429 1.43238 5.29265 -0.036806 0.573413 -0.407839 3.29363 0.40664 5.71439 -0.251170 0.075357 0.078032 4.38423 1.37346 7.33809 0.066482 -0.076955 0.312762 0.95073 1.77584 6.86199 0.106081 0.185178 0.137578 0.89736 3.71357 7.79512 0.427770 0.220423 0.289663 1.32114 2.46650 4.35573 -0.053610 0.738900 0.655755 0.12912 4.21103 4.09847 0.023055 -0.032866 0.312172 6.12707 3.20538 0.13259 0.448269 -0.326488 0.155935 8.14529 3.73117 0.79389 0.466688 0.229719 0.042158 7.98808 1.52601 8.27494 0.151228 0.268631 -0.153335 6.79572 2.52773 6.75582 0.344797 -0.211246 -0.019648 7.08874 7.44810 7.88380 -0.218135 -0.173326 -0.625020 -0.09435 6.42724 8.20682 -0.071656 -0.244389 0.155449 6.15500 5.68402 0.26639 0.548335 0.410619 0.370950 6.01973 4.76837 7.33601 0.068155 -0.102279 -0.010174 7.48239 5.77477 3.67324 -0.113560 -0.035084 -0.005386 5.75275 6.15259 4.90954 -0.134349 -0.040832 0.327804 7.71396 4.55710 5.92994 -0.102236 -0.273642 -0.178422 0.20245 6.06516 5.76701 -0.543785 -0.150956 0.109371 -0.13544 8.32428 5.84588 0.446879 0.245349 -0.389571 0.19385 7.48624 3.75440 -0.132294 0.027667 0.090068 6.45582 8.51647 5.56152 -0.489608 0.144261 0.209333 6.48087 8.18454 3.35367 -0.305521 -0.255690 -0.087716 8.40720 0.84930 1.72275 -0.169491 0.212443 0.279171 6.86415 1.60165 3.19293 0.100257 0.034799 -0.435796 1.17796 0.48707 3.84753 -0.329731 0.327837 -0.294036 8.46143 1.49205 5.11331 0.016092 0.014824 0.147901 2.41371 5.95482 8.91449 0.006978 0.629638 -0.033910 3.26842 2.58794 5.81168 -0.834863 -0.166537 0.560548 1.31457 5.48127 7.22440 0.022222 -0.352637 0.204754 8.59440 2.53219 2.90906 0.123508 -0.435963 -0.395568 ----------------------------------------------------------------------------------- total drift: -0.001572 -0.005471 0.005408 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -314.0850712461 eV energy without entropy= -314.1087964267 energy(sigma->0) = -314.09297964 d Force = 0.5325105E+00[ 0.274E+00, 0.791E+00] d Energy = 0.5293263E+00 0.318E-02 d Force = 0.1467877E+03[ 0.145E+03, 0.149E+03] d Ewald = 0.1468275E+03-0.398E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.529326 1 .order -0.532511 -0.790904 -0.274117 (g-gl).g = 0.174E+01 g.g = 0.182E+01 gl.gl = 0.167E+01 g(Force) = 0.182E+01 g(Stress)= 0.000E+00 ortho =-0.125E-01 gamma = 1.04693 trial = 0.43788 opt step = 0.68438 (harmonic = 0.67014) maximal distance =0.09291288 next E = -314.161661 (d E = -0.60592) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2506266E+00 (-0.1627736E+02) number of electron 338.0000024 magnetization augmentation part 48.4331243 magnetization free energy = -0.313834444743E+03 energy without entropy= -0.313858368551E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 2) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) :-0.3224097E+00 (-0.3732883E+00) number of electron 338.0000024 magnetization augmentation part 48.4665071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8742 0.8742 free energy = -0.314156854491E+03 energy without entropy= -0.314180848553E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 3) --------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) : 0.1222115E-02 (-0.5215790E-02) number of electron 338.0000024 magnetization augmentation part 48.4415502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4774 1.0154 1.9393 free energy = -0.314155632377E+03 energy without entropy= -0.314179585980E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 4) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) :-0.3863497E-02 (-0.3766257E-02) number of electron 338.0000024 magnetization augmentation part 48.4305999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2930 2.2851 0.8772 0.7168 free energy = -0.314159495874E+03 energy without entropy= -0.314183376904E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 5) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.2653782E-04 (-0.6646465E-03) number of electron 338.0000024 magnetization augmentation part 48.4329976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3118 2.4587 0.9491 0.9491 0.8903 free energy = -0.314159469336E+03 energy without entropy= -0.314183373094E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 6) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) : 0.4248031E-03 (-0.3283101E-03) number of electron 338.0000024 magnetization augmentation part 48.4332635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2976 2.4631 1.0179 1.0179 0.9946 0.9946 free energy = -0.314159044533E+03 energy without entropy= -0.314182963348E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 7) --------------------------------------- eigenvalue-minimisations : 3855 total energy-change (2. order) :-0.5274815E-05 (-0.5824887E-04) number of electron 338.0000024 magnetization augmentation part 48.4353237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2520 2.4879 1.0069 1.0069 1.1532 1.1532 0.7039 free energy = -0.314159049808E+03 energy without entropy= -0.314182984867E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 8) --------------------------------------- eigenvalue-minimisations : 2820 total energy-change (2. order) : 0.5864113E-05 (-0.6624266E-05) number of electron 338.0000024 magnetization augmentation part 48.4353237 magnetization free energy = -0.314159043943E+03 energy without entropy= -0.314182969166E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4379 2 -57.3611 3 -60.5372 4 -58.6600 5 -58.4930 6 -60.8001 7 -58.9355 8 -58.7201 9 -58.9235 10 -58.8892 11 -59.2790 12 -58.8980 13 -58.9373 14 -59.3225 15 -58.6259 16 -58.7553 17 -57.8959 18 -58.5504 19 -81.6072 20 -81.3895 21 -80.6520 22 -81.2987 23 -81.2905 24 -81.2700 25 -81.5602 26 -81.6341 27 -81.4150 28 -81.5454 29 -81.3976 30 -81.4181 31 -81.8788 32 -82.4030 33 -81.8981 34 -82.0424 35 -81.5005 36 -82.0273 37 -81.6808 38 -81.6937 39 -81.8959 40 -82.3240 41 -81.7686 42 -81.8173 43 -81.6001 44 -81.7972 45 -82.5353 46 -81.9303 47 -81.6399 48 -81.5987 49 -81.9474 50 -81.6966 51 -81.0601 52 -81.0084 53 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(eV/Angst) ----------------------------------------------------------------------------------- 3.46991 4.85669 6.99321 -0.403658 0.167036 -0.395613 2.31872 5.75688 7.52828 -0.490438 -0.021890 -0.002951 2.65145 5.29630 1.04448 -0.340035 -0.079541 -0.902376 2.45455 4.36082 4.64148 -1.007252 0.391037 0.398280 3.50715 3.93949 5.66254 0.360005 0.460755 -0.071730 4.04269 1.47824 6.04428 0.087429 0.011655 0.156807 0.33690 2.95450 6.83687 -0.618100 -0.481577 -0.056513 1.03209 3.63037 4.92823 0.725918 -0.229930 0.168526 7.32833 3.73091 8.77425 0.165711 -0.655659 -0.272009 7.81701 2.69191 7.61966 0.697011 0.012719 -0.546949 7.72984 6.26869 7.62811 -0.885799 0.026332 -0.174048 6.87836 5.13595 8.31232 0.173391 -0.220427 0.073808 7.04517 6.45056 4.79304 -0.315457 -0.986161 -0.287241 7.88349 5.87250 6.02889 1.191114 0.927396 0.167174 8.49401 8.36732 4.51021 0.649185 0.202507 -0.404909 7.07716 7.92727 4.52987 0.469124 -0.085312 -0.701560 8.21820 1.50588 2.89643 -0.545232 -0.279185 -1.113377 8.85613 0.72326 4.01797 0.271327 -1.012694 0.505508 3.78231 3.99276 7.98986 0.404435 -0.231407 0.375444 4.35626 5.84311 6.77133 0.308777 0.590417 -0.267948 2.43757 7.02543 7.02302 0.141949 0.243736 -0.114112 2.03420 4.08374 1.09267 -0.055426 0.052592 -0.115941 2.12750 6.08538 2.00638 0.011546 0.015546 -0.030118 3.95934 5.10757 1.30674 -0.030004 0.065712 0.203283 2.90243 3.86789 3.45433 -0.206735 0.367601 -0.013341 2.28074 5.70989 4.52004 0.611746 -0.523587 0.355368 4.71787 4.09261 5.04130 0.163110 0.058613 0.431077 5.14063 1.43860 5.28616 -0.026391 0.538427 -0.415378 3.29575 0.40366 5.71771 -0.259027 0.133458 0.059838 4.39887 1.35766 7.33856 0.034469 -0.034181 0.262883 0.94182 1.76084 6.86768 0.244205 0.181847 0.159617 0.90000 3.71407 7.79248 0.504306 0.132032 0.319237 1.34229 2.46525 4.36836 0.031513 0.066097 0.332776 0.12617 4.18519 4.10051 -0.008944 0.056378 0.234268 6.13701 3.19521 0.16605 0.256698 -0.410140 0.112696 8.15185 3.72773 0.79918 0.580630 0.230271 0.098289 7.99790 1.52168 8.28037 0.074261 0.065502 -0.098077 6.79787 2.51819 6.75751 0.365107 -0.245484 0.094837 7.05585 7.42153 7.87222 -0.230454 0.005103 -0.665778 -0.10850 6.44720 8.20440 0.114772 -0.276800 0.130069 6.16824 5.68401 0.27834 0.377311 0.434371 0.587768 6.00992 4.75916 7.35788 -0.027893 -0.148483 -0.114619 7.46404 5.75798 3.68504 -0.150592 0.207780 0.137566 5.74211 6.16953 4.91356 -0.382675 -0.031653 0.340738 7.69536 4.55102 5.92092 -0.095080 -0.260191 -0.212116 0.20856 6.06641 5.77206 -1.299006 -0.359676 0.166916 -0.15574 8.33567 5.84233 0.432450 0.265382 -0.486505 0.17036 7.48252 3.75610 -0.091652 0.003520 0.092824 6.45884 8.52293 5.54426 -0.937479 0.512524 0.630676 6.47529 8.18791 3.33448 -0.247851 -0.277658 0.102867 8.38226 0.86191 1.68955 -0.021883 0.223289 0.483328 6.86914 1.62083 3.17029 0.217022 0.114395 -0.356309 1.17016 0.47623 3.81578 -0.443492 0.505484 -0.297590 8.47161 1.50778 5.08779 -0.004357 -0.049631 0.010289 2.43608 5.96982 8.91778 0.019319 0.617565 0.350898 3.27082 2.59166 5.82879 -0.795034 -0.392973 0.684380 1.32893 5.47519 7.23400 0.101144 -0.343301 0.267901 8.62061 2.52813 2.88352 0.134960 -0.249538 -0.378828 ----------------------------------------------------------------------------------- total drift: -0.008539 0.000069 -0.002613 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -314.1590439435 eV energy without entropy= -314.1829691655 energy(sigma->0) = -314.16701902 d Force = 0.7469317E-01[-0.493E-02, 0.154E+00] d Energy = 0.7397270E-01 0.720E-03 d Force = 0.8085362E+02[ 0.802E+02, 0.815E+02] d Ewald = 0.8086171E+02-0.809E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4564921E+00 (-0.4058104E+02) number of electron 337.9999997 magnetization augmentation part 48.4278427 magnetization free energy = -0.313702557748E+03 energy without entropy= -0.313727074295E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.8874277E+00 (-0.1021831E+01) number of electron 337.9999997 magnetization augmentation part 48.4982913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8303 0.8303 free energy = -0.314589985400E+03 energy without entropy= -0.314614897779E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 3) --------------------------------------- eigenvalue-minimisations : 3909 total energy-change (2. order) : 0.9398467E-02 (-0.1593929E-01) number of electron 337.9999997 magnetization augmentation part 48.4391912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 1.0050 1.7587 free energy = -0.314580586934E+03 energy without entropy= -0.314604864703E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 4) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) :-0.6138570E-02 (-0.9430125E-02) number of electron 337.9999997 magnetization augmentation part 48.4126145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2796 2.2391 0.7999 0.7999 free energy = -0.314586725503E+03 energy without entropy= -0.314611547641E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 5) --------------------------------------- eigenvalue-minimisations : 3684 total energy-change (2. order) :-0.1204774E-02 (-0.1941214E-02) number of electron 337.9999997 magnetization augmentation part 48.4155246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2448 2.3975 0.8674 0.8674 0.8467 free energy = -0.314587930277E+03 energy without entropy= -0.314612117611E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 6) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) : 0.9225557E-03 (-0.6553451E-03) number of electron 337.9999997 magnetization augmentation part 48.4176873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1870 2.4718 1.0078 1.0078 0.6705 0.7770 free energy = -0.314587007721E+03 energy without entropy= -0.314611517878E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 7) --------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) : 0.1194906E-03 (-0.1921505E-03) number of electron 337.9999997 magnetization augmentation part 48.4198802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2000 2.4563 1.0171 1.0171 1.0652 1.0652 0.5790 free energy = -0.314586888231E+03 energy without entropy= -0.314611168337E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 8) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) : 0.4134762E-04 (-0.2006998E-04) number of electron 337.9999997 magnetization augmentation part 48.4220834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2234 2.4927 1.3166 1.3166 1.0066 1.0066 0.8363 0.5887 free energy = -0.314586846883E+03 energy without entropy= -0.314611137085E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 9) --------------------------------------- eigenvalue-minimisations : 3675 total energy-change (2. order) : 0.1105349E-04 (-0.5940346E-05) number of electron 337.9999997 magnetization augmentation part 48.4219055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2415 2.5538 1.8253 0.9908 0.9908 1.1129 0.9366 0.9366 0.5854 free energy = -0.314586835830E+03 energy without entropy= -0.314611127911E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 10) --------------------------------------- eigenvalue-minimisations : 2307 total energy-change (2. order) : 0.4542242E-05 (-0.1246883E-05) number of electron 337.9999997 magnetization augmentation part 48.4219055 magnetization free energy = -0.314586831287E+03 energy without entropy= -0.314611112931E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.3977 2 -57.3681 3 -60.4730 4 -58.6937 5 -58.4946 6 -60.7577 7 -58.9155 8 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augmentation occupancy for first ion, spin component: 1 7.236 -3.368 0.113 0.216 0.264 0.019 0.047 0.067 -3.368 1.788 -0.071 -0.200 -0.303 -0.011 -0.032 -0.049 0.113 -0.071 1.454 0.107 -0.105 0.142 -0.012 0.002 0.216 -0.200 0.107 1.432 -0.089 -0.011 0.126 -0.006 0.264 -0.303 -0.105 -0.089 1.434 0.001 -0.006 0.119 0.019 -0.011 0.142 -0.011 0.001 0.017 -0.004 0.001 0.047 -0.032 -0.012 0.126 -0.006 -0.004 0.014 -0.001 0.067 -0.049 0.002 -0.006 0.119 0.001 -0.001 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 605.88150 605.88150 605.88150 Ewald -35.37524 -2367.05077 -5445.03806 -74.52381 -249.33771 -142.03543 Hartree 8345.63676 6132.49787 3387.20198 43.22871 -342.70139 -112.84180 E(xc) -1776.32637 -1775.88484 -1776.50518 -0.60864 0.69792 -0.16393 Local -13509.52624 -8969.71505 -3147.68308 1.13064 647.76194 258.05482 n-local -1553.59834 -1553.91546 -1548.55977 -1.44070 1.44238 0.09194 augment 646.66300 650.37741 646.83511 3.40963 -7.76366 0.29858 Kinetic 7269.40910 7264.92671 7243.04093 35.24240 -50.77929 2.99675 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.2358367 -12.8826206 -34.8265657 6.4382366 -0.6798076 6.4009449 in kB -15.6945985 -27.9425265 -75.5391517 13.9645963 -1.4745092 13.8837103 external PRESSURE = -39.7254255 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 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0.771E+01 0.242E+01 -.186E-02 -.662E-02 -.700E-02 0.249E+02 -.417E+01 -.894E+01 -.314E+02 0.208E+01 0.735E+01 0.627E+01 0.177E+01 0.189E+01 0.599E-03 0.734E-03 -.243E-03 -.177E+02 -.435E+02 0.432E+02 0.201E+02 0.490E+02 -.435E+02 -.239E+01 -.568E+01 -.399E-02 0.886E-03 -.206E-02 -.450E-04 ----------------------------------------------------------------------------------------------- 0.624E+01 -.719E+02 -.159E+01 -.330E-12 0.412E-12 -.462E-12 -.628E+01 0.720E+02 0.170E+01 0.474E-01 -.474E-01 -.116E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.47865 4.87702 6.99811 0.398448 0.153592 -0.299384 2.32918 5.76098 7.54402 -0.144684 0.395198 0.011965 2.65162 5.31638 1.04663 -0.283931 -0.138657 -0.596029 2.44782 4.36621 4.65740 -0.059145 -0.020261 0.196343 3.52341 3.95109 5.67514 -0.335857 -0.057381 0.122253 4.04898 1.47359 6.05236 -0.078810 0.188370 0.101206 0.33394 2.93004 6.84087 -0.267014 0.227920 0.356022 1.05837 3.60534 4.92436 -0.094130 0.860794 0.560062 7.32886 3.69877 8.78659 0.482167 0.063287 0.027276 7.83158 2.67446 7.62193 0.442347 0.280737 -0.452170 7.70398 6.25435 7.61723 -0.276556 -0.203593 0.175623 6.87379 5.11404 8.33623 0.335735 -0.086307 -0.253497 7.01472 6.44729 4.79714 0.310836 -0.260808 -0.268426 7.87762 5.87501 6.03278 0.526888 0.184483 0.083313 8.48067 8.37616 4.49596 0.403427 0.236036 -0.208192 7.07341 7.94019 4.50295 -0.510240 -0.359129 0.152103 8.21777 1.51168 2.84122 -0.325924 -0.307932 0.124502 8.85039 0.70914 3.98516 -0.073770 -0.020697 0.145017 3.82934 4.01236 7.99797 0.108165 0.112724 0.124700 4.37296 5.87465 6.73414 -0.297465 0.109726 0.094996 2.42964 7.03325 7.02772 0.090069 0.070927 -0.111076 2.03696 4.10299 1.08787 -0.136569 0.045714 -0.213001 2.11817 6.09424 2.01651 -0.009244 0.056151 -0.052372 3.95312 5.11776 1.32911 0.126724 0.096281 0.207337 2.92682 3.87864 3.46392 -0.413189 0.327423 0.140443 2.29891 5.70158 4.53337 0.270530 -0.054734 0.367185 4.72672 4.08500 5.06283 0.209340 0.030511 0.333702 5.13490 1.45991 5.26736 -0.272507 0.475686 -0.167368 3.29261 0.40264 5.72373 -0.083264 0.173988 0.062058 4.42004 1.33489 7.34539 0.068990 -0.021430 -0.005644 0.93517 1.74425 6.87936 0.314402 0.025245 0.149487 0.91553 3.71787 7.79632 0.115911 -0.395839 -0.104132 1.37245 2.46507 4.39375 0.331042 -1.173081 -0.258569 0.12186 4.15056 4.10884 0.225992 0.040587 0.283268 6.15686 3.17141 0.21525 0.168620 -0.535920 -0.036268 8.17462 3.72834 0.80885 0.433842 0.104456 -0.183862 8.01331 1.51720 8.28562 0.113981 -0.337647 -0.003551 6.80945 2.49916 6.76207 0.358507 -0.251733 0.075031 7.00469 7.38470 7.84045 -0.301701 0.281575 -0.585537 -0.12548 6.46845 8.20408 -0.270019 -0.311878 -0.082135 6.19554 5.69420 0.30879 0.353915 0.115354 0.483708 5.99562 4.74286 7.38561 -0.089877 -0.146531 0.037304 7.43496 5.73951 3.70469 -0.156045 0.093525 -0.050320 5.71831 6.19235 4.92717 -0.521594 -0.077420 0.238114 7.66725 4.53645 5.90339 0.060369 0.290028 -0.033916 0.18652 6.05970 5.78300 -0.962619 -0.275736 0.054844 -0.17382 8.35774 5.82596 0.477610 0.133662 -0.337932 0.13554 7.47743 3.76064 0.341552 -0.304505 -0.194846 6.44102 8.54395 5.53507 -0.514946 0.191594 -0.066315 6.46169 8.18608 3.31021 -0.123193 -0.201097 0.216613 8.34707 0.88469 1.65473 0.172273 -0.273319 -0.303273 6.88117 1.65020 3.13041 -0.099848 0.225208 -0.260783 1.14888 0.47303 3.76462 -0.050138 0.524331 -0.268200 8.48567 1.52850 5.05254 -0.019757 -0.327940 -0.261843 2.46766 6.00519 8.93061 -0.056478 0.470848 0.108030 3.25546 2.58759 5.86867 -0.303863 0.050574 0.668429 1.35127 5.45867 7.25366 -0.194653 -0.329505 0.295171 8.66025 2.51661 2.83908 0.085349 -0.163453 -0.337462 ----------------------------------------------------------------------------------- total drift: 0.006347 -0.006161 -0.008922 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -314.5868312874 eV energy without entropy= -314.6111129307 energy(sigma->0) = -314.59492517 d Force = 0.4270678E+00[ 0.207E+00, 0.647E+00] d Energy = 0.4277873E+00-0.720E-03 d Force = 0.1353351E+03[ 0.134E+03, 0.137E+03] d Ewald = 0.1353831E+03-0.480E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.427787 1 .order -0.427068 -0.647371 -0.206764 (g-gl).g = 0.128E+01 g.g = 0.134E+01 gl.gl = 0.182E+01 g(Force) = 0.134E+01 g(Stress)= 0.000E+00 ortho =-0.200E-01 gamma = 0.70386 trial = 0.48718 opt step = 0.71580 (harmonic = 0.71580) maximal distance =0.07229133 next E = -314.634626 (d E = -0.47558) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1305035E+00 (-0.8943386E+01) number of electron 338.0000005 magnetization augmentation part 48.4141340 magnetization free energy = -0.314456332302E+03 energy without entropy= -0.314481031360E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.1761530E+00 (-0.2040335E+00) number of electron 338.0000005 magnetization augmentation part 48.4358424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8738 0.8738 free energy = -0.314632485309E+03 energy without entropy= -0.314657477272E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 3) --------------------------------------- eigenvalue-minimisations : 3918 total energy-change (2. order) : 0.6484826E-03 (-0.3015812E-02) number of electron 338.0000005 magnetization augmentation part 48.4192922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 1.0163 1.9264 free energy = -0.314631836826E+03 energy without entropy= -0.314656446235E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 4) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) :-0.1964768E-02 (-0.2019477E-02) number of electron 338.0000005 magnetization augmentation part 48.4121637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2945 2.2952 0.8885 0.6999 free energy = -0.314633801595E+03 energy without entropy= -0.314658687879E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 5) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) :-0.9200178E-04 (-0.4183380E-03) number of electron 338.0000005 magnetization augmentation part 48.4131377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2500 2.4185 0.8641 0.8587 0.8587 free energy = -0.314633893596E+03 energy without entropy= -0.314658494118E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 6) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) : 0.2449622E-03 (-0.1482993E-03) number of electron 338.0000005 magnetization augmentation part 48.4140453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1987 2.4642 0.9922 0.9922 0.7724 0.7724 free energy = -0.314633648634E+03 energy without entropy= -0.314658372412E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 7) --------------------------------------- eigenvalue-minimisations : 3855 total energy-change (2. order) : 0.1484877E-04 (-0.3474539E-04) number of electron 338.0000005 magnetization augmentation part 48.4147118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2109 2.4622 1.1106 1.1106 0.9750 0.9750 0.6318 free energy = -0.314633633785E+03 energy without entropy= -0.314658256487E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 8) 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-0.062562 -0.166162 0.270651 8.33055 0.89538 1.63839 0.257121 -0.533378 -0.720354 6.88682 1.66398 3.11170 -0.243645 0.285011 -0.210479 1.13890 0.47153 3.74062 0.149131 0.525095 -0.253415 8.49226 1.53823 5.03600 -0.031009 -0.460832 -0.383827 2.48249 6.02179 8.93663 -0.096539 0.392667 -0.011042 3.24825 2.58569 5.88738 -0.056962 0.222384 0.657777 1.36176 5.45091 7.26289 -0.327890 -0.324811 0.310174 8.67885 2.51121 2.81823 0.056259 -0.141223 -0.318146 ----------------------------------------------------------------------------------- total drift: 0.004817 0.004648 -0.005454 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -314.6336244396 eV energy without entropy= -314.6582599021 energy(sigma->0) = -314.64183626 d Force = 0.4722136E-01[-0.259E-02, 0.970E-01] d Energy = 0.4679315E-01 0.428E-03 d Force = 0.6237914E+02[ 0.620E+02, 0.628E+02] d Ewald = 0.6238434E+02-0.520E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7023807E+00 (-0.4610899E+02) number of electron 337.9999987 magnetization augmentation part 48.3810729 magnetization free energy = -0.313931253054E+03 energy without entropy= -0.313957208909E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 2) --------------------------------------- eigenvalue-minimisations : 3846 total energy-change (2. order) :-0.1075982E+01 (-0.1241443E+01) number of electron 337.9999989 magnetization augmentation part 48.4672456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8134 0.8134 free energy = -0.315007234672E+03 energy without entropy= -0.315032997287E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 3) --------------------------------------- eigenvalue-minimisations : 3828 total energy-change (2. order) : 0.2580255E-01 (-0.1835135E-01) number of electron 337.9999989 magnetization augmentation part 48.3962179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 0.9676 1.7764 free energy = -0.314981432126E+03 energy without entropy= -0.315005487293E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 4) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) :-0.5265360E-02 (-0.1055935E-01) number of electron 337.9999989 magnetization augmentation part 48.3555805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2790 2.2172 0.8099 0.8099 free energy = -0.314986697486E+03 energy without entropy= -0.315010869629E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 5) --------------------------------------- eigenvalue-minimisations : 3693 total energy-change (2. order) :-0.2716107E-02 (-0.2309935E-02) number of electron 337.9999989 magnetization augmentation part 48.3632812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3250 2.4574 0.8668 0.9879 0.9879 free energy = -0.314989413593E+03 energy without entropy= -0.315013571278E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 6) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) : 0.7770027E-03 (-0.7651527E-03) number of electron 337.9999989 magnetization augmentation part 48.3653037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2632 2.4445 0.8843 0.8843 1.0516 1.0516 free energy = -0.314988636590E+03 energy without entropy= -0.315012787384E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 7) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) : 0.8697172E-04 (-0.9004460E-04) number of electron 337.9999989 magnetization augmentation part 48.3694540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2943 2.4370 1.2346 1.2346 0.9955 0.9955 0.8686 free energy = -0.314988549618E+03 energy without entropy= -0.315012722046E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 8) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) : 0.1927808E-04 (-0.1696546E-04) number of electron 337.9999989 magnetization augmentation part 48.3705198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3125 2.4945 1.7479 1.0048 1.0048 1.0525 0.9415 0.9415 free energy = -0.314988530340E+03 energy without entropy= -0.315012687709E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 9) --------------------------------------- eigenvalue-minimisations : 3306 total energy-change (2. order) : 0.7077208E-05 (-0.5194924E-05) number of electron 337.9999989 magnetization augmentation part 48.3705198 magnetization free energy = -0.314988523263E+03 energy without entropy= -0.315012709392E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4185 2 -57.4801 3 -60.4466 4 -58.7779 5 -58.4976 6 -60.7212 7 -58.9930 8 -58.8326 9 -58.9735 10 -59.0144 11 -59.1655 12 -58.8633 13 -58.8942 14 -59.2690 15 -58.6911 16 -58.6896 17 -57.8868 18 -58.5163 19 -81.4109 20 -81.2918 21 -80.7194 22 -81.4089 23 -81.0753 24 -81.0116 25 -81.3589 26 -81.9300 27 -81.5953 28 -81.5377 29 -81.3685 30 -81.3818 31 -81.9740 32 -82.2293 33 -81.7959 34 -82.1172 35 -81.5898 36 -81.9103 37 -81.6428 38 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-.269E+01 -.539E+01 0.893E-01 0.144E-02 0.300E-02 0.107E-02 ----------------------------------------------------------------------------------------------- 0.118E+02 -.577E+02 -.602E+01 0.195E-12 -.220E-12 -.774E-12 -.118E+02 0.577E+02 0.598E+01 0.354E-01 -.786E-02 0.401E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.51036 4.90865 6.99820 0.197023 0.046150 0.168402 2.34415 5.78210 7.56649 0.019209 0.290422 -0.186433 2.64541 5.34006 1.03808 0.208426 0.080722 0.445798 2.44842 4.36814 4.68236 0.536838 -0.362817 -0.118478 3.52881 3.96021 5.69847 -0.242512 -0.545642 0.307390 4.05363 1.47405 6.06559 -0.306507 0.302960 0.038527 0.32665 2.91003 6.85991 0.360746 0.138097 0.269209 1.08183 3.60804 4.93878 -0.183119 -1.106292 -0.008856 7.34571 3.66440 8.80803 0.339432 0.445104 0.131358 7.85998 2.66075 7.61450 0.104605 -0.140932 0.252353 7.66786 6.22667 7.61093 0.057018 0.121203 0.127789 6.87783 5.08321 8.35919 -0.067747 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-0.166246 -0.136957 0.202540 8.30474 0.90265 1.58780 0.259289 -0.529068 -0.239850 6.89164 1.69836 3.06956 -0.411731 0.283639 -0.082402 1.12314 0.48208 3.68698 0.197758 0.182833 -0.348721 8.50442 1.54547 4.99365 -0.183598 -0.315998 -0.141981 2.50910 6.06448 8.94817 -0.121798 0.145014 -0.259456 3.23264 2.58766 5.94103 0.297566 0.506001 0.607531 1.37392 5.42734 7.28898 -0.109995 -0.101359 0.418733 8.71680 2.49697 2.76911 -0.094663 -0.341158 -0.199279 ----------------------------------------------------------------------------------- total drift: 0.004672 -0.004255 0.001972 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -314.9885232630 eV energy without entropy= -315.0127093924 energy(sigma->0) = -314.99658531 d Force = 0.3605090E+00[ 0.863E-01, 0.635E+00] d Energy = 0.3548988E+00 0.561E-02 d Force = 0.1528246E+03[ 0.151E+03, 0.154E+03] d Ewald = 0.1528601E+03-0.355E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.354899 1 .order -0.360509 -0.634721 -0.086297 (g-gl).g = 0.113E+01 g.g = 0.120E+01 gl.gl = 0.134E+01 g(Force) = 0.120E+01 g(Stress)= 0.000E+00 ortho =-0.113E-01 gamma = 0.84214 trial = 0.53290 opt step = 0.62324 (harmonic = 0.61676) maximal distance =0.06274457 next E = -314.995811 (d E = -0.36219) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1912210E-01 (-0.1326252E+01) number of electron 337.9999989 magnetization augmentation part 48.3625342 magnetization free energy = -0.314969408244E+03 energy without entropy= -0.314993546260E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 2) --------------------------------------- eigenvalue-minimisations : 3828 total energy-change (2. order) :-0.2602172E-01 (-0.3034336E-01) number of electron 337.9999989 magnetization augmentation part 48.3683808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8665 0.8665 free energy = -0.314995429968E+03 energy without entropy= -0.315019902645E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 3) --------------------------------------- eigenvalue-minimisations : 3918 total energy-change (2. order) : 0.3499397E-03 (-0.6088001E-03) number of electron 337.9999989 magnetization augmentation part 48.3638115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2454 0.9654 1.5255 free energy = -0.314995080028E+03 energy without entropy= -0.315019231299E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 4) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) :-0.1711602E-03 (-0.2191690E-03) number of electron 337.9999989 magnetization augmentation part 48.3625931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 2.3141 0.9076 0.6443 free energy = -0.314995251189E+03 energy without entropy= -0.315019547088E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 5) --------------------------------------- eigenvalue-minimisations : 3666 total energy-change (2. order) :-0.1705406E-03 (-0.8478430E-04) number of electron 337.9999989 magnetization augmentation part 48.3624076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2292 2.3883 0.9261 0.9261 0.6762 free energy = -0.314995421729E+03 energy without entropy= -0.315019642142E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 6) --------------------------------------- eigenvalue-minimisations : 3702 total energy-change (2. order) : 0.2133169E-04 (-0.1526187E-04) number of electron 337.9999989 magnetization augmentation part 48.3625829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2346 2.4773 1.1283 1.1283 0.7777 0.6614 free energy = -0.314995400397E+03 energy without entropy= -0.315019625913E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 7) --------------------------------------- eigenvalue-minimisations : 3657 total energy-change (2. order) :-0.5770453E-06 (-0.5417738E-05) number of electron 337.9999989 magnetization augmentation part 48.3625829 magnetization free energy = -0.314995400975E+03 energy without entropy= -0.315019627511E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4267 2 -57.4994 3 -60.4492 4 -58.7915 5 -58.5004 6 -60.7198 7 -59.0091 8 -58.8271 9 -58.9859 10 -59.0239 11 -59.1665 12 -58.8715 13 -58.8887 14 -59.2758 15 -58.6874 16 -58.6868 17 -57.8787 18 -58.5131 19 -81.4033 20 -81.3169 21 -80.7455 22 -81.4356 23 -81.0584 24 -80.9876 25 -81.3556 26 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0.467E+02 -.410E+02 -.271E+01 -.534E+01 0.109E+00 0.493E-03 0.131E-02 0.297E-03 ----------------------------------------------------------------------------------------------- 0.127E+02 -.554E+02 -.626E+01 -.565E-12 0.995E-12 -.789E-12 -.127E+02 0.554E+02 0.624E+01 0.107E-01 0.299E-02 0.260E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.51504 4.91240 6.99782 0.105974 0.029140 0.240787 2.34585 5.78536 7.56905 0.015935 0.240894 -0.216269 2.64434 5.34248 1.03645 0.286175 0.122378 0.597222 2.44906 4.36804 4.68532 0.562594 -0.386418 -0.158763 3.52843 3.96084 5.70142 -0.171500 -0.593064 0.322175 4.05392 1.47450 6.06719 -0.329452 0.305087 0.031405 0.32565 2.90858 6.86283 0.444954 0.073594 0.218489 1.08372 3.61048 4.94153 -0.150133 -1.452453 -0.091857 7.34853 3.66113 8.81068 0.292943 0.451583 0.127005 7.86363 2.65981 7.61306 0.064781 -0.230871 0.364482 7.66379 6.22312 7.61072 0.066183 0.194959 0.093700 6.87888 5.07973 8.36118 -0.144510 0.271290 0.052873 6.98606 6.44391 4.79541 -0.350284 0.286313 0.267507 7.87459 5.87477 6.04006 -1.474562 -0.386148 0.054958 8.46893 8.39774 4.47061 -0.623635 -0.705367 -0.112793 7.03851 7.94546 4.47691 0.072358 0.010288 0.615462 8.21008 1.51263 2.77780 0.087191 -0.094324 0.133693 8.83466 0.70032 3.93406 -0.063673 0.675983 -0.446987 3.90036 4.05066 8.01089 -0.333494 0.461796 -0.132154 4.38164 5.92013 6.68530 -0.350829 -0.220523 0.556390 2.41939 7.04504 7.03167 -0.058354 0.071825 -0.162212 2.03599 4.13410 1.07262 -0.220834 0.042055 -0.453235 2.10319 6.11016 2.03020 -0.028541 -0.078794 -0.301748 3.94937 5.13684 1.36996 -0.175652 0.125051 -0.070994 2.94922 3.90437 3.48497 -0.502981 0.144490 0.142554 2.33033 5.69423 4.56510 -0.115833 0.552506 0.415500 4.74770 4.07386 5.10469 -0.260720 -0.140361 0.309313 5.11423 1.50626 5.23698 -0.539469 0.364685 0.171868 3.28773 0.40686 5.73495 0.126409 0.242940 0.044496 4.45517 1.29930 7.35180 0.131635 0.030937 -0.304682 0.93553 1.71703 6.90171 0.015081 0.325245 -0.011247 0.93801 3.70494 7.79392 -0.084463 -0.482176 -0.048941 1.43414 2.40951 4.41597 -0.019531 1.144773 0.546788 0.12536 4.09792 4.13090 0.388993 0.164255 0.151624 6.19152 3.11674 0.28813 0.616384 -0.264939 -0.453786 8.22074 3.73068 0.81434 0.319046 -0.003285 -0.360702 8.04121 1.49418 8.29506 0.137425 -0.042583 -0.297510 6.83804 2.46202 6.77105 0.281143 -0.099933 -0.119254 6.91550 7.33979 7.77496 -0.064886 0.032344 -0.354295 -0.16514 6.49141 8.19835 -0.498408 -0.265032 -0.107725 6.24824 5.70893 0.36867 0.552196 -0.535851 -0.143464 5.97044 4.71360 7.43152 0.141021 -0.004760 0.287720 7.38501 5.71229 3.73097 -0.100904 -0.063662 -0.369322 5.66419 6.22482 4.95347 0.498915 0.008630 -0.164728 7.62770 4.52959 5.87783 0.068725 0.214854 0.198517 0.12886 6.04221 5.79977 0.890819 0.098478 -0.258189 -0.18684 8.39423 5.79263 0.529495 -0.030654 -0.128106 0.09826 7.45570 3.75761 0.514779 -0.123218 -0.216875 6.40332 8.57822 5.51010 -0.222875 -0.155913 -0.527816 6.43878 8.17824 3.28081 -0.182823 -0.133027 0.192689 8.30036 0.90389 1.57922 0.260775 -0.528199 -0.153572 6.89246 1.70418 3.06242 -0.439074 0.285216 -0.059760 1.12047 0.48387 3.67789 0.205910 0.127214 -0.365144 8.50648 1.54670 4.98648 -0.209240 -0.289295 -0.098477 2.51361 6.07171 8.95012 -0.127820 0.099089 -0.302336 3.22999 2.58800 5.95013 0.360413 0.552237 0.597569 1.37598 5.42335 7.29340 -0.070055 -0.061682 0.436980 8.72324 2.49456 2.76079 -0.123716 -0.377594 -0.178823 ----------------------------------------------------------------------------------- total drift: 0.002693 -0.005231 0.004665 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -314.9954009745 eV energy without entropy= -315.0196275111 energy(sigma->0) = -315.00347649 d Force = 0.6974583E-02[-0.680E-03, 0.146E-01] d Energy = 0.6877712E-02 0.969E-04 d Force = 0.2560723E+02[ 0.256E+02, 0.257E+02] d Ewald = 0.2560743E+02-0.200E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4682268E+00 (-0.3860272E+02) number of electron 338.0000003 magnetization augmentation part 48.3841396 magnetization free energy = -0.314527173582E+03 energy without entropy= -0.314552131251E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 2) --------------------------------------- eigenvalue-minimisations : 3855 total energy-change (2. order) :-0.8362746E+00 (-0.9640932E+00) number of electron 338.0000003 magnetization augmentation part 48.4424069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8332 0.8332 free energy = -0.315363448144E+03 energy without entropy= -0.315388714495E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 3) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) : 0.1365941E-01 (-0.1617037E-01) number of electron 338.0000002 magnetization augmentation part 48.3943683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 0.9981 1.6505 free energy = -0.315349788731E+03 energy without entropy= -0.315373662488E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 4) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) :-0.5114591E-02 (-0.8575665E-02) number of electron 338.0000003 magnetization augmentation part 48.3765451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2651 2.2475 0.8709 0.6770 free energy = -0.315354903322E+03 energy without entropy= -0.315379445350E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 5) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) :-0.2841552E-02 (-0.2654253E-02) number of electron 338.0000002 magnetization augmentation part 48.3748933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 2.3510 0.7977 0.7977 0.7350 free energy = -0.315357744874E+03 energy without entropy= -0.315381454053E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 6) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.1052626E-02 (-0.5022452E-03) number of electron 338.0000002 magnetization augmentation part 48.3760294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1965 2.4808 1.0426 1.0426 0.7881 0.6284 free energy = -0.315356692247E+03 energy without entropy= -0.315380390900E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 7) --------------------------------------- eigenvalue-minimisations : 3828 total energy-change (2. order) : 0.1032274E-03 (-0.2403635E-03) number of electron 338.0000002 magnetization augmentation part 48.3776671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2021 2.4780 1.0433 1.0433 1.0171 1.0171 0.6135 free energy = -0.315356589020E+03 energy without entropy= -0.315380277233E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 8) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) : 0.2986871E-04 (-0.1702451E-04) number of electron 338.0000002 magnetization augmentation part 48.3790512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2149 2.5037 1.0409 1.0409 1.2488 1.3018 0.7480 0.6198 free energy = -0.315356559151E+03 energy without entropy= -0.315380247688E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 9) --------------------------------------- eigenvalue-minimisations : 3387 total energy-change (2. order) : 0.7482129E-05 (-0.4765296E-05) number of electron 338.0000002 magnetization augmentation part 48.3790512 magnetization free energy = -0.315356551669E+03 energy without entropy= -0.315380240951E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.3751 2 -57.4167 3 -60.4782 4 -58.7097 5 -58.4401 6 -60.7792 7 -58.9537 8 -58.7630 9 -58.9892 10 -58.9579 11 -59.1827 12 -58.9073 13 -58.8988 14 -59.2150 15 -58.6547 16 -58.7447 17 -57.8732 18 -58.5621 19 -81.4181 20 -81.4532 21 -80.7898 22 -81.4905 23 -81.1401 24 -81.0902 25 -81.5538 26 -81.6819 27 -81.5008 28 -81.5916 29 -81.4246 30 -81.3950 31 -81.8782 32 -82.4142 33 -81.7881 34 -82.1378 35 -81.5427 36 -82.0439 37 -81.5362 38 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2581346 -20.5249495 -34.6281986 7.6708336 -0.5513442 6.2640559 in kB -24.4190008 -44.5188104 -75.1088916 16.6381110 -1.1958708 13.5867966 external PRESSURE = -48.0155676 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.290E+01 -.524E+01 0.256E+00 0.106E-02 0.103E-02 -.475E-03 ----------------------------------------------------------------------------------------------- 0.172E+02 -.533E+02 0.120E+00 -.245E-12 -.103E-11 -.227E-12 -.172E+02 0.534E+02 -.167E+00 0.126E-02 -.702E-01 0.549E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.54059 4.93135 7.00241 -1.044956 -0.104214 0.235059 2.35456 5.80757 7.57572 -0.199811 -0.355532 -0.166933 2.64676 5.35747 1.04445 0.142558 0.346798 0.128448 2.46712 4.35728 4.69549 -0.170847 0.385215 0.298576 3.52204 3.94810 5.72432 0.271588 0.089892 0.244466 4.04657 1.48479 6.07579 -0.198275 0.237032 0.120142 0.33262 2.90351 6.88276 0.156261 -0.243654 -0.497991 1.08889 3.58376 4.95245 0.236688 -0.704419 0.357566 7.36997 3.65726 8.82693 0.086354 0.057050 -0.362853 7.88310 2.64913 7.61576 0.001181 -0.232667 0.497854 7.64580 6.21106 7.61222 -0.315416 0.208276 -0.367826 6.88012 5.07003 8.37225 0.062181 0.165085 0.209402 6.96663 6.45022 4.79995 -0.338658 -0.149765 0.173224 7.83521 5.86352 6.04535 -0.121491 -0.019941 -0.198348 8.44850 8.39125 4.45447 0.288949 -0.298946 -0.371160 7.01712 7.94517 4.48384 0.407611 -0.021505 -0.152069 8.20713 1.50887 2.75496 -0.234267 0.061856 -0.880729 8.82380 0.71675 3.89705 -0.028366 -0.633989 -0.159264 3.92595 4.08342 8.01379 -0.355436 0.247212 0.221410 4.37292 5.93586 6.67799 0.344531 0.055642 0.469979 2.41325 7.05267 7.02858 -0.141399 0.242840 -0.272893 2.02852 4.15076 1.05142 -0.090899 0.128155 -0.398873 2.09496 6.11635 2.02848 -0.101422 -0.027276 -0.141231 3.94411 5.15022 1.38944 -0.109265 0.058137 -0.102983 2.94357 3.92276 3.50041 -0.206555 -0.069951 -0.298734 2.34336 5.70648 4.59407 -0.057750 -0.120738 0.452388 4.75260 4.06481 5.13527 -0.253577 -0.235309 0.208206 5.08723 1.54153 5.22638 -0.399453 0.307554 0.094083 3.28870 0.41663 5.74204 -0.037666 0.231349 -0.025033 4.47640 1.28260 7.34596 0.139843 0.072339 -0.209905 0.93837 1.71200 6.91330 0.088124 -0.009173 -0.100581 0.94646 3.68176 7.78967 0.292077 0.115868 0.507644 1.46709 2.40090 4.43775 -0.087742 0.542530 0.347902 0.13959 4.07668 4.14770 0.112343 0.144703 -0.100851 6.22574 3.07909 0.31111 0.694446 0.007153 -0.479803 8.25416 3.73203 0.80542 0.434432 0.062088 -0.098092 8.05940 1.47832 8.29207 0.128817 0.047700 -0.284674 6.86181 2.43952 6.77269 0.180692 0.030843 -0.187036 6.86790 7.32122 7.72994 0.040404 -0.040172 -0.100081 -0.20070 6.49351 8.19156 -0.156696 -0.070085 0.067250 6.29100 5.70169 0.39694 0.292300 -0.461041 -0.039243 5.96119 4.69827 7.46232 0.114688 0.029832 0.161937 7.35679 5.69754 3.73316 -0.132181 0.224824 -0.093461 5.64722 6.24036 4.96311 0.328129 -0.058419 -0.246084 7.61098 4.53529 5.87091 -0.152685 -0.274761 0.209246 0.11923 6.03473 5.80110 0.026662 0.087247 -0.054784 -0.17595 8.41181 5.77117 0.303023 -0.103848 -0.285858 0.09720 7.43882 3.74821 0.069817 0.283027 0.017358 6.37676 8.59126 5.48153 -0.331008 0.052480 -0.102858 6.42229 8.16980 3.27326 -0.104501 -0.154248 0.284544 8.28605 0.89583 1.53349 0.186294 -0.324543 0.652517 6.88476 1.74006 3.02614 -0.021589 0.140877 -0.063579 1.11296 0.49594 3.62403 -0.109052 0.122979 -0.306262 8.51092 1.54497 4.94901 -0.196589 0.058353 0.146620 2.53211 6.10948 8.95158 0.006097 -0.176796 0.147474 3.22672 2.60430 6.01017 0.294843 0.136650 0.628092 1.38412 5.40231 7.32648 0.170166 0.192754 0.400659 8.75119 2.47280 2.71561 -0.203547 -0.283348 -0.131973 ----------------------------------------------------------------------------------- total drift: 0.003216 0.003635 0.008004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -315.3565516690 eV energy without entropy= -315.3802409509 energy(sigma->0) = -315.36444810 d Force = 0.3623310E+00[ 0.157E+00, 0.567E+00] d Energy = 0.3611507E+00 0.118E-02 d Force = 0.6777923E+02[ 0.671E+02, 0.685E+02] d Ewald = 0.6779625E+02-0.170E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.361151 1 .order -0.362331 -0.567222 -0.157440 (g-gl).g = 0.956E+00 g.g = 0.104E+01 gl.gl = 0.120E+01 g(Force) = 0.104E+01 g(Stress)= 0.000E+00 ortho =-0.753E-02 gamma = 0.79613 trial = 0.55097 opt step = 0.76788 (harmonic = 0.76265) maximal distance =0.08368219 next E = -315.387471 (d E = -0.39207) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.8680585E-01 (-0.5986322E+01) number of electron 338.0000000 magnetization augmentation part 48.3837181 magnetization free energy = -0.315269753304E+03 energy without entropy= -0.315293788564E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 2) --------------------------------------- eigenvalue-minimisations : 3846 total energy-change (2. order) :-0.1155729E+00 (-0.1351872E+00) number of electron 338.0000000 magnetization augmentation part 48.3957240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8713 0.8713 free energy = -0.315385326209E+03 energy without entropy= -0.315409335405E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 3) --------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) : 0.8992469E-03 (-0.2980691E-02) number of electron 338.0000000 magnetization augmentation part 48.3872702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2052 1.0060 1.4045 free energy = -0.315384426962E+03 energy without entropy= -0.315408270265E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 4) --------------------------------------- eigenvalue-minimisations : 3855 total energy-change (2. order) :-0.7474830E-03 (-0.1403486E-02) number of electron 338.0000000 magnetization augmentation part 48.3860694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2703 2.3164 0.9264 0.5679 free energy = -0.315385174445E+03 energy without entropy= -0.315408976728E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 5) --------------------------------------- eigenvalue-minimisations : 3702 total energy-change (2. order) :-0.6578127E-03 (-0.6038871E-03) number of electron 338.0000000 magnetization augmentation part 48.3845544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1058 2.3540 0.7232 0.7232 0.6226 free energy = -0.315385832257E+03 energy without entropy= -0.315409480309E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 6) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) : 0.1266541E-03 (-0.7240254E-04) number of electron 338.0000000 magnetization augmentation part 48.3848394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1988 2.4793 1.0839 1.0839 0.7839 0.5628 free energy = -0.315385705603E+03 energy without entropy= -0.315409345950E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 7) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.3788919E-04 (-0.5869156E-04) number of electron 338.0000000 magnetization augmentation part 48.3849471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1459 2.4770 0.5640 0.9559 0.9559 0.9613 0.9613 free energy = -0.315385667714E+03 energy without entropy= -0.315409306738E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 8) --------------------------------------- eigenvalue-minimisations : 3243 total energy-change (2. order) : 0.3666129E-05 (-0.5376312E-05) number of electron 338.0000000 magnetization augmentation part 48.3849471 magnetization free energy = 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Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 605.88150 605.88150 605.88150 Ewald -301.36591 -2579.39248 -5301.64582 33.05357 -332.43422 -67.63657 Hartree 8092.81448 5947.76349 3492.09208 111.08126 -398.81376 -72.19630 E(xc) -1775.68321 -1775.28729 -1775.75445 -0.40553 0.61734 -0.07069 Local -12991.14370 -8572.37601 -3398.82291 -168.49080 784.55260 150.18453 n-local -1552.80291 -1552.16315 -1548.83524 -2.28887 1.51296 -0.22729 augment 646.55866 649.60528 647.22401 3.28917 -7.53123 -0.54239 Kinetic 7264.32706 7255.49395 7246.06998 31.60784 -48.11768 -3.09444 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.4140148 -20.4746914 -33.7908421 7.8466221 -0.2139986 6.4168305 in kB -24.7571066 -44.4098001 -73.2926573 17.0193978 -0.4641650 13.9181662 external PRESSURE = -47.4865213 kB Pullay stress = 0.0000000 kB VOLUME 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2.46424 2.69782 -0.241728 -0.255418 -0.114660 ----------------------------------------------------------------------------------- total drift: 0.001086 -0.002723 -0.004478 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -315.3856640478 eV energy without entropy= -315.4093069419 energy(sigma->0) = -315.39354501 d Force = 0.2960357E-01[-0.277E-02, 0.620E-01] d Energy = 0.2911238E-01 0.491E-03 d Force = 0.2629151E+02[ 0.262E+02, 0.264E+02] d Ewald = 0.2629272E+02-0.121E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4760248E+00 (-0.3938201E+02) number of electron 337.9999985 magnetization augmentation part 48.4217053 magnetization free energy = -0.314909642893E+03 energy without entropy= -0.314934357268E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.8293181E+00 (-0.9550667E+00) number of electron 337.9999985 magnetization augmentation part 48.4523442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8481 0.8481 free energy = -0.315738960988E+03 energy without entropy= -0.315762995384E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 3) --------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.6279450E-02 (-0.1479853E-01) number of electron 337.9999985 magnetization augmentation part 48.4102981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4275 1.0222 1.8329 free energy = -0.315732681538E+03 energy without entropy= -0.315756594500E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 4) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.8558261E-02 (-0.9807949E-02) number of electron 337.9999985 magnetization augmentation part 48.3968054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2865 2.2674 0.8580 0.7342 free energy = -0.315741239799E+03 energy without entropy= -0.315765359412E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 5) --------------------------------------- eigenvalue-minimisations : 3693 total energy-change (2. order) :-0.3408212E-03 (-0.1710534E-02) number of electron 337.9999985 magnetization augmentation part 48.3972594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 2.4509 0.9296 0.9296 0.8779 free energy = -0.315741580620E+03 energy without entropy= -0.315765472986E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 6) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.1126954E-02 (-0.8561154E-03) number of electron 337.9999985 magnetization augmentation part 48.3971454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2207 2.4756 1.0090 1.0090 0.8049 0.8049 free energy = -0.315740453666E+03 energy without entropy= -0.315764469997E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 7) --------------------------------------- eigenvalue-minimisations : 3927 total energy-change (2. order) : 0.3620953E-05 (-0.1908157E-03) number of electron 337.9999985 magnetization augmentation part 48.3986903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2067 2.4699 0.9843 0.9843 1.1169 1.1169 0.5680 free energy = -0.315740450046E+03 energy without entropy= -0.315764314843E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 8) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.4075085E-04 (-0.1734345E-04) number of electron 337.9999985 magnetization augmentation part 48.4001655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2351 2.5283 1.3406 1.3406 0.9981 0.9981 0.8795 0.5605 free energy = -0.315740409295E+03 energy without entropy= -0.315764303610E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 9) --------------------------------------- eigenvalue-minimisations : 3639 total energy-change (2. order) : 0.4595164E-05 (-0.5296626E-05) number of electron 337.9999985 magnetization augmentation part 48.4001655 magnetization free energy 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Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 605.88150 605.88150 605.88150 Ewald -351.33621 -2623.54814 -5249.46903 25.16033 -324.20921 -66.28902 Hartree 8052.79807 5901.47518 3536.53900 118.46826 -395.89552 -64.19243 E(xc) -1775.94391 -1775.50563 -1775.97862 -0.46661 0.63903 -0.10904 Local -12900.73838 -8479.77646 -3497.08379 -170.82164 775.42067 139.48705 n-local -1553.27597 -1552.57552 -1549.08236 -1.76523 1.46258 0.25260 augment 646.57972 649.55156 647.49848 3.41926 -7.64245 -0.74748 Kinetic 7266.09664 7254.14136 7248.62092 32.83827 -48.93581 -3.31250 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.9385355 -20.3561603 -33.0738865 6.8326313 0.8392882 5.0891823 in kB -21.5567779 -44.1527050 -71.7375738 14.8200422 1.8204241 11.0384847 external PRESSURE = -45.8156856 kB Pullay stress = 0.0000000 kB VOLUME and 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7.29490 7.67092 -0.005232 0.080931 0.204076 -0.24766 6.49664 8.18628 0.028147 0.164105 0.061818 6.35221 5.68100 0.43397 -0.094469 -0.194617 0.324273 5.95232 4.67932 7.50577 0.015911 -0.005404 0.067918 7.31601 5.68694 3.73627 -0.048936 0.318868 0.011628 5.63177 6.25853 4.96845 -0.476653 -0.249710 -0.195503 7.58282 4.53022 5.86724 -0.224602 -0.468115 0.172729 0.09985 6.02726 5.80322 -0.553594 0.070838 0.038073 -0.15610 8.43140 5.73392 0.103008 -0.225514 -0.296049 0.09324 7.42789 3.73851 0.030644 0.114987 -0.163566 6.33195 8.61205 5.44589 0.052096 0.016997 -0.040268 6.39870 8.15440 3.27155 -0.009577 -0.142823 0.093317 8.27142 0.87868 1.49812 0.002445 -0.533328 0.209515 6.87844 1.78924 2.97684 0.170155 0.017216 -0.206189 1.09733 0.51505 3.54611 -0.216936 0.082970 -0.157143 8.51174 1.54792 4.90632 -0.103161 -0.101547 -0.141104 2.55780 6.15168 8.96156 0.070147 -0.232320 -0.132247 3.22977 2.62437 6.10583 0.001687 0.072504 0.568426 1.40195 5.38249 7.37996 -0.221749 0.258156 0.219318 8.78165 2.43760 2.65328 -0.201527 0.036809 -0.140058 ----------------------------------------------------------------------------------- total drift: 0.005885 -0.001934 -0.000824 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -315.7404046995 eV energy without entropy= -315.7642955070 energy(sigma->0) = -315.74836830 d Force = 0.3556472E+00[ 0.176E+00, 0.536E+00] d Energy = 0.3547407E+00 0.907E-03 d Force = 0.4194389E+02[ 0.418E+02, 0.420E+02] d Ewald = 0.4194902E+02-0.513E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.354741 1 .order -0.355647 -0.535569 -0.175726 (g-gl).g = 0.977E+00 g.g = 0.101E+01 gl.gl = 0.104E+01 g(Force) = 0.101E+01 g(Stress)= 0.000E+00 ortho =-0.128E-01 gamma = 0.94346 trial = 0.53730 opt step = 0.80576 (harmonic = 0.79968) maximal distance =0.10799764 next E = -315.784194 (d E = -0.39853) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1480764E+00 (-0.9842336E+01) number of electron 337.9999992 magnetization augmentation part 48.4126113 magnetization free energy = -0.315592332936E+03 energy without entropy= -0.315616842124E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.1874029E+00 (-0.2190789E+00) number of electron 337.9999992 magnetization augmentation part 48.4185074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8850 0.8850 free energy = -0.315779735793E+03 energy without entropy= -0.315803985205E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 3) --------------------------------------- eigenvalue-minimisations : 3954 total energy-change (2. order) :-0.1077208E-03 (-0.3290076E-02) number of electron 337.9999992 magnetization augmentation part 48.4085580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5112 1.0269 1.9956 free energy = -0.315779843514E+03 energy without entropy= -0.315803954354E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 4) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) :-0.2935507E-02 (-0.2550713E-02) number of electron 337.9999992 magnetization augmentation part 48.4056415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2948 2.3156 0.9103 0.6585 free energy = -0.315782779021E+03 energy without entropy= -0.315807090512E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 5) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.1824406E-03 (-0.4612274E-03) number of electron 337.9999992 magnetization augmentation part 48.4056485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2502 2.4310 0.8851 0.8424 0.8424 free energy = -0.315782596580E+03 energy without entropy= -0.315806705455E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 6) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.3365465E-03 (-0.1932373E-03) number of electron 337.9999992 magnetization augmentation part 48.4057229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1916 2.4713 0.9708 0.9708 0.7724 0.7724 free energy = -0.315782260034E+03 energy without entropy= -0.315806457699E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 7) --------------------------------------- eigenvalue-minimisations : 3810 total energy-change (2. order) : 0.2292873E-04 (-0.5041686E-04) number of electron 337.9999992 magnetization augmentation part 48.4060737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2031 2.4745 1.1486 1.1486 0.9337 0.9337 0.5796 free energy = -0.315782237105E+03 energy without entropy= -0.315806335019E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 8) --------------------------------------- eigenvalue-minimisations : 3549 total energy-change (2. order) : 0.7853105E-05 (-0.5335698E-05) number of electron 337.9999992 magnetization augmentation part 48.4060737 magnetization free energy = -0.315782229252E+03 energy without entropy= -0.315806348056E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.3351 2 -57.3669 3 -60.4146 4 -58.6907 5 -58.5087 6 -60.8041 7 -58.8568 8 -58.8361 9 -58.9951 10 -58.9293 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0.308E+02 -.297E+01 -.130E+02 -.373E+02 0.360E+00 0.120E+02 0.601E+01 0.284E+01 0.115E+01 -.169E-03 -.958E-05 0.154E-04 -.351E+02 -.406E+02 0.352E+02 0.383E+02 0.459E+02 -.356E+02 -.337E+01 -.514E+01 0.216E+00 0.110E-04 -.182E-02 -.479E-03 ----------------------------------------------------------------------------------------------- 0.240E+02 -.651E+02 -.328E-01 -.277E-12 0.966E-12 0.711E-14 -.240E+02 0.651E+02 0.957E-01 0.117E-01 -.962E-02 -.602E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.52726 4.95794 7.01967 -0.018149 0.360233 0.192076 2.35843 5.82382 7.58227 0.222488 0.579488 0.405857 2.65451 5.40065 1.05681 -0.337506 -0.176743 -0.658379 2.48127 4.36431 4.73322 -0.235765 -0.033727 0.285490 3.52790 3.94015 5.77300 -0.144186 0.706672 -0.078903 4.02781 1.51122 6.09716 0.222259 -0.046281 0.126748 0.34593 2.87928 6.88659 0.511894 0.308036 -0.098936 1.11273 3.52044 4.99299 -0.436002 1.618878 0.534957 7.40790 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8.43773 5.71952 0.048675 -0.270714 -0.271059 0.09147 7.42575 3.73552 0.103778 -0.059880 -0.303362 6.31479 8.61988 5.43371 0.265585 -0.046985 -0.087943 6.39016 8.14837 3.27219 0.021825 -0.135124 -0.018751 8.26693 0.87170 1.48944 -0.079106 -0.701624 -0.203247 6.87680 1.80675 2.95935 0.196309 -0.017042 -0.282188 1.09099 0.52222 3.51777 -0.211987 0.058474 -0.090555 8.51128 1.54974 4.89236 -0.062572 -0.246429 -0.325220 2.56699 6.16534 8.96625 0.076170 -0.205476 -0.344034 3.23194 2.63118 6.14181 -0.112361 0.127936 0.529619 1.40925 5.37673 7.40018 -0.468307 0.228248 0.145437 8.79137 2.42429 2.63103 -0.187931 0.167346 -0.151103 ----------------------------------------------------------------------------------- total drift: 0.001308 -0.001640 0.002796 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -315.7822292520 eV energy without entropy= -315.8063480560 energy(sigma->0) = -315.79026885 d Force = 0.4275245E-01[-0.230E-02, 0.878E-01] d Energy = 0.4182455E-01 0.928E-03 d Force = 0.2087885E+02[ 0.208E+02, 0.209E+02] d Ewald = 0.2087985E+02-0.100E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5809073E+00 (-0.4149919E+02) number of electron 338.0000005 magnetization augmentation part 48.4039476 magnetization free energy = -0.315201329765E+03 energy without entropy= -0.315226617191E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.9128758E+00 (-0.1044283E+01) number of electron 338.0000004 magnetization augmentation part 48.4477919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8437 0.8437 free energy = -0.316114205532E+03 energy without entropy= -0.316139546055E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 3) --------------------------------------- eigenvalue-minimisations : 3918 total energy-change (2. order) : 0.1409676E-01 (-0.1786201E-01) number of electron 338.0000004 magnetization augmentation part 48.3949632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3352 0.9915 1.6788 free energy = -0.316100108774E+03 energy without entropy= -0.316124657230E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 4) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) :-0.6719469E-02 (-0.8765651E-02) number of electron 338.0000004 magnetization augmentation part 48.3757337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2783 2.2769 0.8698 0.6882 free energy = -0.316106828244E+03 energy without entropy= -0.316132172986E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 5) --------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.3484602E-02 (-0.2406499E-02) number of electron 338.0000004 magnetization augmentation part 48.3754634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2121 2.3874 0.8397 0.8397 0.7817 free energy = -0.316110312845E+03 energy without entropy= -0.316134978334E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 6) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) : 0.1073502E-02 (-0.5448592E-03) number of electron 338.0000004 magnetization augmentation part 48.3768916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2105 2.4784 1.0509 1.0509 0.7362 0.7362 free energy = -0.316109239343E+03 energy without entropy= -0.316133874247E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 7) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) : 0.5643445E-04 (-0.2055825E-03) number of electron 338.0000004 magnetization augmentation part 48.3792053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2203 2.4607 1.0403 1.0403 1.0436 1.0436 0.6935 free energy = -0.316109182908E+03 energy without entropy= -0.316133783906E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 8) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) : 0.3215914E-04 (-0.1009205E-04) number of electron 338.0000004 magnetization augmentation part 48.3803529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2596 2.4871 1.7543 1.0286 1.0286 1.0382 0.7403 0.7403 free energy = -0.316109150749E+03 energy without entropy= -0.316133738908E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 9) --------------------------------------- eigenvalue-minimisations : 3288 total energy-change (2. order) : 0.4961614E-05 (-0.5182289E-05) number of electron 338.0000004 magnetization augmentation part 48.3803529 magnetization free energy = -0.316109145788E+03 energy without entropy= -0.316133742596E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.3784 2 -57.4696 3 -60.4396 4 -58.7417 5 -58.5395 6 -60.7551 7 -58.8757 8 -58.8150 9 -59.0339 10 -58.9519 11 -59.1474 12 -58.9503 13 -58.9138 14 -59.2145 15 -58.7540 16 -58.7659 17 -57.8815 18 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0.584E+01 0.291E+01 0.919E+00 -.143E-02 -.596E-04 -.159E-02 -.377E+02 -.405E+02 0.337E+02 0.410E+02 0.456E+02 -.341E+02 -.351E+01 -.502E+01 0.296E+00 -.408E-03 0.107E-02 0.590E-03 ----------------------------------------------------------------------------------------------- 0.253E+02 -.605E+02 -.152E+01 0.298E-12 0.121E-12 -.109E-11 -.253E+02 0.605E+02 0.150E+01 -.143E-01 0.429E-01 0.108E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.51252 4.97820 7.03369 0.678463 0.231158 0.273706 2.36399 5.84219 7.59432 -0.521356 0.325415 0.310846 2.65065 5.41927 1.04681 -0.119084 -0.101075 -0.022519 2.47998 4.37041 4.76066 -0.087357 -0.644875 -0.085174 3.52961 3.95514 5.79541 -0.315904 0.049664 0.081926 4.02338 1.52382 6.11118 0.054346 -0.007701 0.039076 0.36456 2.87299 6.88177 0.722224 0.146306 0.155950 1.11572 3.52658 5.02788 0.068313 -0.086040 -0.083428 7.44388 3.63374 8.82609 0.679968 -0.124939 -0.223289 7.92977 2.61376 7.64351 0.363725 -0.013468 -0.704924 7.56769 6.19082 7.57293 0.262529 0.073410 0.107949 6.90310 5.04807 8.40654 0.130971 -0.127382 -0.295731 6.91358 6.44627 4.81678 -0.061594 0.031022 -0.146505 7.77683 5.84066 6.03483 -0.042009 -0.307044 -0.060802 8.44785 8.37527 4.38891 -0.212013 0.220235 0.164690 6.99493 7.94328 4.46916 -0.005451 0.101062 0.076732 8.17478 1.50498 2.63361 0.122882 -0.300910 0.637938 8.78593 0.69066 3.79092 -0.005137 0.651423 -0.062506 3.94925 4.18005 8.05595 -0.973601 0.004217 0.424443 4.38571 5.97719 6.70064 -0.201631 -0.368785 0.614376 2.37843 7.08031 7.00125 -0.296105 -0.330319 0.052700 2.01251 4.21493 0.96920 0.202847 0.306185 -0.045907 2.05862 6.13872 2.02941 -0.083201 0.086221 0.040075 3.93072 5.18673 1.43391 -0.080161 0.084837 -0.073212 2.91884 3.96227 3.51395 -0.291502 0.172870 0.606325 2.37096 5.70909 4.70596 -0.308067 0.159481 0.171807 4.75400 4.02249 5.22707 0.132297 0.166627 0.046720 4.99374 1.65593 5.19912 0.042408 0.016577 -0.158496 3.27480 0.45908 5.75486 -0.322622 0.210660 -0.002760 4.54607 1.24498 7.32308 0.237293 -0.090274 0.160100 0.95889 1.67773 6.92893 0.068631 -0.090603 -0.340775 0.99916 3.64426 7.82662 -0.038795 -0.245652 -0.298494 1.55137 2.36547 4.50643 -0.162543 0.228258 0.513852 0.18321 4.02454 4.18277 0.119987 -0.122287 0.204554 6.36628 2.99232 0.33465 0.069196 0.215466 -0.165288 8.37443 3.74352 0.77727 0.067532 0.048136 -0.291059 8.11832 1.43383 8.27188 0.066181 0.011884 0.089934 6.93443 2.39080 6.76428 -0.116607 0.214485 0.033659 6.74775 7.27167 7.61959 0.005222 0.028046 0.330548 -0.29326 6.50564 8.18313 -0.046897 0.297710 -0.165431 6.40960 5.65398 0.48238 -0.002847 -0.237693 0.015499 5.94428 4.66027 7.55135 -0.075190 -0.135184 0.107189 7.27387 5.68748 3.73972 0.182039 0.132792 -0.142886 5.59830 6.26778 4.96713 -0.035821 -0.147061 -0.176734 7.54703 4.50897 5.86958 -0.031078 -0.150832 0.056653 0.06128 6.02236 5.80659 0.070259 0.044624 -0.144888 -0.13288 8.44294 5.68663 0.139307 -0.226334 -0.001003 0.09068 7.42039 3.72280 0.209889 -0.193805 -0.422812 6.28956 8.63315 5.40923 0.539831 -0.115653 -0.086023 6.37498 8.13408 3.27291 0.070123 -0.104935 -0.279401 8.25680 0.84219 1.46867 -0.212298 -0.621512 -0.164669 6.87845 1.83852 2.92049 0.040214 -0.068300 -0.272597 1.07430 0.53680 3.46354 -0.263504 -0.062029 -0.108797 8.50894 1.54723 4.85898 -0.115265 -0.288453 -0.375730 2.58569 6.18555 8.96671 0.162343 0.106268 -0.257494 3.23325 2.64675 6.22051 -0.031261 0.420852 0.301271 1.41154 5.37156 7.44077 -0.258114 0.376806 0.151870 8.80477 2.40381 2.58654 -0.192002 0.150449 -0.111057 ----------------------------------------------------------------------------------- total drift: 0.005921 -0.001955 -0.000299 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -316.1091457877 eV energy without entropy= -316.1337425959 energy(sigma->0) = -316.11734472 d Force = 0.3302169E+00[ 0.168E+00, 0.493E+00] d Energy = 0.3269165E+00 0.330E-02 d Force = 0.5989985E+02[ 0.604E+02, 0.594E+02] d Ewald = 0.5991543E+02-0.156E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.326917 1 .order -0.330217 -0.492865 -0.167569 (g-gl).g = 0.101E+01 g.g = 0.101E+01 gl.gl = 0.101E+01 g(Force) = 0.101E+01 g(Stress)= 0.000E+00 ortho =-0.856E-02 gamma = 1.00154 trial = 0.49254 opt step = 0.77307 (harmonic = 0.74626) maximal distance =0.12352664 next E = -316.156255 (d E = -0.37403) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2288306E+00 (-0.1346714E+02) number of electron 338.0000010 magnetization augmentation part 48.3744916 magnetization free energy = -0.315880320196E+03 energy without entropy= -0.315905463129E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.2697225E+00 (-0.3106516E+00) number of electron 338.0000010 magnetization augmentation part 48.3867717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8856 0.8856 free energy = -0.316150042726E+03 energy without entropy= -0.316175016264E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 3) --------------------------------------- eigenvalue-minimisations : 3900 total energy-change (2. order) : 0.1802352E-02 (-0.5087731E-02) number of electron 338.0000010 magnetization augmentation part 48.3684087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4121 1.0022 1.8220 free energy = -0.316148240374E+03 energy without entropy= -0.316173246742E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 4) --------------------------------------- eigenvalue-minimisations : 3675 total energy-change (2. order) :-0.3012121E-02 (-0.2861488E-02) number of electron 338.0000010 magnetization augmentation part 48.3630258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2934 2.3233 0.9040 0.6530 free energy = -0.316151252495E+03 energy without entropy= -0.316176669615E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 5) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) :-0.8559600E-03 (-0.7964054E-03) number of electron 338.0000010 magnetization augmentation part 48.3630274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1964 2.3976 0.7854 0.7854 0.8170 free energy = -0.316152108455E+03 energy without entropy= -0.316177290255E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 6) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) : 0.3745262E-03 (-0.1637260E-03) number of electron 338.0000010 magnetization augmentation part 48.3633282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2039 2.4703 1.0289 1.0289 0.7458 0.7458 free energy = -0.316151733929E+03 energy without entropy= -0.316176878380E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 7) --------------------------------------- eigenvalue-minimisations : 3657 total energy-change (2. order) : 0.3478139E-04 (-0.6496625E-04) number of electron 338.0000010 magnetization augmentation part 48.3641956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2147 2.4730 1.1022 1.1022 0.9471 0.9471 0.7167 free energy = -0.316151699147E+03 energy without entropy= -0.316176828530E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 8) --------------------------------------- eigenvalue-minimisations : 2820 total energy-change (2. order) : 0.7140268E-05 (-0.3470963E-05) number of electron 338.0000010 magnetization augmentation part 48.3641956 magnetization free energy = -0.316151692007E+03 energy without entropy= -0.316176810713E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.3996 2 -57.5232 3 -60.4511 4 -58.7753 5 -58.5546 6 -60.7266 7 -58.8931 8 -58.8199 9 -59.0579 10 -58.9689 11 -59.1521 12 -58.9554 13 -58.9108 14 -59.2703 15 -58.7849 16 -58.7679 17 -57.8835 18 -58.4325 19 -81.4192 20 -81.2650 21 -80.8542 22 -81.4067 23 -81.1549 24 -81.0610 25 -81.3495 26 -82.0081 27 -81.7433 28 -81.5661 29 -81.3670 30 -81.3759 31 -81.7949 32 -82.0210 33 -81.5399 34 -82.0052 35 -81.7414 36 -81.9271 37 -81.6057 38 -81.6793 39 -82.0017 40 -82.0396 41 -81.7601 42 -81.8760 43 -81.6768 44 -81.6508 45 -82.1010 46 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0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 605.88150 605.88150 605.88150 Ewald -482.39705 -2763.92777 -5093.38410 33.64094 -301.12000 -31.13991 Hartree 7945.01773 5790.92758 3642.56668 132.10685 -364.79359 -46.45154 E(xc) -1775.61058 -1775.18410 -1775.41304 -0.45636 0.59224 -0.06571 Local -12664.19878 -8233.49721 -3755.15776 -192.11596 719.75161 90.88396 n-local -1552.91902 -1550.97017 -1548.22164 -2.03317 2.37422 0.28865 augment 646.49183 649.50667 647.14791 3.26908 -7.79077 -1.52709 Kinetic 7266.41716 7252.41196 7242.97941 32.24658 -48.89492 -7.55497 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3172017 -24.8515292 -33.6010395 6.6579564 0.1187994 4.4333833 in kB -24.5471178 -53.9032028 -72.8809738 14.4411706 0.2576770 9.6160505 external PRESSURE = -50.4437648 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.976E+02 -.269E+02 -.213E+02 -.107E+03 0.263E+02 0.172E+02 0.101E+02 0.712E+00 0.439E+01 -.933E-03 0.735E-02 0.169E-02 0.599E+02 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0.580E+02 0.250E+01 -.183E-01 0.665E-01 0.387E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.50412 4.98975 7.04168 1.086041 0.142941 0.309797 2.36716 5.85265 7.60118 -0.954382 0.181992 0.269890 2.64845 5.42988 1.04111 0.006243 -0.064482 0.328616 2.47924 4.37388 4.77628 0.002623 -0.997779 -0.280568 3.53058 3.96368 5.80817 -0.410934 -0.302971 0.191630 4.02085 1.53100 6.11917 -0.039139 0.013178 0.000308 0.37517 2.86940 6.87902 0.828684 0.051173 0.310837 1.11743 3.53008 5.04776 0.302537 -0.855927 -0.369566 7.46437 3.62643 8.82148 0.627772 -0.015474 -0.133557 7.93734 2.60964 7.64438 0.631775 -0.200866 -0.784765 7.55198 6.18676 7.56124 0.421061 0.163047 0.384184 6.91187 5.04256 8.40889 -0.060074 -0.098338 -0.191882 6.91042 6.44476 4.81862 -0.504246 0.067178 -0.142896 7.77538 5.83605 6.02983 -0.669449 -0.436628 0.072887 8.45408 8.37630 4.37789 -0.626029 0.081467 0.129045 6.99178 7.94337 4.46392 -0.013507 0.129022 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-0.119797 8.39859 3.74676 0.77013 0.029570 0.014616 -0.335870 8.13072 1.42266 8.26966 0.019923 0.210384 0.016346 6.94872 2.38394 6.76262 -0.223235 0.214612 0.033167 6.72541 7.26385 7.60210 0.045064 -0.048332 0.347684 -0.30984 6.51011 8.18207 -0.096626 0.331499 -0.272154 6.42966 5.64366 0.50258 0.116577 -0.325024 -0.259218 5.94119 4.65309 7.56840 -0.088796 -0.196305 0.156005 7.25831 5.68915 3.74105 0.281448 0.032835 -0.234442 5.58174 6.26961 4.96594 0.395924 -0.057718 -0.184758 7.53279 4.49894 5.87118 0.079682 0.018304 0.000014 0.04375 6.02085 5.80805 0.583242 0.046191 -0.265349 -0.12408 8.44590 5.66790 0.196256 -0.197593 0.161476 0.09024 7.41734 3.71556 0.266559 -0.270487 -0.491821 6.27520 8.64071 5.39528 0.691349 -0.157005 -0.079015 6.36634 8.12593 3.27332 0.095455 -0.092590 -0.430455 8.25103 0.82538 1.45684 -0.290801 -0.571613 -0.139499 6.87939 1.85661 2.89836 -0.034676 -0.098715 -0.269702 1.06480 0.54510 3.43265 -0.289507 -0.122806 -0.108132 8.50760 1.54579 4.83997 -0.143441 -0.311308 -0.404068 2.59634 6.19706 8.96697 0.210629 0.289764 -0.210078 3.23400 2.65562 6.26534 0.053302 0.541936 0.136374 1.41285 5.36862 7.46390 -0.132363 0.469661 0.149500 8.81240 2.39215 2.56121 -0.206723 0.130111 -0.087934 ----------------------------------------------------------------------------------- total drift: -0.002326 -0.004103 -0.005039 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -316.1516920072 eV energy without entropy= -316.1768107126 energy(sigma->0) = -316.16006491 d Force = 0.4375595E-01[-0.793E-02, 0.954E-01] d Energy = 0.4254622E-01 0.121E-02 d Force = 0.3455658E+02[ 0.347E+02, 0.344E+02] d Ewald = 0.3456038E+02-0.380E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6610871E+00 (-0.4545087E+02) number of electron 337.9999991 magnetization augmentation part 48.3861045 magnetization free energy = -0.315490612029E+03 energy without entropy= -0.315515352020E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.9838676E+00 (-0.1125396E+01) number of electron 337.9999990 magnetization augmentation part 48.4399746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8544 0.8544 free energy = -0.316474479601E+03 energy without entropy= -0.316500549712E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 3) --------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) : 0.1218087E-01 (-0.1718673E-01) number of electron 337.9999990 magnetization augmentation part 48.3876238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4451 0.9980 1.8922 free energy = -0.316462298730E+03 energy without entropy= -0.316488392800E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 4) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) :-0.1073800E-01 (-0.1142919E-01) number of electron 337.9999990 magnetization augmentation part 48.3655179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2817 2.2652 0.8447 0.7351 free energy = -0.316473036728E+03 energy without entropy= -0.316498956968E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 5) --------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.6102696E-03 (-0.2284004E-02) number of electron 337.9999990 magnetization augmentation part 48.3691077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3167 2.4569 0.9652 0.9652 0.8795 free energy = -0.316473646998E+03 energy without entropy= -0.316499665872E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 6) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) : 0.1453561E-02 (-0.1128913E-02) number of electron 337.9999990 magnetization augmentation part 48.3688593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 2.4409 1.0349 1.0349 0.9662 0.9662 free energy = -0.316472193437E+03 energy without entropy= -0.316498270472E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 7) --------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) : 0.3512341E-04 (-0.1650626E-03) number of electron 337.9999990 magnetization augmentation part 48.3738295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2706 2.4630 1.0239 1.0239 1.1516 1.1516 0.8093 free energy = -0.316472158314E+03 energy without entropy= -0.316498241974E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 8) --------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) : 0.2214658E-04 (-0.1246463E-04) number of electron 337.9999990 magnetization augmentation part 48.3735446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3105 2.4874 1.6741 1.0144 1.0144 1.0414 0.9709 0.9709 free energy = -0.316472136167E+03 energy without entropy= -0.316498219394E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 9) --------------------------------------- eigenvalue-minimisations : 2703 total energy-change (2. order) : 0.7709335E-05 (-0.2767519E-05) number of electron 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because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 605.88150 605.88150 605.88150 Ewald -529.24952 -2832.05471 -4998.09213 54.93264 -269.54893 -7.43863 Hartree 7901.29507 5741.47400 3713.87209 136.77470 -334.21128 -39.11168 E(xc) -1775.78099 -1775.37781 -1775.47339 -0.39355 0.58744 -0.00670 Local -12573.67348 -8118.46355 -3918.85380 -214.00531 656.76358 63.45441 n-local -1553.28150 -1551.38777 -1548.75144 -2.46413 2.30221 0.23373 augment 646.55183 649.68153 647.01328 3.04121 -7.68623 -1.79655 Kinetic 7266.83996 7255.64548 7241.46961 29.15912 -47.70285 -10.19907 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.4171321 -24.6013208 -32.9342903 7.0446813 0.5039369 5.1355100 in kB -24.7638679 -53.3604983 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.51540 5.01291 7.06270 -0.240141 -0.176819 0.183652 2.35002 5.87488 7.61932 -0.196628 -0.150748 0.025476 2.64483 5.44654 1.03911 0.178935 0.385909 0.401893 2.47804 4.35625 4.79643 -0.151116 -0.007249 0.155075 3.52253 3.97116 5.83457 0.061882 -0.322164 0.344769 4.01560 1.54361 6.13286 -0.063383 0.161032 0.090313 0.41295 2.86447 6.88167 0.177926 -0.149226 -0.183535 1.12750 3.51584 5.07309 0.340191 -0.733723 -0.061205 7.51434 3.61353 8.81042 -0.005614 0.144779 -0.307148 7.96525 2.59784 7.62732 0.788261 -0.195111 -0.416569 7.53499 6.18364 7.55029 0.181563 0.030342 0.423071 6.92549 5.03078 8.40839 -0.077266 -0.118195 0.080176 6.89309 6.44377 4.81841 -0.409541 -0.006398 -0.163748 7.75706 5.81782 6.02298 -0.607861 -0.123408 0.140474 8.44996 8.37999 4.36204 -0.235590 -0.312135 -0.359851 6.98607 7.94657 4.46009 -0.002597 -0.175971 -0.097002 8.16050 1.49110 2.59847 0.047310 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0.429923 0.279906 3.23654 2.68363 6.34540 0.397557 -0.040716 -0.084812 1.41196 5.37468 7.50707 -0.487699 0.284720 0.083806 8.82059 2.37523 2.51570 -0.286912 -0.046570 -0.078987 ----------------------------------------------------------------------------------- total drift: -0.000215 0.001602 -0.001626 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -316.4721284576 eV energy without entropy= -316.4982131514 energy(sigma->0) = -316.48082336 d Force = 0.3198882E+00[ 0.162E+00, 0.478E+00] d Energy = 0.3204365E+00-0.548E-03 d Force = 0.1965562E+02[ 0.202E+02, 0.191E+02] d Ewald = 0.1968729E+02-0.317E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.320436 1 .order -0.319888 -0.477966 -0.161810 (g-gl).g = 0.990E+00 g.g = 0.100E+01 gl.gl = 0.101E+01 g(Force) = 0.100E+01 g(Stress)= 0.000E+00 ortho =-0.283E-01 gamma = 0.98126 trial = 0.49007 opt step = 0.74090 (harmonic = 0.74090) maximal distance =0.12104160 next E = -316.512988 (d E = -0.36130) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1952060E+00 (-0.1191296E+02) number of electron 337.9999982 magnetization augmentation part 48.3798448 magnetization free energy = -0.316276930143E+03 energy without entropy= -0.316300410976E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.2312799E+00 (-0.2667681E+00) number of electron 337.9999982 magnetization augmentation part 48.3921197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9032 0.9032 free energy = -0.316508210036E+03 energy without entropy= -0.316532406925E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 3) --------------------------------------- eigenvalue-minimisations : 3810 total energy-change (2. order) : 0.9546676E-03 (-0.3833243E-02) number of electron 337.9999982 magnetization augmentation part 48.3791450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5289 1.0126 2.0451 free energy = -0.316507255369E+03 energy without entropy= -0.316530841099E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 4) --------------------------------------- eigenvalue-minimisations : 3666 total energy-change (2. order) :-0.3509179E-02 (-0.2837141E-02) number of electron 337.9999982 magnetization augmentation part 48.3747397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2931 2.3147 0.9125 0.6520 free energy = -0.316510764548E+03 energy without entropy= -0.316532815478E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 5) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) : 0.4502129E-04 (-0.6187457E-03) number of electron 337.9999982 magnetization augmentation part 48.3753900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2835 2.4380 0.8901 0.9030 0.9030 free energy = -0.316510719526E+03 energy without entropy= -0.316532566878E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 6) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) : 0.4540314E-03 (-0.2692624E-03) number of electron 337.9999982 magnetization augmentation part 48.3750302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 2.4455 1.0159 1.0159 0.9511 0.9511 free energy = -0.316510265495E+03 energy without entropy= -0.316531992100E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 7) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.3198463E-04 (-0.4672646E-04) number of electron 337.9999982 magnetization augmentation part 48.3764656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2845 2.4805 0.9600 0.9600 1.3777 1.1210 0.8081 free energy = -0.316510233510E+03 energy without entropy= -0.316531720885E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 8) --------------------------------------- eigenvalue-minimisations : 3423 total energy-change (2. order) : 0.2378235E-04 (-0.3926003E-05) number of electron 337.9999982 magnetization augmentation part 48.3761178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3321 2.5038 2.0076 1.0094 1.0094 0.9895 0.9025 0.9025 free energy = -0.316510209728E+03 energy without entropy= -0.316531384331E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 9) --------------------------------------- eigenvalue-minimisations : 2811 total energy-change (2. order) : 0.1911096E-04 (-0.2799749E-05) number of electron 337.9999982 magnetization augmentation part 48.3763711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4162 2.8060 2.3276 0.9929 0.9929 1.4470 0.8687 0.8687 1.0260 free energy = -0.316510190617E+03 energy without entropy= -0.316530991855E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 10) --------------------------------------- eigenvalue-minimisations : 3225 total energy-change (2. order) : 0.1434865E-04 (-0.3428516E-05) number of electron 337.9999982 magnetization augmentation part 48.3761909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5701 3.9879 2.5015 1.6507 0.9939 0.9939 1.2047 0.9649 0.9649 0.8683 free energy = -0.316510176268E+03 energy without entropy= -0.316530536243E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 11) --------------------------------------- eigenvalue-minimisations : 3279 total energy-change (2. order) : 0.6897033E-05 (-0.3596739E-05) number of electron 337.9999982 magnetization augmentation part 48.3761909 magnetization free energy = -0.316510169371E+03 energy without entropy= -0.316530134049E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.3114 2 -57.4551 3 -60.5125 4 -58.7115 5 -58.3784 6 -60.7498 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0.323E+02 0.334E+01 -.264E+02 -.147E-02 -.100E-02 -.279E-02 0.367E+02 -.302E+01 -.158E+02 -.432E+02 -.291E-01 0.153E+02 0.583E+01 0.325E+01 0.614E+00 -.788E-03 -.676E-03 -.664E-03 -.415E+02 -.401E+02 0.317E+02 0.447E+02 0.447E+02 -.323E+02 -.356E+01 -.472E+01 0.576E+00 -.447E-03 -.342E-03 0.305E-03 ----------------------------------------------------------------------------------------------- 0.278E+02 -.557E+02 0.480E+01 -.455E-12 0.110E-11 -.760E-12 -.278E+02 0.558E+02 -.477E+01 0.222E-02 -.363E-01 -.331E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.52117 5.02477 7.07346 -1.022609 -0.398847 0.092963 2.34125 5.88626 7.62860 0.238581 -0.374249 -0.115179 2.64297 5.45506 1.03808 0.291361 0.680869 0.386631 2.47743 4.34723 4.80675 -0.160181 0.497209 0.405591 3.51841 3.97498 5.84809 0.292145 -0.287619 0.491336 4.01291 1.55007 6.13987 -0.092174 0.263783 0.152869 0.43229 2.86195 6.88302 -0.119078 -0.293184 -0.376339 1.13266 3.50855 5.08605 0.360097 -0.678259 0.005333 7.53992 3.60693 8.80477 -0.349759 0.238618 -0.375437 7.97953 2.59180 7.61858 0.806901 -0.219635 -0.220418 7.52629 6.18205 7.54468 0.059790 -0.033824 0.449715 6.93245 5.02476 8.40813 -0.110107 -0.118768 0.208963 6.88422 6.44326 4.81829 -0.375565 -0.045297 -0.173760 7.74768 5.80849 6.01948 -0.581329 0.052146 0.177906 8.44785 8.38189 4.35394 -0.053370 -0.507588 -0.595711 6.98315 7.94821 4.45812 0.003629 -0.334131 -0.261568 8.15686 1.48498 2.58956 -0.082253 0.132912 -1.293177 8.75567 0.70257 3.71348 0.240190 -0.541883 0.564822 3.89682 4.24578 8.11654 -0.398006 -0.321075 0.669700 4.38557 5.97914 6.76102 0.767583 0.696168 0.246158 2.33335 7.07589 6.98434 -0.392493 0.378853 -0.027086 2.01603 4.28097 0.90801 -0.176617 -0.324599 0.132200 2.02542 6.16209 2.03753 0.152388 -0.136344 -0.441513 3.91999 5.21539 1.45867 -0.324122 0.202551 -0.088501 2.88313 3.99729 3.55522 -0.051780 -0.082770 0.203317 2.36936 5.71405 4.79658 -0.402515 -0.398319 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-0.147618 0.01916 6.01860 5.80235 0.350331 -0.206936 -0.289011 -0.09427 8.44652 5.62512 0.071822 -0.032661 0.106181 0.09860 7.39977 3.67921 -0.357230 0.465425 -0.052723 6.26267 8.65468 5.35632 0.505821 0.182488 0.355761 6.34735 8.10153 3.25900 0.297140 -0.023511 -0.334104 8.22568 0.76140 1.42119 -0.341794 -0.120122 0.723332 6.88058 1.89998 2.83137 0.016585 -0.313097 -0.069478 1.02983 0.56221 3.34875 0.176662 0.062261 0.019797 8.49902 1.53095 4.77627 -0.114989 0.495784 0.369746 2.63148 6.23725 8.96013 0.167668 0.491807 0.570117 3.23784 2.69797 6.38638 0.597261 -0.375486 -0.239645 1.41151 5.37778 7.52916 -0.667193 0.200162 0.059509 8.82478 2.36657 2.49241 -0.335329 -0.141162 -0.071131 ----------------------------------------------------------------------------------- total drift: -0.006412 -0.020007 -0.007605 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -316.5101693714 eV energy without entropy= -316.5301340492 energy(sigma->0) = -316.51682426 d Force = 0.3747099E-01[-0.787E-02, 0.828E-01] d Energy = 0.3804091E-01-0.570E-03 d Force = 0.1041786E+02[ 0.105E+02, 0.103E+02] d Ewald = 0.1042258E+02-0.471E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7118965E+00 (-0.4990462E+02) number of electron 337.9999995 magnetization augmentation part 48.4113700 magnetization free energy = -0.315798279794E+03 energy without entropy= -0.315817531133E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 2) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) :-0.1069302E+01 (-0.1239482E+01) number of electron 337.9999994 magnetization augmentation part 48.4528339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8477 0.8477 free energy = -0.316867581707E+03 energy without entropy= -0.316891060483E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 3) --------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.9437396E-02 (-0.1955195E-01) number of electron 337.9999994 magnetization augmentation part 48.4002247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4289 1.0135 1.8444 free energy = -0.316858144312E+03 energy without entropy= -0.316882084094E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 4) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) :-0.1132041E-01 (-0.1327993E-01) number of electron 337.9999994 magnetization augmentation part 48.3814580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2846 2.2663 0.8292 0.7581 free energy = -0.316869464721E+03 energy without entropy= -0.316893138689E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 5) --------------------------------------- eigenvalue-minimisations : 3630 total energy-change (2. order) :-0.2033175E-03 (-0.2200719E-02) number of electron 337.9999994 magnetization augmentation part 48.3830549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3259 2.4785 0.9717 0.9717 0.8817 free energy = -0.316869668038E+03 energy without entropy= -0.316893869389E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 6) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.1539577E-02 (-0.1310831E-02) number of electron 337.9999994 magnetization augmentation part 48.3826467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3032 2.4486 1.0405 1.0405 0.9931 0.9931 free energy = -0.316868128461E+03 energy without entropy= -0.316892896592E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 7) --------------------------------------- eigenvalue-minimisations : 3855 total energy-change (2. order) :-0.2820470E-05 (-0.1878048E-03) number of electron 337.9999994 magnetization augmentation part 48.3871850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2849 2.4856 1.0495 1.0495 1.1562 1.1562 0.8123 free energy = -0.316868131282E+03 energy without entropy= -0.316893010008E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 8) --------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) : 0.2807038E-04 (-0.1258335E-04) number of electron 337.9999994 magnetization augmentation part 48.3869877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 2.5100 1.7585 1.0148 1.0148 1.0009 1.0028 1.0028 free energy = -0.316868103211E+03 energy without entropy= -0.316893087230E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 9) --------------------------------------- eigenvalue-minimisations : 2667 total energy-change (2. order) : 0.1970836E-04 (-0.2162079E-05) number of electron 337.9999994 magnetization augmentation part 48.3870000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3533 2.6284 2.1767 1.0379 1.0379 1.0312 1.0312 0.9418 0.9418 free energy = -0.316868083503E+03 energy without entropy= -0.316893219912E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 10) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.9160522E-05 (-0.2352632E-05) number of electron 337.9999994 magnetization augmentation part 48.3870000 magnetization free energy = -0.316868074342E+03 energy without entropy= -0.316893345965E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.3589 2 -57.5116 3 -60.5189 4 -58.7130 5 -58.4520 6 -60.7762 7 -58.9479 8 -58.8658 9 -58.9204 10 -58.8857 11 -59.1177 12 -58.8725 13 -58.9152 14 -59.1946 15 -58.7381 16 -58.8136 17 -57.8145 18 -58.4742 19 -81.3693 20 -81.4439 21 -80.9233 22 -81.5155 23 -81.2895 24 -81.2108 25 -81.6981 26 -81.6058 27 -81.5963 28 -81.5842 29 -81.4786 30 -81.3874 31 -81.8351 32 -82.2724 33 -81.9581 34 -81.8280 35 -81.5331 36 -81.9471 37 -81.5623 38 -81.6225 39 -81.9366 40 -82.1498 41 -81.6791 42 -81.8407 43 -81.5657 44 -81.8044 45 -82.2534 46 -82.0825 47 -81.5862 48 -81.6182 49 -81.8024 50 -81.6364 51 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.50567 5.03727 7.09666 -0.296575 -0.042108 0.304899 2.33053 5.89848 7.64353 0.178673 0.133709 -0.040610 2.64699 5.48927 1.04618 -0.047867 0.049643 -0.077849 2.47207 4.34275 4.83724 -0.158871 0.508561 0.766973 3.51806 3.97488 5.88700 0.287534 0.062605 0.272295 4.00532 1.56942 6.15740 0.170313 -0.009085 0.083461 0.46653 2.84943 6.87583 -0.392716 -0.185896 -0.679667 1.15200 3.47680 5.11123 -0.394546 0.460872 0.393679 7.58019 3.60040 8.78405 -0.156545 0.184974 -0.263495 8.02815 2.57441 7.59597 0.010079 0.338510 -0.144402 7.51105 6.17809 7.54558 -0.108722 -0.168819 0.071393 6.94304 5.01003 8.41308 0.056566 -0.247794 -0.069818 6.85729 6.44109 4.81355 0.359987 -0.128668 -0.198076 7.71442 5.79183 6.01735 0.365958 0.386381 0.030053 8.44238 8.37231 4.32275 0.272866 -0.257754 -0.064994 6.97760 7.94266 4.44752 -0.002233 -0.251587 -0.324191 8.14770 1.47662 2.53865 -0.045129 -0.038940 -0.164517 8.74909 0.70039 3.69200 -0.277844 -0.248697 -0.029873 3.85492 4.26836 8.16511 -0.196927 -0.186269 0.280574 4.40397 5.99618 6.79984 0.028471 0.113092 0.362983 2.30002 7.08214 6.97612 -0.319109 0.162202 0.151894 2.01422 4.30520 0.88264 -0.052297 0.019433 0.258041 2.01388 6.16948 2.02870 -0.050195 0.161704 -0.007392 3.90481 5.23511 1.46716 0.132033 0.165138 0.167355 2.86271 4.01317 3.58544 0.153411 -0.230698 -0.085798 2.35562 5.70882 4.83929 -0.404792 -0.391592 -0.027372 4.75970 4.00769 5.32529 -0.280395 0.575382 0.120499 4.89614 1.76277 5.16350 -0.142075 -0.409254 0.211972 3.22365 0.53653 5.77220 -0.157532 0.318381 0.305813 4.63791 1.20049 7.30317 -0.133127 -0.019745 -0.375772 0.99753 1.62716 6.89773 0.460096 -0.261175 -0.274089 1.06247 3.58808 7.83946 0.485782 0.014390 -0.101863 1.61567 2.32905 4.62850 0.092806 -0.899119 -0.075261 0.23165 3.96091 4.23888 -0.197385 -0.156444 0.208007 6.52403 2.93995 0.32829 0.127809 0.201094 -0.201394 8.51277 3.76016 0.71757 0.158538 -0.052691 -0.206396 8.18634 1.39922 8.25256 0.224367 0.111074 -0.233763 6.99147 2.37048 6.75467 0.200612 0.075618 -0.033136 6.63622 7.22380 7.55742 0.109058 -0.096774 0.451770 -0.38088 6.56174 8.15478 0.339606 0.467898 -0.175279 6.52942 5.56956 0.55527 0.077222 -0.164508 -0.311464 5.91762 4.60131 7.65582 -0.191191 -0.363599 0.178675 7.21764 5.69642 3.72544 0.266916 -0.056481 -0.151525 5.54262 6.27457 4.94886 -0.314689 -0.069391 -0.006942 7.48278 4.46202 5.87418 0.148987 0.203489 -0.157515 0.01222 6.01174 5.79109 -0.508420 -0.328724 -0.112678 -0.07291 8.44607 5.59992 -0.176483 -0.066697 -0.210286 0.09476 7.40041 3.65407 -0.317241 0.308760 -0.182147 6.26767 8.66857 5.34012 0.491769 0.141841 0.262975 6.34268 8.08495 3.24092 0.286787 0.024762 -0.185463 8.20019 0.71643 1.41673 -0.354960 -0.291292 0.072420 6.88180 1.92017 2.78576 -0.086427 -0.332893 -0.071085 1.01157 0.57503 3.29440 0.474437 0.080713 0.277648 8.49041 1.53417 4.74425 -0.023058 0.457505 0.413008 2.65882 6.27635 8.97052 -0.018496 0.487107 0.096957 3.25592 2.71587 6.45927 0.569270 -0.428433 -0.400671 1.39324 5.38899 7.57339 -0.491459 0.206878 0.118965 8.82414 2.34617 2.44557 -0.232644 -0.036588 -0.217524 ----------------------------------------------------------------------------------- total drift: 0.007117 0.005510 0.002542 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -316.8680743423 eV energy without entropy= -316.8933459650 energy(sigma->0) = -316.87649822 d Force = 0.3570217E+00[ 0.187E+00, 0.527E+00] d Energy = 0.3579050E+00-0.883E-03 d Force = 0.4759619E+01[ 0.478E+01, 0.474E+01] d Ewald = 0.4781213E+01-0.216E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.357905 1 .order -0.357022 -0.526747 -0.187296 (g-gl).g = 0.899E+00 g.g = 0.100E+01 gl.gl = 0.100E+01 g(Force) = 0.100E+01 g(Stress)= 0.000E+00 ortho =-0.314E-01 gamma = 0.89669 trial = 0.54024 opt step = 0.83133 (harmonic = 0.83832) maximal distance =0.11217355 next E = -316.918672 (d E = -0.40850) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2332409E+00 (-0.1449458E+02) number of electron 338.0000024 magnetization augmentation part 48.3995481 magnetization free energy = -0.316634842578E+03 energy without entropy= -0.316660076357E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 2) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) :-0.2795833E+00 (-0.3279073E+00) number of electron 338.0000024 magnetization augmentation part 48.4089153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8911 0.8911 free energy = -0.316914425897E+03 energy without entropy= -0.316941255882E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 3) --------------------------------------- eigenvalue-minimisations : 3927 total energy-change (2. order) : 0.3292720E-03 (-0.4951918E-02) number of electron 338.0000024 magnetization augmentation part 48.3942673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5192 1.0201 2.0183 free energy = -0.316914096625E+03 energy without entropy= -0.316940939202E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 4) --------------------------------------- eigenvalue-minimisations : 3684 total energy-change (2. order) :-0.4379833E-02 (-0.3870719E-02) number of electron 338.0000024 magnetization augmentation part 48.3895890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2942 2.3150 0.9004 0.6672 free energy = -0.316918476458E+03 energy without entropy= -0.316945277722E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 5) --------------------------------------- eigenvalue-minimisations : 3702 total energy-change (2. order) : 0.3589502E-03 (-0.6777065E-03) number of electron 338.0000024 magnetization augmentation part 48.3900188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3013 2.4643 0.9257 0.9257 0.8896 free energy = -0.316918117508E+03 energy without entropy= -0.316945110889E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 6) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.5260556E-03 (-0.3801405E-03) number of electron 338.0000024 magnetization augmentation part 48.3898778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2848 2.4501 1.0044 1.0044 0.9827 0.9827 free energy = -0.316917591452E+03 energy without entropy= -0.316944709363E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 7) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) :-0.4151803E-05 (-0.5492959E-04) number of electron 338.0000024 magnetization augmentation part 48.3912332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2902 2.4959 0.9914 0.9914 1.2267 1.2267 0.8093 free energy = -0.316917595604E+03 energy without entropy= -0.316944748637E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 8) --------------------------------------- eigenvalue-minimisations : 2622 total energy-change (2. order) : 0.8073730E-05 (-0.2514255E-05) number of electron 338.0000024 magnetization augmentation part 48.3912332 magnetization free energy = -0.316917587530E+03 energy without entropy= -0.316944782957E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 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5687.59196 3826.09965 148.56873 -249.69987 -36.79966 E(xc) -1776.14679 -1775.67577 -1775.78087 -0.42457 0.69236 -0.06358 Local -12411.09122 -8006.84788 -4155.95928 -233.95308 458.33604 70.36673 n-local -1553.35818 -1552.49492 -1549.47181 -1.60430 1.46906 1.14338 augment 646.51686 649.67570 647.16399 2.79506 -7.61416 -1.87393 Kinetic 7266.94286 7257.52394 7244.00252 24.73911 -47.58117 -10.49439 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.0974974 -22.1158002 -32.1315326 3.6137591 3.9610085 2.9824663 in kB -26.2395868 -47.9693805 -69.6935992 7.8382777 8.5914651 6.4689978 external PRESSURE = -47.9675222 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 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-0.051369 -0.080555 5.53705 6.27579 4.94489 -0.683445 -0.118132 0.011524 7.47418 4.45577 5.87357 0.099590 0.203288 -0.165835 0.00847 6.00804 5.78503 -0.903808 -0.385636 -0.028093 -0.06139 8.44583 5.58634 -0.305023 -0.083791 -0.359411 0.09269 7.40075 3.64052 -0.291720 0.218297 -0.254717 6.27036 8.67606 5.33139 0.489558 0.116570 0.209211 6.34016 8.07603 3.23119 0.281439 0.050912 -0.104739 8.18646 0.69220 1.41433 -0.369708 -0.394627 -0.276491 6.88245 1.93106 2.76118 -0.134179 -0.345183 -0.074827 1.00173 0.58194 3.26512 0.636713 0.077706 0.415247 8.48578 1.53590 4.72700 0.030417 0.443972 0.446925 2.67355 6.29742 8.97611 -0.136638 0.469146 -0.140480 3.26566 2.72552 6.49855 0.581172 -0.488631 -0.508011 1.38340 5.39503 7.59722 -0.387626 0.220868 0.147286 8.82380 2.33517 2.42033 -0.178929 0.013304 -0.300935 ----------------------------------------------------------------------------------- total drift: 0.001731 -0.001821 0.001265 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -316.9175875303 eV energy without entropy= -316.9447829574 energy(sigma->0) = -316.92665267 d Force = 0.4975353E-01[-0.141E-02, 0.101E+00] d Energy = 0.4951319E-01 0.240E-03 d Force = 0.2549520E+01[ 0.252E+01, 0.258E+01] d Ewald = 0.2553594E+01-0.407E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.8170940E+00 (-0.5262132E+02) number of electron 338.0000025 magnetization augmentation part 48.3939265 magnetization free energy = -0.316100501608E+03 energy without entropy= -0.316117526963E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.1168210E+01 (-0.1345882E+01) number of electron 338.0000025 magnetization augmentation part 48.4407120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8442 0.8442 free energy = -0.317268711142E+03 energy without entropy= -0.317289801037E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 3) --------------------------------------- eigenvalue-minimisations : 3900 total energy-change (2. order) : 0.1453470E-01 (-0.2015599E-01) number of electron 338.0000025 magnetization augmentation part 48.3770251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4294 0.9979 1.8608 free energy = -0.317254176439E+03 energy without entropy= -0.317273581709E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 4) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) :-0.1100610E-01 (-0.1377360E-01) number of electron 338.0000025 magnetization augmentation part 48.3517853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 2.2543 0.7941 0.7941 free energy = -0.317265182542E+03 energy without entropy= -0.317280929263E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 5) --------------------------------------- eigenvalue-minimisations : 3621 total energy-change (2. order) :-0.7337293E-03 (-0.2676116E-02) number of electron 338.0000025 magnetization augmentation part 48.3547831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 2.4638 0.9776 0.9776 0.8781 free energy = -0.317265916271E+03 energy without entropy= -0.317281378345E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 6) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) : 0.1516845E-02 (-0.1290276E-02) number of electron 338.0000025 magnetization augmentation part 48.3558248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2905 2.4387 1.0134 1.0134 0.9936 0.9936 free energy = -0.317264399426E+03 energy without entropy= -0.317279892328E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 7) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) : 0.4742049E-04 (-0.1793155E-03) number of electron 338.0000025 magnetization augmentation part 48.3607619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2789 2.4581 1.0677 1.0677 1.1270 1.1270 0.8261 free energy = -0.317264352006E+03 energy without entropy= -0.317279658077E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 8) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.3582398E-04 (-0.1698663E-04) number of electron 338.0000025 magnetization augmentation part 48.3605649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3313 2.4847 1.7592 1.0170 1.0170 1.0138 1.0136 1.0136 free energy = -0.317264316182E+03 energy without entropy= -0.317279379016E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 9) --------------------------------------- eigenvalue-minimisations : 3306 total energy-change (2. order) : 0.1972803E-04 (-0.4142545E-05) number of electron 338.0000025 magnetization augmentation part 48.3604639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 2.6024 2.1864 1.0486 1.0486 1.0059 1.0059 0.9572 0.9572 free energy = -0.317264296454E+03 energy without entropy= -0.317279112579E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 10) 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0.098120 -0.024013 8.15350 0.64030 1.40342 -0.328433 -0.252853 -0.316440 6.88034 1.94169 2.71643 -0.186160 -0.343443 -0.011635 0.99999 0.59589 3.22405 0.076762 0.018277 0.609657 8.47841 1.54971 4.70771 0.016240 -0.061938 -0.069414 2.69597 6.34561 8.98248 -0.313500 0.105668 -0.090932 3.29679 2.73051 6.55484 0.344471 0.025938 -0.515183 1.35679 5.41094 7.64242 0.223285 0.425533 0.197051 8.81885 2.31629 2.36894 -0.087476 0.005351 -0.382750 ----------------------------------------------------------------------------------- total drift: -0.009428 -0.013445 -0.002038 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -317.2642954203 eV energy without entropy= -317.2789548410 energy(sigma->0) = -317.26918189 d Force = 0.3489090E+00[ 0.156E+00, 0.542E+00] d Energy = 0.3467079E+00 0.220E-02 d Force = 0.2828001E+02[ 0.280E+02, 0.286E+02] d Ewald = 0.2829108E+02-0.111E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.346708 1 .order -0.348909 -0.542280 -0.155538 (g-gl).g = 0.101E+01 g.g = 0.108E+01 gl.gl = 0.100E+01 g(Force) = 0.108E+01 g(Stress)= 0.000E+00 ortho =-0.485E-02 gamma = 1.01074 trial = 0.50314 opt step = 0.71582 (harmonic = 0.70549) maximal distance =0.08008180 next E = -317.297003 (d E = -0.37942) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1525832E+00 (-0.9406184E+01) number of electron 338.0000028 magnetization augmentation part 48.3570721 magnetization free energy = -0.317111713207E+03 energy without entropy= -0.317124627460E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.1829819E+00 (-0.2124039E+00) number of electron 338.0000028 magnetization augmentation part 48.3609045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9014 0.9014 free energy = -0.317294695124E+03 energy without entropy= -0.317308409005E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 3) --------------------------------------- eigenvalue-minimisations : 3882 total energy-change (2. order) : 0.6006276E-03 (-0.3004003E-02) number of electron 338.0000028 magnetization augmentation part 48.3490935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5419 1.0130 2.0708 free energy = -0.317294094497E+03 energy without entropy= -0.317307647905E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 4) --------------------------------------- eigenvalue-minimisations : 3585 total energy-change (2. order) :-0.2925644E-02 (-0.2318766E-02) number of electron 338.0000028 magnetization augmentation part 48.3460656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2930 2.3175 0.9139 0.6478 free energy = -0.317297020141E+03 energy without entropy= -0.317310141239E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 5) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) : 0.1260880E-03 (-0.4748242E-03) number of electron 338.0000028 magnetization augmentation part 48.3461676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2912 2.4499 0.8945 0.9102 0.9102 free energy = -0.317296894053E+03 energy without entropy= -0.317310080649E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 6) --------------------------------------- eigenvalue-minimisations : 3702 total energy-change (2. order) : 0.3249002E-03 (-0.2211859E-03) number of electron 338.0000028 magnetization augmentation part 48.3463397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2743 2.4458 0.9928 0.9928 0.9700 0.9700 free energy = -0.317296569153E+03 energy without entropy= -0.317309843803E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 7) --------------------------------------- eigenvalue-minimisations : 3684 total energy-change (2. order) : 0.1333683E-07 (-0.3529855E-04) number of electron 338.0000028 magnetization augmentation part 48.3472691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2806 2.4741 0.9806 0.9806 1.2183 1.2183 0.8118 free energy = -0.317296569139E+03 energy without entropy= -0.317309862980E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 8) --------------------------------------- eigenvalue-minimisations : 2523 total energy-change (2. order) : 0.1141903E-05 (-0.1776269E-05) number of electron 338.0000028 magnetization augmentation part 48.3472691 magnetization free energy = -0.317296567998E+03 energy without entropy= -0.317309854520E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.3330 2 -57.5005 3 -60.4188 4 -58.8524 5 -58.5449 6 -60.6925 7 -59.1005 8 -59.0370 9 -58.9485 10 -59.0207 11 -59.1679 12 -58.9758 13 -58.9748 14 -59.2679 15 -58.7982 16 -58.8332 17 -57.8186 18 -58.4005 19 -81.2944 20 -81.2714 21 -80.9223 22 -81.3756 23 -81.3204 24 -81.1803 25 -81.4478 26 -81.9988 27 -81.7194 28 -81.5284 29 -81.3284 30 -81.4306 31 -81.7857 32 -82.0907 33 -81.6258 34 -81.9702 35 -81.6078 36 -81.8401 37 -81.6138 38 -81.6517 39 -81.9480 40 -82.0706 41 -81.8220 42 -81.8096 43 -81.6759 44 -81.7320 45 -82.3016 46 -82.2152 47 -81.5165 48 -81.8752 49 -81.7345 50 -81.7142 51 -81.1389 52 -81.0111 53 -81.3402 54 -81.5774 55 -77.0602 56 -77.6373 57 -38.1663 58 -38.0553 E-fermi 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2.30831 2.34721 -0.051698 -0.001698 -0.417866 ----------------------------------------------------------------------------------- total drift: -0.007734 -0.002922 0.009221 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -317.2965679975 eV energy without entropy= -317.3098545196 energy(sigma->0) = -317.30099684 d Force = 0.3255986E-01[-0.628E-03, 0.657E-01] d Energy = 0.3227258E-01 0.287E-03 d Force = 0.1176704E+02[ 0.117E+02, 0.118E+02] d Ewald = 0.1176827E+02-0.123E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5840534E+00 (-0.4121309E+02) number of electron 338.0000021 magnetization augmentation part 48.3865123 magnetization free energy = -0.316712515749E+03 energy without entropy= -0.316724605727E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 2) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) :-0.8856954E+00 (-0.1005401E+01) number of electron 338.0000020 magnetization augmentation part 48.4257488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8647 0.8647 free energy = -0.317598211149E+03 energy without entropy= -0.317611857293E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 3) --------------------------------------- eigenvalue-minimisations : 3891 total energy-change (2. order) : 0.9137781E-02 (-0.1438002E-01) number of electron 338.0000020 magnetization augmentation part 48.3799171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4767 0.9971 1.9562 free energy = -0.317589073368E+03 energy without entropy= -0.317602719183E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 4) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) :-0.8919914E-02 (-0.9560689E-02) number of electron 338.0000020 magnetization augmentation part 48.3629494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 2.2784 0.8669 0.7242 free energy = -0.317597993282E+03 energy without entropy= -0.317611185668E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 5) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) :-0.2189505E-03 (-0.1989036E-02) number of electron 338.0000020 magnetization augmentation part 48.3656385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3210 2.4551 0.9716 0.9716 0.8859 free energy = -0.317598212233E+03 energy without entropy= -0.317611625167E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 6) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) : 0.1194527E-02 (-0.9453398E-03) number of electron 338.0000020 magnetization augmentation part 48.3647702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2833 2.4478 1.0084 1.0084 0.9760 0.9760 free energy = -0.317597017706E+03 energy without entropy= -0.317610661935E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 7) --------------------------------------- eigenvalue-minimisations : 3855 total energy-change (2. order) : 0.3127467E-04 (-0.1365835E-03) number of electron 338.0000020 magnetization augmentation part 48.3687131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2670 2.4654 1.0316 1.0316 1.1341 1.1341 0.8055 free energy = -0.317596986431E+03 energy without entropy= -0.317610656373E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 8) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) : 0.2306926E-04 (-0.1195732E-04) number of electron 338.0000020 magnetization augmentation part 48.3686390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3228 2.4862 1.7460 1.0187 1.0187 1.0203 0.9848 0.9848 free energy = -0.317596963362E+03 energy without entropy= -0.317610604526E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 9) --------------------------------------- eigenvalue-minimisations : 2658 total energy-change (2. order) : 0.1016721E-04 (-0.2628926E-05) number of electron 338.0000020 magnetization augmentation part 48.3687643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3390 2.6015 2.0952 1.0297 1.0297 1.1200 0.9496 0.9496 0.9368 free energy = -0.317596953194E+03 energy without entropy= -0.317610576160E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 10) --------------------------------------- eigenvalue-minimisations : 2298 total energy-change (2. order) : 0.3183952E-05 (-0.9885530E-06) number of electron 338.0000020 magnetization augmentation part 48.3687643 magnetization free energy = -0.317596950011E+03 energy without entropy= -0.317610566844E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.3700 2 -57.5164 3 -60.4057 4 -58.7736 5 -58.4943 6 -60.7147 7 -59.0667 8 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-.354E+02 -.202E-02 -.354E-02 -.128E-02 0.411E+02 -.506E+01 -.218E+02 -.466E+02 0.228E+01 0.221E+02 0.559E+01 0.299E+01 -.765E-01 -.293E-03 -.713E-03 -.538E-03 -.462E+02 -.392E+02 0.258E+02 0.496E+02 0.434E+02 -.269E+02 -.367E+01 -.456E+01 0.761E+00 0.839E-05 0.575E-03 0.363E-04 ----------------------------------------------------------------------------------------------- 0.244E+02 -.588E+02 0.101E+02 0.561E-12 0.824E-12 -.643E-12 -.243E+02 0.588E+02 -.101E+02 -.131E-01 -.445E-01 0.447E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.47959 5.08135 7.19502 -0.520933 -0.070641 0.092499 2.29157 5.95669 7.68922 0.137348 0.293882 0.160839 2.64423 5.56493 1.03982 0.129899 0.545997 0.554546 2.45337 4.33720 4.96249 -0.221503 -0.225529 -0.122477 3.52674 3.99656 6.00895 -0.075121 0.264331 -0.049517 4.00392 1.60248 6.19899 0.111145 -0.211431 -0.219567 0.54269 2.80521 6.81381 0.042893 0.119380 -0.034188 1.14984 3.42907 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5.97026 5.75821 0.628375 0.180711 -0.182991 -0.03920 8.43666 5.50808 -0.066639 -0.103738 0.100307 0.07506 7.40275 3.55802 -0.113522 0.151162 -0.156308 6.32106 8.70525 5.30357 0.232729 -0.134582 -0.063787 6.34923 8.04705 3.18779 0.080544 0.176436 0.050458 8.10466 0.57158 1.38163 -0.235717 0.126829 0.196520 6.87239 1.94563 2.66159 -0.268489 -0.387456 0.189295 0.99428 0.61281 3.19146 -0.182056 0.057500 0.657268 8.46956 1.55974 4.67672 -0.002476 -0.114212 -0.173936 2.71321 6.40371 8.98789 -0.483559 -0.288662 0.146830 3.34185 2.74335 6.61061 0.129773 0.109087 -0.276363 1.33642 5.44375 7.70356 0.029443 0.197031 0.193504 8.81139 2.29297 2.29459 -0.273583 -0.339004 -0.347409 ----------------------------------------------------------------------------------- total drift: 0.004390 -0.001275 0.004231 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -317.5969500105 eV energy without entropy= -317.6105668440 energy(sigma->0) = -317.60148896 d Force = 0.2994487E+00[ 0.136E+00, 0.463E+00] d Energy = 0.3003820E+00-0.933E-03 d Force =-0.2553421E+02[-0.261E+02,-0.250E+02] d Ewald =-0.2551836E+02-0.158E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.300382 1 .order -0.299449 -0.462894 -0.136004 (g-gl).g = 0.808E+00 g.g = 0.850E+00 gl.gl = 0.108E+01 g(Force) = 0.850E+00 g(Stress)= 0.000E+00 ortho =-0.295E-02 gamma = 0.74659 trial = 0.54568 opt step = 0.76736 (harmonic = 0.77271) maximal distance =0.06663590 next E = -317.624639 (d E = -0.32807) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1066183E+00 (-0.6808751E+01) number of electron 338.0000013 magnetization augmentation part 48.3809076 magnetization free energy = -0.317490334871E+03 energy without entropy= -0.317503210528E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.1327191E+00 (-0.1519296E+00) number of electron 338.0000013 magnetization augmentation part 48.3837213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9106 0.9106 free energy = -0.317623053987E+03 energy without entropy= -0.317636740299E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 3) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.4606081E-03 (-0.2031236E-02) number of electron 338.0000013 magnetization augmentation part 48.3782152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5676 1.0112 2.1241 free energy = -0.317622593379E+03 energy without entropy= -0.317636287093E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 4) --------------------------------------- eigenvalue-minimisations : 3693 total energy-change (2. order) :-0.1967824E-02 (-0.1553994E-02) number of electron 338.0000013 magnetization augmentation part 48.3771001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2918 2.3235 0.9302 0.6218 free energy = -0.317624561203E+03 energy without entropy= -0.317638048126E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 5) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) : 0.9099269E-04 (-0.3375015E-03) number of electron 338.0000013 magnetization augmentation part 48.3771980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2781 2.4340 0.9049 0.8868 0.8868 free energy = -0.317624470210E+03 energy without entropy= -0.317638046952E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 6) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) : 0.2402821E-03 (-0.1437543E-03) number of electron 338.0000013 magnetization augmentation part 48.3766058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2687 2.4473 0.9948 0.9948 0.9533 0.9533 free energy = -0.317624229928E+03 energy without entropy= -0.317637892941E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 7) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.9445619E-05 (-0.2765623E-04) number of electron 338.0000013 magnetization augmentation part 48.3772168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 2.4817 1.3883 0.9489 0.9489 1.1175 0.7968 free energy = -0.317624220482E+03 energy without entropy= -0.317637907955E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 8) --------------------------------------- eigenvalue-minimisations : 2325 total energy-change (2. order) : 0.4426929E-05 (-0.1481663E-05) number of electron 338.0000013 magnetization augmentation part 48.3772168 magnetization free energy = -0.317624216055E+03 energy without entropy= -0.317637896289E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.3860 2 -57.5219 3 -60.4000 4 -58.7429 5 -58.4742 6 -60.7249 7 -59.0516 8 -58.9960 9 -58.9820 10 -58.9862 11 -59.1915 12 -58.9745 13 -58.9543 14 -59.2680 15 -58.7566 16 -58.8168 17 -57.8468 18 -58.4906 19 -81.4127 20 -81.5229 21 -80.9921 22 -81.6164 23 -81.0297 24 -81.0294 25 -81.4966 26 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19.91845 -44.58940 -16.75357 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.5240494 -25.8456383 -30.6615559 2.8834301 1.9696718 2.1411007 in kB -27.1647820 -56.0594349 -66.5052059 6.2541874 4.2722369 4.6440677 external PRESSURE = -49.9098076 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.361E+01 -.447E+01 0.829E+00 -.193E-03 0.285E-03 0.104E-03 ----------------------------------------------------------------------------------------------- 0.251E+02 -.586E+02 0.104E+02 0.171E-12 -.853E-13 -.497E-13 -.251E+02 0.586E+02 -.104E+02 -.176E-01 -.607E-01 0.459E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.48006 5.08799 7.21116 -0.929058 -0.184115 -0.082186 2.28180 5.96549 7.69655 0.490971 0.354597 0.114580 2.64316 5.57332 1.03622 0.209477 0.773491 0.889258 2.45203 4.33098 4.97676 -0.367712 0.013420 -0.065033 3.52646 4.00189 6.02626 -0.012336 0.245460 -0.217572 4.00466 1.60338 6.20170 0.134016 -0.154944 -0.187391 0.55493 2.79864 6.80553 -0.175823 0.228058 -0.047701 1.14595 3.41742 5.21843 0.484899 -0.658493 0.269963 7.70707 3.59029 8.71501 -0.345087 -0.058784 -0.275868 8.11753 2.57284 7.53126 0.697951 -0.132290 0.205902 7.46309 6.16374 7.53057 0.082962 0.114023 -0.147294 6.97967 4.94389 8.39886 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-0.149251 -0.098384 0.094929 1.17377 3.51449 7.80012 0.249239 0.034398 -0.477173 1.67222 2.24655 4.75463 -0.119667 0.404568 -0.506218 0.25118 3.87766 4.32898 -0.411770 -0.089662 -0.016113 6.68909 2.91527 0.29137 -0.105678 -0.296413 0.071753 8.65781 3.76949 0.61726 0.239746 0.080018 -0.110793 8.28852 1.39301 8.19805 0.232560 0.192229 -0.056648 7.07283 2.36420 6.73397 -0.332511 -0.049353 -0.527078 6.54667 7.15891 7.57237 -0.200039 0.025695 0.367288 -0.43460 6.67181 8.09259 -0.102327 -0.235958 -0.193615 6.65468 5.46761 0.58577 0.081560 0.063177 -0.217286 5.87421 4.49311 7.78315 0.200678 -0.075462 -0.052314 7.20440 5.69372 3.69268 -0.028520 -0.214810 0.142621 5.48140 6.27352 4.92301 0.389980 0.042620 -0.064137 7.43946 4.44884 5.85758 -0.237120 0.167977 0.071650 -0.07143 5.96405 5.75383 1.000979 0.294681 -0.242270 -0.03753 8.43435 5.49504 0.008740 -0.088463 0.244178 0.07408 7.40015 3.54175 -0.237099 0.356888 0.012419 6.33207 8.70791 5.29815 0.114962 -0.090516 -0.008424 6.35151 8.04358 3.18146 0.057310 0.201287 0.068149 8.09048 0.55257 1.37465 -0.201148 0.250348 0.393954 6.86952 1.94540 2.64699 -0.292735 -0.405265 0.258171 0.99225 0.61728 3.18527 -0.199247 0.084105 0.645790 8.46723 1.56144 4.66744 -0.007981 -0.050637 -0.132116 2.71636 6.41904 8.98899 -0.526542 -0.387642 0.239261 3.35481 2.74771 6.62360 0.092833 0.041296 -0.181862 1.33271 5.45435 7.72064 -0.157406 0.070991 0.193444 8.80921 2.28674 2.27322 -0.363464 -0.475483 -0.311704 ----------------------------------------------------------------------------------- total drift: 0.000123 -0.001568 -0.001657 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -317.6242160552 eV energy without entropy= -317.6378962886 energy(sigma->0) = -317.62877613 d Force = 0.2739157E-01[-0.471E-03, 0.553E-01] d Energy = 0.2726604E-01 0.126E-03 d Force =-0.1071076E+02[-0.108E+02,-0.106E+02] d Ewald =-0.1070956E+02-0.120E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5573819E+00 (-0.4028407E+02) number of electron 338.0000027 magnetization augmentation part 48.4161821 magnetization free energy = -0.317066838575E+03 energy without entropy= -0.317080005332E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 2) --------------------------------------- eigenvalue-minimisations : 3846 total energy-change (2. order) :-0.8432930E+00 (-0.9689148E+00) number of electron 338.0000027 magnetization augmentation part 48.4442724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8677 0.8677 free energy = -0.317910131526E+03 energy without entropy= -0.317924722176E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 3) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.6144471E-02 (-0.1327779E-01) number of electron 338.0000027 magnetization augmentation part 48.4020723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4637 1.0142 1.9132 free energy = -0.317903987055E+03 energy without entropy= -0.317918565609E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 4) --------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) :-0.8870636E-02 (-0.8958685E-02) number of electron 338.0000027 magnetization augmentation part 48.3896796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2955 2.2793 0.8722 0.7349 free energy = -0.317912857691E+03 energy without entropy= -0.317927147430E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 5) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) :-0.8224972E-04 (-0.1550301E-02) number of electron 338.0000027 magnetization augmentation part 48.3909173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3301 2.4710 0.9823 0.9823 0.8850 free energy = -0.317912939940E+03 energy without entropy= -0.317927489146E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 6) --------------------------------------- eigenvalue-minimisations : 3828 total energy-change (2. order) : 0.9206194E-03 (-0.8920605E-03) number of electron 338.0000027 magnetization augmentation part 48.3899293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3031 2.4703 1.0414 1.0414 0.9812 0.9812 free energy = -0.317912019321E+03 energy without entropy= -0.317926868225E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 7) --------------------------------------- eigenvalue-minimisations : 3855 total energy-change (2. order) :-0.1333258E-04 (-0.1215515E-03) number of electron 338.0000027 magnetization augmentation part 48.3931198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2934 2.4925 1.0534 1.0534 1.1720 1.1720 0.8167 free energy = -0.317912032653E+03 energy without entropy= -0.317926945170E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 8) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) : 0.2068141E-04 (-0.1175289E-04) number of electron 338.0000027 magnetization augmentation part 48.3931195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3319 2.5191 1.7519 1.0048 1.0048 1.0164 1.0132 1.0132 free energy = -0.317912011972E+03 energy without entropy= -0.317926946401E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 9) --------------------------------------- eigenvalue-minimisations : 2505 total energy-change (2. order) : 0.6532631E-05 (-0.1804209E-05) number of electron 338.0000027 magnetization augmentation part 48.3931195 magnetization free energy = -0.317912005439E+03 energy without entropy= -0.317926985177E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.3922 2 -57.5766 3 -60.4402 4 -58.7153 5 -58.4578 6 -60.7423 7 -59.0545 8 -58.9824 9 -58.9805 10 -58.9799 11 -59.2150 12 -58.9674 13 -58.9891 14 -59.2115 15 -58.7030 16 -58.8088 17 -57.8057 18 -58.4794 19 -81.3742 20 -81.4540 21 -81.0580 22 -81.4322 23 -81.1959 24 -81.1543 25 -81.6353 26 -81.6172 27 -81.5329 28 -81.5926 29 -81.4256 30 -81.3630 31 -81.7406 32 -82.1648 33 -81.8533 34 -81.7679 35 -81.5424 36 -82.0299 37 -81.5863 38 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.208 13.575 0.000 0.005 0.009 -0.001 -0.016 -0.028 13.575 18.052 0.001 0.007 0.012 -0.002 -0.021 -0.037 0.000 0.001 -4.368 0.009 -0.007 8.560 -0.016 0.013 0.005 0.007 0.009 -4.368 -0.000 -0.016 8.560 0.001 0.009 0.012 -0.007 -0.000 -4.364 0.013 0.001 8.552 -0.001 -0.002 8.560 -0.016 0.013 -18.913 0.033 -0.026 -0.016 -0.021 -0.016 8.560 0.001 0.033 -18.913 -0.004 -0.028 -0.037 0.013 0.001 8.552 -0.026 -0.004 -18.897 total augmentation occupancy for first ion, spin component: 1 7.438 -3.486 0.090 0.253 0.299 0.019 0.058 0.075 -3.486 1.854 -0.060 -0.233 -0.322 -0.012 -0.040 -0.053 0.090 -0.060 1.489 0.102 -0.100 0.142 -0.011 0.006 0.253 -0.233 0.102 1.420 -0.067 -0.011 0.130 -0.006 0.299 -0.322 -0.100 -0.067 1.466 0.006 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0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.0090995 -24.4215891 -28.8272735 2.0562673 4.0130361 0.4997156 in kB -28.2168603 -52.9706586 -62.5266299 4.4600633 8.7043133 1.0838879 external PRESSURE = -47.9047163 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.368E+01 -.449E+01 0.930E+00 0.171E-02 -.103E-02 -.790E-03 ----------------------------------------------------------------------------------------------- 0.271E+02 -.651E+02 0.155E+02 0.355E-13 0.590E-12 0.810E-12 -.272E+02 0.650E+02 -.155E+02 0.657E-01 0.356E-01 -.146E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.45471 5.09795 7.24577 -0.208363 -0.160761 -0.098824 2.27340 5.99571 7.71657 -0.100306 -0.239178 0.232121 2.64665 5.61453 1.05328 -0.187138 0.066034 0.441734 2.43850 4.31711 5.00758 -0.302057 0.360731 0.521108 3.52547 4.02106 6.05968 0.005650 0.000805 -0.463310 4.01018 1.60102 6.20257 0.238138 -0.038820 0.018942 0.57792 2.79011 6.78523 -0.303948 0.038665 -0.116445 1.15084 3.37202 5.25127 -0.074368 0.548722 -0.011673 7.73258 3.58633 8.69184 -0.337048 -0.013820 -0.063581 8.14618 2.57515 7.52454 0.286299 -0.231160 -0.529517 7.45726 6.16782 7.51815 -0.330493 -0.046937 -0.001035 6.98777 4.93585 8.39398 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=-0.2012049E+02[-0.208E+02,-0.194E+02] d Ewald =-0.2010974E+02-0.108E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.287789 1 .order -0.287514 -0.459606 -0.115423 (g-gl).g = 0.731E+00 g.g = 0.781E+00 gl.gl = 0.850E+00 g(Force) = 0.781E+00 g(Stress)= 0.000E+00 ortho =-0.212E-02 gamma = 0.86007 trial = 0.59001 opt step = 0.78788 (harmonic = 0.78788) maximal distance =0.06932817 next E = -317.931084 (d E = -0.30687) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6843070E-01 (-0.4535884E+01) number of electron 338.0000029 magnetization augmentation part 48.4022887 magnetization free energy = -0.317843581275E+03 energy without entropy= -0.317858703932E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 2) --------------------------------------- eigenvalue-minimisations : 3828 total energy-change (2. order) :-0.8571523E-01 (-0.1001372E+00) number of electron 338.0000029 magnetization augmentation part 48.4016123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9100 0.9100 free energy = -0.317929296509E+03 energy without entropy= -0.317945320920E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 3) --------------------------------------- eigenvalue-minimisations : 3867 total energy-change (2. order) : 0.2071481E-04 (-0.1335276E-02) number of electron 338.0000029 magnetization augmentation part 48.3987726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5602 1.0235 2.0969 free energy = -0.317929275794E+03 energy without entropy= -0.317945358870E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 4) --------------------------------------- eigenvalue-minimisations : 3693 total energy-change (2. order) :-0.1546579E-02 (-0.1100363E-02) number of electron 338.0000029 magnetization augmentation part 48.3984053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2956 2.3230 0.9298 0.6340 free energy = -0.317930822373E+03 energy without entropy= -0.317946892205E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 5) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.1308926E-03 (-0.1981512E-03) number of electron 338.0000029 magnetization augmentation part 48.3984182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 2.4469 0.9001 0.9049 0.9049 free energy = -0.317930691480E+03 energy without entropy= -0.317946923598E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 6) --------------------------------------- eigenvalue-minimisations : 3828 total energy-change (2. order) : 0.1527376E-03 (-0.1069878E-03) number of electron 338.0000029 magnetization augmentation part 48.3980130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2833 2.4662 1.0155 1.0155 0.9595 0.9595 free energy = -0.317930538742E+03 energy without entropy= -0.317946947263E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 7) --------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) :-0.1849221E-05 (-0.1769097E-04) number of electron 338.0000029 magnetization augmentation part 48.3983643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3145 2.5201 1.5515 0.9686 0.9686 1.0791 0.7994 free energy = -0.317930540592E+03 energy without entropy= -0.317947045871E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 8) --------------------------------------- eigenvalue-minimisations : 2262 total energy-change (2. order) : 0.3962850E-05 (-0.1001670E-05) number of electron 338.0000029 magnetization augmentation part 48.3983643 magnetization free energy = 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7.25738 0.039308 -0.158119 -0.105072 2.27059 6.00585 7.72329 -0.302569 -0.427717 0.267044 2.64782 5.62835 1.05900 -0.312899 -0.176141 0.291400 2.43396 4.31246 5.01791 -0.286421 0.479481 0.735912 3.52514 4.02748 6.07089 0.007902 -0.084372 -0.550267 4.01203 1.60023 6.20286 0.270407 -0.002397 0.087292 0.58563 2.78724 6.77842 -0.365913 -0.042237 -0.116322 1.15249 3.35679 5.26229 -0.257352 0.994854 -0.113578 7.74114 3.58500 8.68406 -0.338531 0.003085 0.011294 8.15579 2.57592 7.52229 0.161164 -0.264425 -0.770176 7.45531 6.16919 7.51399 -0.472305 -0.095921 0.048328 6.99049 4.93316 8.39235 0.074316 0.061990 0.106479 6.80300 6.42369 4.77002 0.557414 0.170415 -0.094141 7.63354 5.79239 5.98850 0.674112 0.022475 -0.331754 8.44166 8.36022 4.21037 0.383934 -0.364176 -0.098781 6.98954 7.91461 4.37477 0.015185 0.096413 -0.179414 8.08604 1.40864 2.38649 0.055451 -0.135230 0.173397 8.71860 0.71393 3.59988 -0.696467 -0.142780 -0.513775 3.72184 4.33565 8.34844 0.286677 0.033440 -0.074741 4.40550 6.02746 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-0.200784 0.155082 0.177547 -0.45706 6.69948 8.05905 0.149929 -0.208034 -0.105160 6.69656 5.44029 0.59129 0.093225 0.170997 -0.210210 5.86920 4.44891 7.82569 0.251709 0.239428 -0.188948 7.20226 5.68180 3.68930 -0.096906 -0.155410 0.098273 5.48015 6.27404 4.90963 -0.102692 0.191279 -0.015747 7.41562 4.45660 5.85258 -0.379914 0.179385 0.098208 -0.06817 5.95628 5.73124 -0.417208 0.208373 0.050451 -0.03209 8.42394 5.46446 -0.028568 -0.100041 -0.049038 0.06208 7.40576 3.49250 -0.064297 0.278780 -0.107366 6.37010 8.71261 5.28126 -0.024539 -0.047083 0.067763 6.36065 8.04062 3.16470 -0.067216 0.178356 0.024048 8.03949 0.50400 1.36829 -0.139336 -0.003471 -0.050863 6.84963 1.92931 2.61219 -0.179886 -0.384577 0.289660 0.97850 0.63417 3.19091 0.627267 0.100410 0.388435 8.45980 1.56473 4.63406 -0.027695 0.100352 0.207557 2.70599 6.45117 9.00146 -0.123252 0.244705 0.449591 3.39796 2.76261 6.65639 0.139323 -0.342668 -0.118935 1.31540 5.48945 7.78018 0.058298 0.117416 0.086473 8.78873 2.24963 2.19603 -0.297259 -0.300708 -0.374827 ----------------------------------------------------------------------------------- total drift: -0.006402 0.003152 0.004291 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -317.9305366288 eV energy without entropy= -317.9471120400 energy(sigma->0) = -317.93606177 d Force = 0.1878258E-01[-0.114E-02, 0.387E-01] d Energy = 0.1853119E-01 0.251E-03 d Force =-0.7063671E+01[-0.715E+01,-0.698E+01] d Ewald =-0.7063223E+01-0.448E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5855146E+00 (-0.3930412E+02) number of electron 338.0000021 magnetization augmentation part 48.4098284 magnetization free energy = -0.317345025958E+03 energy without entropy= -0.317357980521E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 2) --------------------------------------- eigenvalue-minimisations : 3828 total energy-change (2. order) :-0.8354748E+00 (-0.9595643E+00) number of electron 338.0000021 magnetization augmentation part 48.4428596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8611 0.8611 free energy = -0.318180500778E+03 energy without entropy= -0.318194055911E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 3) --------------------------------------- eigenvalue-minimisations : 3810 total energy-change (2. order) : 0.8049994E-02 (-0.1310481E-01) number of electron 338.0000021 magnetization augmentation part 48.3971061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4655 1.0070 1.9240 free energy = -0.318172450784E+03 energy without entropy= -0.318185763197E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 4) --------------------------------------- eigenvalue-minimisations : 3810 total energy-change (2. order) :-0.7952982E-02 (-0.9304985E-02) number of electron 338.0000021 magnetization augmentation part 48.3806175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2908 2.2780 0.8717 0.7227 free energy = -0.318180403766E+03 energy without entropy= -0.318193135994E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 5) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) :-0.1701955E-03 (-0.1745191E-02) number of electron 338.0000021 magnetization augmentation part 48.3826287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3179 2.4566 0.9645 0.9645 0.8862 free energy = -0.318180573962E+03 energy without entropy= -0.318193320258E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 6) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) : 0.1078266E-02 (-0.9198444E-03) number of electron 338.0000021 magnetization augmentation part 48.3830002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 2.4590 0.9984 0.9984 0.9911 0.9911 free energy = -0.318179495696E+03 energy without entropy= -0.318192321842E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 7) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) :-0.2060478E-04 (-0.1343989E-03) number of electron 338.0000021 magnetization augmentation part 48.3861300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2782 2.4724 1.0489 1.0489 1.1466 1.1466 0.8056 free energy = -0.318179516300E+03 energy without entropy= -0.318192331470E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 8) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) : 0.2396369E-04 (-0.1054016E-04) number of electron 338.0000021 magnetization augmentation part 48.3862220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3477 2.5061 1.9047 1.0125 1.0125 0.9701 1.0138 1.0138 free energy = -0.318179492337E+03 energy without entropy= -0.318192282639E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 9) --------------------------------------- eigenvalue-minimisations : 2604 total energy-change (2. order) : 0.6752118E-05 (-0.2689413E-05) number of electron 338.0000021 magnetization augmentation part 48.3862220 magnetization free energy = -0.318179485585E+03 energy without entropy= -0.318192255452E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.3817 2 -57.5930 3 -60.4579 4 -58.7953 5 -58.4905 6 -60.6781 7 -59.1142 8 -59.0316 9 -58.9650 10 -59.0517 11 -59.2068 12 -58.9741 13 -58.9962 14 -59.2294 15 -58.7292 16 -58.8038 17 -57.8309 18 -58.4646 19 -81.3237 20 -81.3032 21 -80.9986 22 -81.3656 23 -81.3433 24 -81.2553 25 -81.4848 26 -81.8661 27 -81.6032 28 -81.5675 29 -81.2942 30 -81.3522 31 -81.6261 32 -82.1032 33 -81.5883 34 -81.8105 35 -81.5790 36 -81.9397 37 -81.6541 38 -81.7143 39 -81.9244 40 -82.1070 41 -81.7530 42 -81.7930 43 -81.6823 44 -81.8017 45 -82.2965 46 -82.1357 47 -81.5045 48 -81.8256 49 -81.7747 50 -81.7066 51 -81.1208 52 -80.9852 53 -81.4521 54 -81.6977 55 -77.1546 56 -77.4871 57 -38.4041 58 -38.0709 E-fermi : -2.2970 XC(G=0): -7.9234 alpha+bet : -5.8648 k-point 1 : 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0.627715 0.060390 0.045204 2.25391 6.01981 7.74926 0.074960 0.103485 0.226588 2.64143 5.65975 1.08307 -0.330045 -0.160771 -0.125504 2.41319 4.31466 5.06774 0.135416 -0.368398 -0.252231 3.52449 4.04202 6.08399 -0.025850 -0.407396 0.247669 4.02516 1.59805 6.20628 -0.005071 -0.033277 -0.021821 0.59502 2.77835 6.75679 0.387037 -0.285554 0.317142 1.14904 3.34651 5.28812 0.076133 -0.216951 -0.832050 7.75360 3.58155 8.66374 0.211813 -0.103410 0.090751 8.18623 2.56995 7.49290 -0.176949 0.038816 -0.246758 7.43576 6.16991 7.50438 -0.229886 0.068703 0.056518 6.99997 4.92788 8.39124 0.052232 -0.148610 -0.113196 6.80978 6.43085 4.75788 0.088563 -0.062157 -0.058422 7.62701 5.79583 5.96869 0.336056 0.314165 0.157358 8.45331 8.34934 4.17631 -0.210795 0.267862 0.494124 7.00194 7.91336 4.35568 -0.104856 0.145672 -0.043679 8.07348 1.38960 2.35812 -0.333933 -0.226146 0.324777 8.70394 0.71292 3.57749 0.051103 0.065716 -0.050372 3.72207 4.34283 8.37720 0.069521 0.123172 -0.263566 4.40092 6.03726 7.06122 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-0.031435 0.055613 0.032343 -0.46750 6.71165 8.03345 -0.006053 -0.240965 -0.107411 6.72736 5.42724 0.58859 0.024990 0.296231 0.054048 5.87349 4.42666 7.84835 0.065849 0.314136 -0.281047 7.19789 5.66913 3.69002 -0.031334 -0.109963 -0.086920 5.47620 6.28020 4.90022 0.214476 0.357771 -0.004786 7.38816 4.46724 5.85222 -0.292499 0.000905 -0.025799 -0.07866 5.95743 5.71769 -0.342812 0.112552 0.045459 -0.02932 8.41394 5.44255 0.049190 -0.097158 -0.259496 0.05211 7.41798 3.45635 0.404451 -0.274385 -0.451106 6.39475 8.71432 5.27204 0.003174 -0.081955 0.013895 6.36472 8.04406 3.15425 -0.145426 0.156388 -0.064190 8.00120 0.47146 1.36249 -0.076620 -0.190910 -0.268231 6.83089 1.90689 2.59775 0.015397 -0.344456 0.290252 0.98836 0.64849 3.20647 0.131202 0.045594 0.138530 8.45400 1.56997 4.61807 -0.181439 -0.231825 -0.117674 2.69531 6.48005 9.02344 -0.085134 0.266081 0.109476 3.43101 2.76215 6.67467 0.066463 -0.028563 -0.227974 1.30561 5.51645 7.82258 -0.286862 -0.079461 0.059068 8.76602 2.21571 2.13310 -0.115732 -0.025742 -0.361341 ----------------------------------------------------------------------------------- total drift: -0.005947 0.003384 0.000367 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -318.1794855846 eV energy without entropy= -318.1922554519 energy(sigma->0) = -318.18374221 d Force = 0.2500951E+00[ 0.696E-01, 0.431E+00] d Energy = 0.2489490E+00 0.115E-02 d Force = 0.2626055E+02[ 0.260E+02, 0.265E+02] d Ewald = 0.2627143E+02-0.109E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.248949 1 .order -0.250095 -0.430546 -0.069644 (g-gl).g = 0.653E+00 g.g = 0.689E+00 gl.gl = 0.781E+00 g(Force) = 0.689E+00 g(Stress)= 0.000E+00 ortho =-0.577E-02 gamma = 0.83570 trial = 0.62959 opt step = 0.75391 (harmonic = 0.75108) maximal distance =0.05967145 next E = -318.186353 (d E = -0.25582) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2292985E-01 (-0.1534286E+01) number of electron 338.0000015 magnetization augmentation part 48.3858193 magnetization free energy = -0.318156562490E+03 energy without entropy= -0.318169066604E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 2) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) :-0.2891091E-01 (-0.3387997E-01) number of electron 338.0000015 magnetization augmentation part 48.3848697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9073 0.9073 free energy = -0.318185473399E+03 energy without entropy= -0.318198099447E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 3) --------------------------------------- eigenvalue-minimisations : 3810 total energy-change (2. order) :-0.1856342E-04 (-0.4430886E-03) number of electron 338.0000015 magnetization augmentation part 48.3838310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5699 1.0237 2.1161 free energy = -0.318185491962E+03 energy without entropy= -0.318198087535E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 4) --------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.6113982E-03 (-0.3874513E-03) number of electron 338.0000015 magnetization augmentation part 48.3836165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2929 2.3283 0.9398 0.6105 free energy = -0.318186103360E+03 energy without entropy= -0.318198612800E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 5) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) : 0.3566868E-04 (-0.7648149E-04) number of electron 338.0000015 magnetization augmentation part 48.3835857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2615 2.4308 0.9086 0.8533 0.8533 free energy = -0.318186067692E+03 energy without entropy= -0.318198589668E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 6) --------------------------------------- eigenvalue-minimisations : 3666 total energy-change (2. order) : 0.6013224E-04 (-0.3476676E-04) number of electron 338.0000015 magnetization augmentation part 48.3835429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2655 2.4536 0.9699 0.9699 0.9671 0.9671 free energy = -0.318186007559E+03 energy without entropy= -0.318198546734E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 7) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.9275464E-06 (-0.7660629E-05) number of electron 338.0000015 magnetization augmentation part 48.3835429 magnetization free energy = -0.318186006632E+03 energy without entropy= -0.318198550335E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.3793 2 -57.5929 3 -60.4579 4 -58.8115 5 -58.4974 6 -60.6624 7 -59.1252 8 -59.0416 9 -58.9634 10 -59.0663 11 -59.2052 12 -58.9775 13 -58.9973 14 -59.2380 15 -58.7401 16 -58.8049 17 -57.8397 18 -58.4639 19 -81.3166 20 -81.2773 21 -80.9833 22 -81.3617 23 -81.3643 24 -81.2662 25 -81.4416 26 -81.9220 27 -81.6199 28 -81.5588 29 -81.2629 30 -81.3524 31 -81.6092 32 -82.0879 33 -81.5212 34 -81.8364 35 -81.5879 36 -81.9247 37 -81.6607 38 -81.7279 39 -81.9229 40 -82.0957 41 -81.7687 42 -81.7848 43 -81.6961 44 -81.7859 45 -82.3109 46 -82.1551 47 -81.4899 48 -81.8820 49 -81.7685 50 -81.7157 51 -81.1393 52 -80.9791 53 -81.4294 54 -81.6857 55 -77.1433 56 -77.4655 57 -38.4267 58 -38.0997 E-fermi 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0.240E+01 0.139E+02 -.858E-02 -.261E-02 0.235E-02 0.162E+03 -.717E+02 0.198E+02 -.174E+03 0.104E+03 0.189E+02 0.112E+02 -.323E+02 -.388E+02 -.309E-02 -.838E-04 -.485E-02 -.672E+02 -.464E+03 -.160E+03 0.811E+02 0.507E+03 0.160E+03 -.140E+02 -.426E+02 0.405E-01 -.511E-02 -.570E-03 0.793E-02 -.763E+00 0.166E+03 -.229E+03 -.197E+02 -.167E+03 0.267E+03 0.205E+02 0.153E+01 -.373E+02 0.502E-02 0.394E-02 0.340E-02 0.439E+02 -.329E+01 -.254E+02 -.500E+02 0.169E+00 0.259E+02 0.575E+01 0.300E+01 -.488E+00 -.112E-02 0.384E-04 0.374E-03 -.488E+02 -.387E+02 0.242E+02 0.525E+02 0.433E+02 -.258E+02 -.383E+01 -.460E+01 0.125E+01 -.982E-03 -.956E-05 -.188E-03 ----------------------------------------------------------------------------------------------- 0.259E+02 -.674E+02 0.230E+02 -.490E-12 0.242E-12 -.458E-12 -.259E+02 0.674E+02 -.230E+02 -.161E-01 0.216E-01 -.141E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.42057 5.10618 7.29052 0.746330 0.099626 0.075971 2.25061 6.02257 7.75439 0.149793 0.209629 0.219661 2.64017 5.66596 1.08782 -0.332233 -0.163212 -0.209157 2.40909 4.31510 5.07759 0.218997 -0.545693 -0.436585 3.52437 4.04489 6.08658 -0.031387 -0.470515 0.401760 4.02775 1.59762 6.20696 -0.061195 -0.040402 -0.044117 0.59688 2.77659 6.75251 0.529385 -0.339193 0.407871 1.14835 3.34449 5.29323 0.138980 -0.419547 -0.974327 7.75606 3.58087 8.65973 0.318785 -0.125144 0.106385 8.19224 2.56877 7.48710 -0.246298 0.094557 -0.142277 7.43190 6.17006 7.50248 -0.183935 0.102852 0.061152 7.00185 4.92684 8.39102 0.046255 -0.190470 -0.158526 6.81112 6.43226 4.75549 -0.002276 -0.107601 -0.052806 7.62572 5.79651 5.96478 0.269971 0.368889 0.252327 8.45561 8.34719 4.16959 -0.335593 0.405581 0.619695 7.00439 7.91311 4.35191 -0.128036 0.156331 -0.015671 8.07099 1.38584 2.35252 -0.408699 -0.243331 0.354729 8.70105 0.71272 3.57306 0.197844 0.105325 0.040021 3.72212 4.34425 8.38288 0.027518 0.139679 -0.297664 4.40001 6.03920 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7.63582 0.005270 0.034064 0.003876 -0.46956 6.71405 8.02840 -0.039142 -0.247182 -0.109076 6.73344 5.42466 0.58806 0.014726 0.321377 0.106599 5.87434 4.42226 7.85283 0.032806 0.328169 -0.295027 7.19703 5.66662 3.69017 -0.018994 -0.102007 -0.123437 5.47542 6.28142 4.89836 0.277038 0.390377 -0.005733 7.38273 4.46934 5.85215 -0.276518 -0.032157 -0.050483 -0.08074 5.95765 5.71502 -0.329583 0.093823 0.044226 -0.02878 8.41197 5.43822 0.064780 -0.097438 -0.301652 0.05014 7.42039 3.44922 0.503140 -0.394242 -0.531797 6.39961 8.71466 5.27022 0.010394 -0.090207 0.001171 6.36552 8.04474 3.15218 -0.160093 0.151370 -0.081326 7.99364 0.46503 1.36135 -0.067620 -0.228295 -0.308619 6.82719 1.90246 2.59489 0.053011 -0.336391 0.289061 0.99031 0.65132 3.20955 0.032008 0.030028 0.086700 8.45285 1.57100 4.61492 -0.212573 -0.296531 -0.180754 2.69321 6.48576 9.02778 -0.079310 0.271532 0.042397 3.43754 2.76206 6.67829 0.054713 0.032941 -0.249256 1.30367 5.52178 7.83095 -0.357373 -0.119685 0.054488 8.76154 2.20901 2.12068 -0.081188 0.026646 -0.360273 ----------------------------------------------------------------------------------- total drift: -0.006454 0.006866 0.002879 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -318.1860066319 eV energy without entropy= -318.1985503348 energy(sigma->0) = -318.19018787 d Force = 0.6860405E-02[-0.322E-04, 0.138E-01] d Energy = 0.6521047E-02 0.339E-03 d Force = 0.5124734E+01[ 0.511E+01, 0.514E+01] d Ewald = 0.5124820E+01-0.862E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5126071E+00 (-0.3368436E+02) number of electron 338.0000021 magnetization augmentation part 48.4109365 magnetization free energy = -0.317673400458E+03 energy without entropy= -0.317685142793E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 2) --------------------------------------- eigenvalue-minimisations : 3855 total energy-change (2. order) :-0.7286665E+00 (-0.8311205E+00) number of electron 338.0000020 magnetization augmentation part 48.4632931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8569 0.8569 free energy = -0.318402066932E+03 energy without entropy= -0.318414001300E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 3) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.1129785E-01 (-0.1132657E-01) number of electron 338.0000020 magnetization augmentation part 48.4220372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4830 0.9979 1.9682 free energy = -0.318390769083E+03 energy without entropy= -0.318402679673E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 4) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) :-0.6884198E-02 (-0.1018520E-01) number of electron 338.0000020 magnetization augmentation part 48.4013471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2654 2.2507 0.8838 0.6617 free energy = -0.318397653281E+03 energy without entropy= -0.318409476387E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 5) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) : 0.6211197E-04 (-0.2002987E-02) number of electron 338.0000020 magnetization augmentation part 48.4053117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3077 2.4295 0.8940 0.9536 0.9536 free energy = -0.318397591169E+03 energy without entropy= -0.318409428752E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 6) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) : 0.1456638E-02 (-0.1005320E-02) number of electron 338.0000020 magnetization augmentation part 48.4048551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2839 2.4492 1.0437 1.0437 0.9414 0.9414 free energy = -0.318396134531E+03 energy without entropy= -0.318407989729E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 7) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.1924499E-04 (-0.1810221E-03) number of electron 338.0000020 magnetization augmentation part 48.4099819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2496 2.4550 0.9949 0.9949 1.1251 1.1251 0.8027 free energy = -0.318396115286E+03 energy without entropy= -0.318407967287E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 8) --------------------------------------- eigenvalue-minimisations : 3891 total energy-change (2. order) : 0.3887971E-04 (-0.1513718E-04) number of electron 338.0000020 magnetization augmentation part 48.4090755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3172 2.4781 1.8002 1.0406 1.0406 1.0178 0.9216 0.9216 free energy = -0.318396076406E+03 energy without entropy= -0.318407920068E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 9) --------------------------------------- eigenvalue-minimisations : 3594 total energy-change (2. order) : 0.1038381E-04 (-0.5522146E-05) number of electron 338.0000020 magnetization augmentation part 48.4096519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3204 2.5661 2.0634 1.0175 1.0175 1.1900 0.8657 0.8657 0.9774 free energy = -0.318396066022E+03 energy without entropy= -0.318407903415E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 10) --------------------------------------- eigenvalue-minimisations : 2406 total energy-change (2. order) : 0.3286867E-05 (-0.1249064E-05) number of electron 338.0000020 magnetization augmentation part 48.4096519 magnetization free energy = -0.318396062735E+03 energy without entropy= -0.318407896500E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.3510 2 -57.5421 3 -60.4425 4 -58.7405 5 -58.4734 6 -60.6985 7 -59.1038 8 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-12145.56510 -8648.96530 -3725.09111 -291.68067 -187.20943 173.43890 n-local -1555.18736 -1552.52368 -1551.25159 -1.69493 2.37915 1.65271 augment 645.28912 649.38665 648.41525 1.90770 -7.35094 -2.71068 Kinetic 7261.51239 7257.91545 7259.99187 17.53555 -45.22026 -18.67252 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.0127534 -25.5873498 -25.5229640 3.1172694 2.5123753 0.4456825 in kB -23.8867667 -55.4992047 -55.3595513 6.7613869 5.4493658 0.9666896 external PRESSURE = -44.9151742 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 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0.188E+01 -.376E+02 -.331E-02 -.466E-02 0.635E-03 0.434E+02 -.309E+01 -.260E+02 -.490E+02 0.192E+00 0.265E+02 0.562E+01 0.289E+01 -.511E+00 -.156E-03 -.126E-02 -.717E-03 -.490E+02 -.376E+02 0.239E+02 0.524E+02 0.418E+02 -.256E+02 -.371E+01 -.439E+01 0.152E+01 0.129E-03 0.668E-03 -.939E-04 ----------------------------------------------------------------------------------------------- 0.258E+02 -.641E+02 0.239E+02 -.199E-12 -.711E-13 0.497E-13 -.258E+02 0.641E+02 -.240E+02 -.463E-02 -.968E-01 0.241E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.42664 5.11266 7.31553 -0.151794 0.102692 -0.056649 2.24172 6.04059 7.78254 -0.041518 -0.202187 0.097344 2.62446 5.68645 1.10088 -0.066405 0.689219 0.485201 2.39904 4.29966 5.10450 0.165049 -0.264059 -0.452454 3.52285 4.04190 6.10996 -0.136538 -0.025158 0.334613 4.03655 1.59457 6.20836 0.181928 -0.041590 -0.029099 0.62126 2.75861 6.74772 0.198377 0.218577 0.087528 1.14992 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-0.09971 5.96154 5.70534 0.200315 0.063222 0.024846 -0.02447 8.40073 5.41080 0.212661 -0.063778 -0.062020 0.05789 7.41792 3.40290 -0.035977 0.215761 0.095875 6.42007 8.71321 5.26272 -0.135991 0.021035 0.116104 6.36378 8.05233 3.14107 -0.133705 0.143962 -0.025383 7.96024 0.43124 1.34687 -0.058047 -0.142790 -0.027051 6.81355 1.87352 2.59222 -0.138452 -0.232952 0.345377 0.99938 0.66397 3.22500 -0.337322 0.005440 -0.138138 8.44140 1.56592 4.59615 -0.266933 -0.128595 -0.071786 2.68199 6.51792 0.00747 -0.089470 -0.018779 0.175063 3.46626 2.76272 6.68535 -0.065832 -0.155130 -0.008419 1.28439 5.54006 7.86730 -0.036579 -0.013409 0.014434 8.74043 2.18215 2.05790 -0.282008 -0.162419 -0.138748 ----------------------------------------------------------------------------------- total drift: -0.000950 -0.008222 -0.013506 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -318.3960627354 eV energy without entropy= -318.4078965001 energy(sigma->0) = -318.40000732 d Force = 0.2109662E+00[ 0.502E-01, 0.372E+00] d Energy = 0.2100561E+00 0.910E-03 d Force = 0.1704748E+02[ 0.161E+02, 0.180E+02] d Ewald = 0.1704749E+02-0.621E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.210056 1 .order -0.210966 -0.371692 -0.050241 (g-gl).g = 0.541E+00 g.g = 0.568E+00 gl.gl = 0.689E+00 g(Force) = 0.568E+00 g(Stress)= 0.000E+00 ortho =-0.259E-03 gamma = 0.78580 trial = 0.65445 opt step = 0.75879 (harmonic = 0.75674) maximal distance =0.05408467 next E = -318.400064 (d E = -0.21406) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1269867E-01 (-0.8569726E+00) number of electron 338.0000025 magnetization augmentation part 48.4122862 magnetization free energy = -0.318383367350E+03 energy without entropy= -0.318395141384E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 2) --------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) :-0.1639725E-01 (-0.1902072E-01) number of electron 338.0000025 magnetization augmentation part 48.4141624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9059 0.9059 free energy = -0.318399764596E+03 energy without entropy= -0.318411565216E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 3) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.7097132E-04 (-0.2395412E-03) number of electron 338.0000025 magnetization augmentation part 48.4136266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5761 1.0175 2.1347 free energy = -0.318399693625E+03 energy without entropy= -0.318411491475E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 4) --------------------------------------- eigenvalue-minimisations : 3675 total energy-change (2. order) :-0.3325676E-03 (-0.2335520E-03) number of electron 338.0000025 magnetization augmentation part 48.4133135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 2.3154 0.9458 0.5665 free energy = -0.318400026192E+03 energy without entropy= -0.318411812428E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 5) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) : 0.1287728E-04 (-0.4991818E-04) number of electron 338.0000025 magnetization augmentation part 48.4133949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2473 2.4095 0.9179 0.8309 0.8309 free energy = -0.318400013315E+03 energy without entropy= -0.318411801403E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 6) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) : 0.4120365E-04 (-0.1953921E-04) number of electron 338.0000025 magnetization augmentation part 48.4132431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2660 2.4433 1.0117 1.0117 0.9316 0.9316 free energy = -0.318399972112E+03 energy without entropy= -0.318411762276E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 7) --------------------------------------- eigenvalue-minimisations : 3657 total energy-change (2. order) : 0.3865091E-05 (-0.6391346E-05) number of electron 338.0000025 magnetization augmentation part 48.4132431 magnetization free energy = -0.318399968246E+03 energy without entropy= -0.318411758579E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -318.3999682464 eV energy without entropy= -318.4117585788 energy(sigma->0) = -318.40389836 d Force = 0.4103144E-02[ 0.196E-03, 0.801E-02] d Energy = 0.3905511E-02 0.198E-03 d Force = 0.2541734E+01[ 0.252E+01, 0.257E+01] d Ewald = 0.2541738E+01-0.404E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3101345E+00 (-0.2367485E+02) number of electron 338.0000016 magnetization augmentation part 48.4090464 magnetization free energy = -0.318089837634E+03 energy without entropy= -0.318101698687E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 2) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) :-0.4766220E+00 (-0.5698887E+00) number of electron 338.0000017 magnetization augmentation part 48.4454286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8627 0.8627 free energy = -0.318566459617E+03 energy without entropy= -0.318578573889E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 3) --------------------------------------- eigenvalue-minimisations : 3828 total energy-change (2. order) : 0.4980065E-02 (-0.8724261E-02) number of electron 338.0000017 magnetization augmentation part 48.4121523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4699 1.0185 1.9212 free energy = -0.318561479553E+03 energy without entropy= -0.318573622677E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 4) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) :-0.6343112E-02 (-0.7596393E-02) number of electron 338.0000017 magnetization augmentation part 48.3987075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2831 2.2793 0.8631 0.7070 free energy = -0.318567822664E+03 energy without entropy= -0.318579985841E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 5) --------------------------------------- eigenvalue-minimisations : 3900 total energy-change (2. order) : 0.4510899E-03 (-0.1196580E-02) number of electron 338.0000017 magnetization augmentation part 48.4003202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3182 2.4616 0.9618 0.9618 0.8876 free energy = -0.318567371574E+03 energy without entropy= -0.318579590873E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 6) --------------------------------------- eigenvalue-minimisations : 3909 total energy-change (2. order) : 0.9734850E-03 (-0.7552942E-03) number of electron 338.0000017 magnetization augmentation part 48.4013582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3003 2.4661 1.0444 1.0444 0.9734 0.9734 free energy = -0.318566398089E+03 energy without entropy= -0.318578665644E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 7) --------------------------------------- eigenvalue-minimisations : 3918 total energy-change (2. order) :-0.2961742E-04 (-0.1107948E-03) number of electron 338.0000017 magnetization augmentation part 48.4040621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2848 2.4800 1.0212 1.0212 1.1891 1.1891 0.8084 free energy = -0.318566427707E+03 energy without entropy= -0.318578707050E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 8) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.2121885E-04 (-0.7512143E-05) number of electron 338.0000017 magnetization augmentation part 48.4037964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3353 2.5092 1.8377 1.0144 1.0144 0.9799 0.9957 0.9957 free energy = -0.318566406488E+03 energy without entropy= -0.318578695637E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 9) --------------------------------------- eigenvalue-minimisations : 2559 total energy-change (2. order) : 0.7811468E-05 (-0.1903161E-05) number of electron 338.0000017 magnetization augmentation part 48.4037964 magnetization free energy = -0.318566398676E+03 energy without entropy= -0.318578707314E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.3818 2 -57.5765 3 -60.4437 4 -58.7157 5 -58.5029 6 -60.7441 7 -59.1236 8 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0.251E+01 -.375E+02 -.814E-02 -.132E-03 0.438E-02 0.430E+02 -.276E+01 -.266E+02 -.485E+02 -.658E-01 0.271E+02 0.562E+01 0.279E+01 -.533E+00 0.172E-02 -.962E-04 0.134E-02 -.489E+02 -.372E+02 0.233E+02 0.524E+02 0.416E+02 -.251E+02 -.369E+01 -.440E+01 0.174E+01 0.238E-02 0.312E-04 -.134E-02 ----------------------------------------------------------------------------------------------- 0.300E+02 -.639E+02 0.239E+02 -.654E-12 -.817E-12 -.121E-12 -.301E+02 0.639E+02 -.240E+02 0.111E+00 -.164E-01 0.526E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.42271 5.12194 7.33635 -0.187203 -0.027279 0.237412 2.23096 6.04888 7.81155 0.023620 -0.188837 0.090262 2.60919 5.73250 1.13232 0.046030 0.101735 0.354360 2.39473 4.27805 5.11486 -0.000579 0.261529 0.088633 3.51646 4.04063 6.14238 0.017770 0.229355 -0.333611 4.05201 1.59038 6.20879 0.375016 -0.264621 0.070630 0.64885 2.75191 6.74436 -0.157380 0.001451 -0.184348 1.16556 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5.96710 5.69693 -0.386317 -0.026812 0.241658 -0.01269 8.38829 5.38440 0.229275 -0.080150 -0.025303 0.06142 7.42545 3.36561 -0.080662 0.121819 0.114490 6.43410 8.71312 5.26007 -0.054142 -0.131122 -0.038396 6.35793 8.06411 3.13011 -0.157224 0.064709 0.028445 7.92705 0.39533 1.33379 -0.074316 -0.154719 0.007876 6.79519 1.83934 2.60125 0.055706 -0.241357 0.184717 0.99498 0.67581 3.23379 0.246064 -0.017681 -0.333748 8.42166 1.55784 4.57680 -0.150333 -0.044305 0.076625 2.66846 6.54605 0.03194 -0.142266 -0.105016 0.128875 3.49058 2.75727 6.69291 -0.144066 -0.228763 0.215297 1.26674 5.55726 7.90161 0.077099 -0.035922 -0.000302 8.71036 2.15063 1.99578 -0.246301 -0.052763 -0.077012 ----------------------------------------------------------------------------------- total drift: -0.001948 0.002772 0.007639 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -318.5663986764 eV energy without entropy= -318.5787073137 energy(sigma->0) = -318.57050156 d Force = 0.1673566E+00[ 0.398E-01, 0.295E+00] d Energy = 0.1664304E+00 0.926E-03 d Force = 0.6708313E+02[ 0.661E+02, 0.680E+02] d Ewald = 0.6708842E+02-0.529E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.166430 1 .order -0.167357 -0.294888 -0.039826 (g-gl).g = 0.428E+00 g.g = 0.435E+00 gl.gl = 0.568E+00 g(Force) = 0.435E+00 g(Stress)= 0.000E+00 ortho = 0.188E-02 gamma = 0.75377 trial = 0.67532 opt step = 0.78350 (harmonic = 0.78076) maximal distance =0.04962873 next E = -318.569585 (d E = -0.16962) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.8385089E-02 (-0.6081478E+00) number of electron 338.0000010 magnetization augmentation part 48.4017741 magnetization free energy = -0.318558021399E+03 energy without entropy= -0.318570459299E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 2) --------------------------------------- eigenvalue-minimisations : 3855 total energy-change (2. order) :-0.1116692E-01 (-0.1361240E-01) number of electron 338.0000010 magnetization augmentation part 48.4038273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8990 0.8990 free energy = -0.318569188317E+03 energy without entropy= -0.318581735280E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 3) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.5064820E-05 (-0.2083445E-03) number of electron 338.0000010 magnetization augmentation part 48.4025403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5316 1.0415 2.0218 free energy = -0.318569193382E+03 energy without entropy= -0.318581772963E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 4) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) :-0.2327266E-03 (-0.1966724E-03) number of electron 338.0000010 magnetization augmentation part 48.4019158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2943 2.3212 0.9181 0.6437 free energy = -0.318569426108E+03 energy without entropy= -0.318582051505E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 5) --------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) : 0.2459396E-04 (-0.3286576E-04) number of electron 338.0000010 magnetization augmentation part 48.4019882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2802 2.4450 0.9000 0.8878 0.8878 free energy = -0.318569401515E+03 energy without entropy= -0.318582049477E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 6) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) : 0.3087970E-04 (-0.1922379E-04) number of electron 338.0000010 magnetization augmentation part 48.4020841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2863 2.4663 1.0127 1.0127 0.9698 0.9698 free energy = -0.318569370635E+03 energy without entropy= -0.318582035468E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 7) --------------------------------------- eigenvalue-minimisations : 2811 total energy-change (2. order) : 0.1607987E-07 (-0.3493995E-05) number of electron 338.0000010 magnetization augmentation part 48.4020841 magnetization free energy = -0.318569370619E+03 energy without entropy= -0.318582047638E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.3902 2 -57.5865 3 -60.4474 4 -58.7141 5 -58.5095 6 -60.7507 7 -59.1276 8 -58.9998 9 -59.0276 10 -59.0381 11 -59.2006 12 -58.9651 13 -58.9379 14 -59.1335 15 -58.6424 16 -58.7685 17 -57.8146 18 -58.4503 19 -81.3154 20 -81.3987 21 -81.0154 22 -81.4492 23 -81.2911 24 -81.1513 25 -81.6091 26 -81.6890 27 -81.5164 28 -81.6098 29 -81.3752 30 -81.2921 31 -81.7770 32 -82.2412 33 -81.9042 34 -81.7222 35 -81.5949 36 -82.0808 37 -81.5780 38 -81.7351 39 -81.9065 40 -82.1274 41 -81.6718 42 -81.8212 43 -81.6368 44 -81.7827 45 -82.0994 46 -82.0886 47 -81.6087 48 -81.6046 49 -81.7250 50 -81.7093 51 -81.0333 52 -81.0203 53 -81.5536 54 -81.6869 55 -77.2206 56 -77.6515 57 -38.2861 58 -38.0294 E-fermi : -2.2849 XC(G=0): -7.9258 alpha+bet : -5.8648 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3916 2.00000 2 -28.2403 2.00000 3 -28.1385 2.00000 4 -28.0537 2.00000 5 -27.9664 2.00000 6 -27.8350 2.00000 7 -27.7326 2.00000 8 -27.6297 2.00000 9 -27.5168 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6.20882 0.400845 -0.300736 0.085141 0.65265 2.75129 6.74394 -0.208121 -0.050964 -0.220335 1.16802 3.28676 5.27451 -0.593423 0.682713 0.101770 7.80097 3.56393 8.62056 -0.238390 0.201429 0.069230 8.23608 2.57233 7.45784 -0.171238 -0.297933 -0.139575 7.39777 6.17750 7.49122 -0.052083 -0.057041 0.058669 7.01952 4.90720 8.37806 -0.124537 0.179950 -0.062228 6.82053 6.43783 4.72779 -0.012450 0.135900 -0.055338 7.59969 5.82725 5.95982 0.113222 -0.172983 -0.272045 8.46141 8.34751 4.13250 0.041336 -0.192245 -0.183774 7.01275 7.91448 4.31464 0.140152 0.176388 -0.004956 8.02951 1.33469 2.31063 0.087279 -0.339910 0.136806 8.71170 0.70697 3.54846 -0.538108 0.012773 -0.407166 3.72887 4.36060 8.42263 -0.001114 0.061102 0.197250 4.37777 6.05956 7.12623 -0.010165 0.059031 -0.310772 2.09902 7.16408 7.05040 0.181289 -0.003513 0.047512 1.97685 4.54616 0.92708 0.059166 0.472695 0.474602 1.92453 6.38784 2.10195 0.081447 0.069636 0.145398 3.85402 5.48278 1.61181 -0.176921 0.190596 0.141519 2.84960 3.98991 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-0.352333 0.122495 0.055522 7.31751 4.49289 5.84683 -0.019679 0.214205 0.045029 -0.10876 5.96789 5.69583 -0.487088 -0.038566 0.275512 -0.01091 8.38658 5.38087 0.229125 -0.084213 -0.025264 0.06178 7.42672 3.36082 -0.074435 0.092295 0.100866 6.43582 8.71315 5.25984 -0.037973 -0.157560 -0.065768 6.35704 8.06580 3.12864 -0.161939 0.052346 0.035202 7.92259 0.39044 1.33206 -0.077539 -0.158834 0.006525 6.79259 1.83461 2.60277 0.091570 -0.244973 0.155438 0.99405 0.67738 3.23480 0.360614 -0.019900 -0.361164 8.41879 1.55668 4.57418 -0.130221 -0.035686 0.096547 2.66658 6.54974 0.03537 -0.151143 -0.111743 0.117340 3.49374 2.75638 6.69394 -0.153001 -0.234447 0.244662 1.26440 5.55955 7.90618 0.087188 -0.042258 -0.001333 8.70609 2.14626 1.98743 -0.236788 -0.031485 -0.072837 ----------------------------------------------------------------------------------- total drift: 0.001133 -0.000094 0.005194 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -318.5693706187 eV energy without entropy= -318.5820476377 energy(sigma->0) = -318.57359629 d Force = 0.3087200E-02[-0.205E-03, 0.638E-02] d Energy = 0.2971942E-02 0.115E-03 d Force = 0.1056707E+02[ 0.105E+02, 0.106E+02] d Ewald = 0.1056710E+02-0.241E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3437680E+00 (-0.2377454E+02) number of electron 337.9999987 magnetization augmentation part 48.3919894 magnetization free energy = -0.318225602587E+03 energy without entropy= -0.318238332145E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 2) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) :-0.4918803E+00 (-0.5825012E+00) number of electron 337.9999988 magnetization augmentation part 48.4326538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8622 0.8622 free energy = -0.318717482908E+03 energy without entropy= -0.318730389016E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 3) --------------------------------------- eigenvalue-minimisations : 3891 total energy-change (2. order) : 0.6220738E-02 (-0.9456972E-02) number of electron 337.9999988 magnetization augmentation part 48.3979410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4546 1.0192 1.8900 free energy = -0.318711262170E+03 energy without entropy= -0.318724114821E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 4) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) :-0.7366005E-02 (-0.7660767E-02) number of electron 337.9999988 magnetization augmentation part 48.3822631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2838 2.2758 0.8501 0.7257 free energy = -0.318718628176E+03 energy without entropy= -0.318731392513E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 5) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) :-0.1566234E-03 (-0.1333048E-02) number of electron 337.9999988 magnetization augmentation part 48.3846222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3065 2.4487 0.9452 0.9452 0.8869 free energy = -0.318718784799E+03 energy without entropy= -0.318731578932E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 6) --------------------------------------- eigenvalue-minimisations : 3891 total energy-change (2. order) : 0.1008704E-02 (-0.7150143E-03) number of electron 337.9999988 magnetization augmentation part 48.3856282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2909 2.4438 1.0311 1.0311 0.9743 0.9743 free energy = -0.318717776095E+03 energy without entropy= -0.318730617171E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 7) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) :-0.1705763E-04 (-0.1291522E-03) number of electron 337.9999988 magnetization augmentation part 48.3889616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2731 2.4584 1.0380 1.0380 1.1489 1.1489 0.8062 free energy = -0.318717793153E+03 energy without entropy= -0.318730649019E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 8) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.1623693E-04 (-0.1010155E-04) number of electron 337.9999988 magnetization augmentation part 48.3883641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3255 2.4912 1.7929 1.0396 1.0396 1.0136 0.9508 0.9508 free energy = -0.318717776916E+03 energy without entropy= -0.318730637455E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 9) --------------------------------------- eigenvalue-minimisations : 2550 total energy-change (2. order) : 0.1886045E-05 (-0.2451979E-05) number of electron 337.9999988 magnetization augmentation part 48.3883641 magnetization free energy = -0.318717775030E+03 energy without entropy= -0.318730645126E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4113 2 -57.6004 3 -60.4488 4 -58.7336 5 -58.5126 6 -60.7043 7 -59.1199 8 -58.9855 9 -59.0344 10 -59.0552 11 -59.1812 12 -58.9993 13 -58.9298 14 -59.1322 15 -58.6704 16 -58.7783 17 -57.8266 18 -58.4394 19 -81.3185 20 -81.3272 21 -80.9873 22 -81.3755 23 -81.4101 24 -81.2119 25 -81.4660 26 -81.8592 27 -81.5838 28 -81.6028 29 -81.2611 30 -81.3619 31 -81.6892 32 -82.2296 33 -81.6173 34 -81.8308 35 -81.6698 36 -82.0238 37 -81.6271 38 -81.7807 39 -81.9010 40 -82.1184 41 -81.7346 42 -81.8680 43 -81.6804 44 -81.7352 45 -82.1808 46 -82.0874 47 -81.4997 48 -81.7905 49 -81.7171 50 -81.7059 51 -81.0861 52 -80.9577 53 -81.4769 54 -81.6346 55 -77.1866 56 -77.4735 57 -38.3344 58 -38.0442 E-fermi : -2.3140 XC(G=0): -7.9272 alpha+bet : -5.8648 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3851 2.00000 2 -28.1861 2.00000 3 -28.1100 2.00000 4 -28.0690 2.00000 5 -27.9884 2.00000 6 -27.8050 2.00000 7 -27.7323 2.00000 8 -27.6138 2.00000 9 -27.4958 2.00000 10 -27.3376 2.00000 11 -27.2670 2.00000 12 -27.1824 2.00000 13 -27.0447 2.00000 14 -26.9491 2.00000 15 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-11781.04825 -8799.36452 -3609.88517 -295.53203 -335.18749 313.69941 n-local -1554.74741 -1552.00861 -1551.02303 -1.71083 2.62582 1.95151 augment 645.31156 649.09766 648.37974 1.88447 -7.55997 -2.17067 Kinetic 7262.30449 7255.88942 7257.04122 18.56145 -48.70093 -13.68845 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2951778 -27.3247500 -27.6866063 3.8831377 2.3239666 -0.2493585 in kB -24.4993479 -59.2676422 -60.0525119 8.4225625 5.0407056 -0.5408610 external PRESSURE = -47.9398340 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 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0.258E+01 -.370E+02 0.341E-02 0.956E-02 0.355E-02 0.429E+02 -.235E+01 -.267E+02 -.486E+02 -.505E+00 0.273E+02 0.570E+01 0.273E+01 -.555E+00 -.102E-02 0.351E-03 0.627E-03 -.481E+02 -.374E+02 0.226E+02 0.515E+02 0.418E+02 -.246E+02 -.356E+01 -.445E+01 0.196E+01 -.122E-02 0.668E-03 -.775E-03 ----------------------------------------------------------------------------------------------- 0.279E+02 -.598E+02 0.257E+02 0.355E-12 0.462E-12 0.199E-12 -.278E+02 0.597E+02 -.258E+02 -.488E-01 0.612E-01 0.390E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.41201 5.12894 7.36353 0.252088 -0.079219 0.166581 2.22251 6.04865 7.84014 0.164499 0.156170 0.168005 2.59796 5.77660 1.17356 0.013273 -0.318456 -0.125077 2.39099 4.26955 5.12718 0.055674 -0.266837 -0.220164 3.51159 4.04846 6.15745 -0.026418 -0.310211 -0.117100 4.08011 1.57642 6.21187 -0.107143 -0.068080 -0.013661 0.66651 2.74620 6.73425 -0.149745 -0.351168 0.038278 1.16160 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4.26581 5.52714 -0.012581 -0.150063 -0.057527 4.77925 1.75331 5.07691 0.138003 0.131976 0.043710 3.15461 0.62190 5.96854 0.343648 -0.011643 -0.034128 4.86029 1.07704 7.19445 0.272162 0.157930 -0.030429 1.11397 1.46986 6.78704 0.243238 0.453699 -0.004994 1.36046 3.50923 7.64079 -0.092734 -0.115577 0.078880 1.72033 2.19057 4.68354 -0.315254 0.302614 0.239602 0.17736 3.76949 4.46960 0.314476 0.036486 0.018422 6.88628 2.81721 0.25071 -0.204870 0.184308 0.028500 8.83052 3.78963 0.43234 -0.035662 0.031743 -0.036179 8.43416 1.41782 8.16219 -0.094803 -0.121827 0.199140 7.21587 2.32179 6.61886 0.164380 0.065748 0.053491 6.42038 7.10160 7.68729 0.178449 0.064516 -0.054579 -0.49847 6.71455 7.96897 0.135245 0.103562 0.198287 6.80842 5.42797 0.58028 -0.030007 -0.120784 -0.047466 5.87920 4.41834 7.86091 -0.095031 0.014896 0.005198 7.18451 5.63275 3.67123 -0.095097 0.187161 0.036282 5.48776 6.35510 4.88357 -0.224919 0.021056 -0.054339 7.29477 4.51121 5.84597 -0.113564 -0.301870 -0.030519 -0.12971 5.97094 5.69905 -0.202021 -0.057649 0.183910 0.00656 8.37437 5.36062 0.099442 -0.054845 -0.248391 0.06130 7.43680 3.33790 0.126875 -0.364015 -0.213432 6.44401 8.70798 5.25635 0.079697 -0.140441 -0.117832 6.34668 8.07687 3.12174 -0.079020 0.004375 0.098945 7.89547 0.35824 1.32280 -0.055862 -0.220879 0.020806 6.78142 1.80035 2.61632 0.210104 -0.252624 -0.004456 1.00103 0.68536 3.22823 -0.031192 -0.104018 -0.420729 8.39864 1.54908 4.56302 -0.021129 -0.200661 -0.181047 2.65117 6.56622 0.05815 -0.144387 -0.051050 0.048902 3.50597 2.74361 6.70783 -0.054840 0.049266 0.020157 1.25450 5.57070 7.93124 0.025037 -0.129293 -0.015841 8.67463 2.12123 1.93912 -0.182757 -0.039473 0.008273 ----------------------------------------------------------------------------------- total drift: -0.000153 -0.000171 0.004648 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -318.7177750296 eV energy without entropy= -318.7306451264 energy(sigma->0) = -318.72206506 d Force = 0.1491529E+00[ 0.415E-01, 0.257E+00] d Energy = 0.1484044E+00 0.748E-03 d Force = 0.8728207E+02[ 0.856E+02, 0.890E+02] d Ewald = 0.8728336E+02-0.129E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.148404 1 .order -0.149153 -0.256808 -0.041497 (g-gl).g = 0.371E+00 g.g = 0.370E+00 gl.gl = 0.435E+00 g(Force) = 0.370E+00 g(Stress)= 0.000E+00 ortho =-0.190E-02 gamma = 0.85279 trial = 0.69696 opt step = 0.83472 (harmonic = 0.83128) maximal distance =0.05078940 next E = -318.721871 (d E = -0.15250) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1374876E-01 (-0.9299599E+00) number of electron 338.0000001 magnetization augmentation part 48.3853602 magnetization free energy = -0.318704028152E+03 energy without entropy= -0.318716947953E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.1740433E-01 (-0.2109010E-01) number of electron 338.0000001 magnetization augmentation part 48.3881747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8988 0.8988 free energy = -0.318721432486E+03 energy without entropy= -0.318734400746E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 3) --------------------------------------- eigenvalue-minimisations : 3873 total energy-change (2. order) : 0.6754711E-04 (-0.3375246E-03) number of electron 338.0000001 magnetization augmentation part 48.3863525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5210 1.0440 1.9979 free energy = -0.318721364939E+03 energy without entropy= -0.318734317968E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 4) --------------------------------------- eigenvalue-minimisations : 3702 total energy-change (2. order) :-0.4480478E-03 (-0.3128898E-03) number of electron 338.0000001 magnetization augmentation part 48.3853215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2911 2.3128 0.9171 0.6434 free energy = -0.318721812987E+03 energy without entropy= -0.318734748202E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 5) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) : 0.1881674E-04 (-0.5572150E-04) number of electron 338.0000001 magnetization augmentation part 48.3855391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 2.4388 0.9007 0.8827 0.8827 free energy = -0.318721794170E+03 energy without entropy= -0.318734739877E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 6) --------------------------------------- eigenvalue-minimisations : 3693 total energy-change (2. order) : 0.4995485E-04 (-0.2936931E-04) number of electron 338.0000001 magnetization augmentation part 48.3856274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2753 2.4467 0.9910 0.9910 0.9740 0.9740 free energy = -0.318721744215E+03 energy without entropy= -0.318734701011E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 7) --------------------------------------- eigenvalue-minimisations : 3621 total energy-change (2. order) :-0.2518718E-06 (-0.6577961E-05) number of electron 338.0000001 magnetization augmentation part 48.3856274 magnetization free energy = -0.318721744467E+03 energy without entropy= -0.318734707060E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the 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116.51159 -146.80177 E(xc) -1776.15476 -1776.23497 -1776.42855 -0.33144 0.84379 -0.20417 Local -11747.45420 -8800.01073 -3609.58858 -294.39993 -343.74576 322.13512 n-local -1554.67985 -1551.95241 -1550.93233 -1.70474 2.66545 1.94021 augment 645.29432 649.10159 648.34707 1.88055 -7.55139 -2.14537 Kinetic 7262.14247 7256.10684 7256.45513 18.64556 -48.66093 -13.46263 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3295403 -27.4139173 -27.9889652 3.8924286 2.2609333 -0.1716327 in kB -24.5738804 -59.4610470 -60.7083312 8.4427146 4.9039858 -0.3722730 external PRESSURE = -48.2477528 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -318.7217444672 eV energy without entropy= -318.7347070599 energy(sigma->0) = -318.72606533 d Force = 0.4138817E-02[ 0.748E-04, 0.820E-02] d Energy = 0.3969438E-02 0.169E-03 d Force = 0.1685360E+02[ 0.168E+02, 0.169E+02] d Ewald = 0.1685361E+02-0.172E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4516817E+00 (-0.2676610E+02) number of electron 337.9999995 magnetization augmentation part 48.3961165 magnetization free energy = -0.318270062523E+03 energy without entropy= -0.318282297275E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.5851568E+00 (-0.6742751E+00) number of electron 337.9999995 magnetization augmentation part 48.4478407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8442 0.8442 free energy = -0.318855219291E+03 energy without entropy= -0.318867560775E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 3) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.9901935E-02 (-0.1063209E-01) number of electron 337.9999995 magnetization augmentation part 48.4119434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 1.0027 1.9300 free energy = -0.318845317356E+03 energy without entropy= -0.318857585773E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 4) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) :-0.7356069E-02 (-0.1011761E-01) number of electron 337.9999995 magnetization augmentation part 48.3917426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2637 2.2622 0.8637 0.6651 free energy = -0.318852673425E+03 energy without entropy= -0.318864828868E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 5) --------------------------------------- eigenvalue-minimisations : 3675 total energy-change (2. order) :-0.7877560E-04 (-0.1951456E-02) number of electron 337.9999995 magnetization augmentation part 48.3954161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2980 2.4336 0.8888 0.9347 0.9347 free energy = -0.318852752200E+03 energy without entropy= -0.318864900396E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 6) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) : 0.1659522E-02 (-0.9789083E-03) number of electron 337.9999995 magnetization augmentation part 48.3956650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2812 2.4361 1.0402 1.0402 0.9448 0.9448 free energy = -0.318851092678E+03 energy without entropy= -0.318863251228E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 7) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.4300146E-04 (-0.2085091E-03) number of electron 337.9999995 magnetization augmentation part 48.4008807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2487 2.4432 0.9883 0.9883 1.1314 1.1314 0.8094 free energy = -0.318851049677E+03 energy without entropy= -0.318863205686E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 8) --------------------------------------- eigenvalue-minimisations : 3891 total energy-change (2. order) : 0.3893403E-04 (-0.1580950E-04) number of electron 337.9999995 magnetization augmentation part 48.3996596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3063 2.4492 1.7931 1.0425 1.0425 1.0051 0.9057 0.9057 free energy = -0.318851010743E+03 energy without entropy= -0.318863155484E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 9) --------------------------------------- eigenvalue-minimisations : 3639 total energy-change (2. order) : 0.1079462E-04 (-0.5745186E-05) number of electron 337.9999995 magnetization augmentation part 48.4003653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3210 2.5679 2.0408 1.0179 1.0179 1.2212 0.8580 0.8580 0.9861 free energy = -0.318850999948E+03 energy without entropy= -0.318863133188E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 10) 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0.026633 -0.006966 0.085573 7.86298 0.31371 1.31313 -0.017629 -0.170325 0.133832 6.77697 1.75279 2.63030 -0.175247 -0.068942 -0.069863 1.00510 0.69007 3.20560 -0.390490 -0.069810 -0.384920 8.37591 1.53234 4.54221 0.104343 0.033623 -0.147358 2.62871 6.58345 0.08520 0.023378 0.043186 0.229935 3.51853 2.73265 6.72280 0.072938 -0.073839 -0.134858 1.24377 5.57817 7.95888 0.247834 -0.050357 -0.052889 8.63299 2.09142 1.88548 -0.154391 -0.114608 0.102917 ----------------------------------------------------------------------------------- total drift: 0.000020 -0.007325 -0.005800 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -318.8509954749 eV energy without entropy= -318.8631192838 energy(sigma->0) = -318.85503674 d Force = 0.1301454E+00[ 0.129E-01, 0.247E+00] d Energy = 0.1292510E+00 0.894E-03 d Force = 0.6763570E+02[ 0.657E+02, 0.696E+02] d Ewald = 0.6763263E+02 0.308E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.129251 1 .order -0.130145 -0.247434 -0.012857 (g-gl).g = 0.332E+00 g.g = 0.341E+00 gl.gl = 0.370E+00 g(Force) = 0.341E+00 g(Stress)= 0.000E+00 ortho = 0.543E-03 gamma = 0.89607 trial = 0.72451 opt step = 0.76520 (harmonic = 0.76422) maximal distance =0.05783990 next E = -318.851356 (d E = -0.12961) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1293843E-02 (-0.8450175E-01) number of electron 337.9999995 magnetization augmentation part 48.4002213 magnetization free energy = -0.318849706105E+03 energy without entropy= -0.318861807351E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 2) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) :-0.1611886E-02 (-0.1893510E-02) number of electron 337.9999995 magnetization augmentation part 48.4008756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8941 0.8941 free energy = -0.318851317991E+03 energy without entropy= -0.318863424216E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 3) --------------------------------------- eigenvalue-minimisations : 3753 total energy-change (2. order) : 0.6862818E-05 (-0.2742801E-04) number of electron 337.9999995 magnetization augmentation part 48.4008000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5595 1.0253 2.0937 free energy = -0.318851311128E+03 energy without entropy= -0.318863412886E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 4) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.3693214E-04 (-0.3006582E-04) number of electron 337.9999995 magnetization augmentation part 48.4006411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 2.3201 0.9383 0.5631 free energy = -0.318851348061E+03 energy without entropy= -0.318863442583E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 5) --------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1592631E-05 (-0.6470067E-05) number of electron 337.9999995 magnetization augmentation part 48.4006411 magnetization free energy = -0.318851346468E+03 energy without entropy= -0.318863440790E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.3937 2 -57.5441 3 -60.4301 4 -58.6649 5 -58.4495 6 -60.7231 7 -59.0881 8 -58.9829 9 -59.0275 10 -59.0370 11 -59.1587 12 -59.0085 13 -58.9180 14 -59.1168 15 -58.6747 16 -58.8033 17 -57.8527 18 -58.4739 19 -81.3999 20 -81.3614 21 -80.9468 22 -81.6030 23 -81.1517 24 -81.1738 25 -81.4147 26 -81.7815 27 -81.5757 28 -81.5842 29 -81.3995 30 -81.3906 31 -81.8469 32 -82.1071 33 -81.6875 34 -81.9504 35 -81.6869 36 -82.0619 37 -81.5717 38 -81.9214 39 -81.9512 40 -82.0234 41 -81.7608 42 -81.8618 43 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-.746E-12 -.102E-11 -.249E+02 0.559E+02 -.292E+02 0.232E-02 -.548E-01 0.896E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.41262 5.13242 7.39772 -0.246512 -0.136112 -0.344260 2.22125 6.05559 7.87605 -0.187850 -0.116037 -0.025852 2.58727 5.80649 1.20869 0.024066 0.514498 0.447476 2.38985 4.24867 5.12969 0.013908 -0.015311 -0.182445 3.50553 4.04250 6.16772 -0.079643 -0.401407 0.184445 4.10303 1.55976 6.21417 0.032663 0.412081 0.017812 0.67775 2.72509 6.72615 -0.080347 0.290843 0.105268 1.15728 3.26729 5.25481 0.375970 -0.114027 0.243243 7.82205 3.57336 8.59560 0.146176 -0.123287 -0.231539 8.26811 2.55626 7.43931 0.267138 0.168657 0.286517 7.37842 6.18083 7.48446 0.272474 0.164241 -0.111193 7.02569 4.91092 8.35835 0.020078 -0.068120 -0.045416 6.81117 6.45699 4.70171 -0.197008 -0.031354 0.053587 7.56563 5.84602 5.94339 -0.326332 -0.137562 0.162915 8.47215 8.34246 4.09074 0.270053 -0.294930 -0.320623 7.02359 7.92504 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1.53149 4.54116 0.110386 0.048914 -0.142288 2.62762 6.58424 0.08647 0.033324 0.049123 0.239446 3.51910 2.73218 6.72349 0.079104 -0.083892 -0.141465 1.24327 5.57847 7.96016 0.260533 -0.045293 -0.055108 8.63100 2.09002 1.88300 -0.153490 -0.118728 0.107916 ----------------------------------------------------------------------------------- total drift: 0.000741 -0.004244 -0.005336 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -318.8513464680 eV energy without entropy= -318.8634407898 energy(sigma->0) = -318.85537791 d Force = 0.3595715E-03[-0.293E-05, 0.722E-03] d Energy = 0.3509931E-03 0.858E-05 d Force = 0.3681265E+01[ 0.368E+01, 0.369E+01] d Ewald = 0.3681264E+01 0.164E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3209894E+00 (-0.2112745E+02) number of electron 338.0000013 magnetization augmentation part 48.3963574 magnetization free energy = -0.318530358640E+03 energy without entropy= -0.318542489271E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.4312360E+00 (-0.5153268E+00) number of electron 338.0000013 magnetization augmentation part 48.4320696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8479 0.8479 free energy = -0.318961594663E+03 energy without entropy= -0.318973784939E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 3) --------------------------------------- eigenvalue-minimisations : 3891 total energy-change (2. order) : 0.4266235E-02 (-0.8392618E-02) number of electron 338.0000013 magnetization augmentation part 48.4011007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4571 1.0234 1.8908 free energy = -0.318957328428E+03 energy without entropy= -0.318969612353E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 4) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) :-0.6550359E-02 (-0.8063135E-02) number of electron 338.0000013 magnetization augmentation part 48.3866994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2728 2.2677 0.8551 0.6955 free energy = -0.318963878787E+03 energy without entropy= -0.318976297708E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 5) --------------------------------------- eigenvalue-minimisations : 3639 total energy-change (2. order) : 0.3405176E-03 (-0.1244894E-02) number of electron 338.0000013 magnetization augmentation part 48.3882650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3135 2.4570 0.9548 0.9548 0.8872 free energy = -0.318963538270E+03 energy without entropy= -0.318975962419E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 6) --------------------------------------- eigenvalue-minimisations : 3882 total energy-change (2. order) : 0.1147783E-02 (-0.8012407E-03) number of electron 338.0000013 magnetization augmentation part 48.3893207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2991 2.4429 1.0552 1.0552 0.9712 0.9712 free energy = -0.318962390486E+03 energy without entropy= -0.318974805711E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 7) --------------------------------------- eigenvalue-minimisations : 3855 total energy-change (2. order) :-0.2561699E-04 (-0.1271858E-03) number of electron 338.0000013 magnetization augmentation part 48.3924126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2850 2.4777 1.0184 1.0184 1.1833 1.1833 0.8286 free energy = -0.318962416103E+03 energy without entropy= -0.318974817477E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 8) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) : 0.1384308E-04 (-0.7811933E-05) number of electron 338.0000013 magnetization augmentation part 48.3919147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3164 2.4872 1.7024 1.0314 1.0314 1.0002 0.9809 0.9809 free energy = -0.318962402260E+03 energy without entropy= -0.318974806822E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 9) --------------------------------------- eigenvalue-minimisations : 2487 total energy-change (2. order) : 0.4564343E-05 (-0.1752481E-05) number of electron 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0.107E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.40590 5.12944 7.40830 -0.267400 -0.194723 0.016852 2.21470 6.05704 7.89918 0.157350 0.075775 -0.180372 2.58123 5.84213 1.24612 0.189682 0.018405 0.330535 2.38997 4.23278 5.12345 0.053005 0.399679 0.275818 3.49861 4.02248 6.18060 0.184159 0.091258 -0.145416 4.11798 1.56347 6.21611 0.333571 0.075818 0.015128 0.68149 2.71979 6.72508 0.209117 0.075482 -0.027776 1.16821 3.24984 5.25026 -0.374804 0.561897 0.133516 7.83591 3.57643 8.58269 -0.071681 -0.163517 -0.065971 8.29079 2.55502 7.43678 -0.489500 -0.265884 0.031752 7.38093 6.18889 7.47655 -0.069119 0.060086 0.148020 7.03014 4.91118 8.34771 -0.046333 0.007266 0.061002 6.79519 6.46457 4.69517 -0.023132 -0.059458 0.171244 7.54509 5.85125 5.94169 0.178654 -0.312795 -0.012444 8.48376 8.33709 4.07217 -0.229023 -0.273054 -0.187097 7.02266 7.92314 4.27303 0.040777 0.097528 0.219242 7.98771 1.24776 2.25543 -0.068699 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0.132784 0.093462 8.43858 1.41119 8.18625 0.174462 0.129602 -0.229517 7.27618 2.30172 6.57985 0.151927 0.097119 0.164877 6.41544 7.10517 7.70214 0.031335 0.128500 -0.070248 -0.50214 6.72323 7.96573 -0.028854 0.029510 -0.007010 6.84136 5.41813 0.56743 -0.070063 -0.046426 -0.033079 5.87234 4.42602 7.86099 0.134129 0.000281 0.079957 7.16228 5.64352 3.66366 -0.211321 0.081793 -0.049090 5.46081 6.40231 4.87165 -0.237416 -0.112647 -0.106505 7.24011 4.51588 5.83766 0.044989 0.245026 -0.065929 -0.16493 5.97189 5.71333 -0.067777 -0.092910 -0.106263 0.04908 8.34958 5.29939 0.164744 0.070498 0.073715 0.05985 7.42890 3.28126 -0.166218 -0.163833 -0.013835 6.46547 8.69592 5.24757 0.049709 0.171762 0.101166 6.32363 8.09771 3.11863 -0.028886 -0.027172 -0.046493 7.83871 0.27441 1.31118 -0.018817 -0.156323 -0.005342 6.76799 1.71507 2.63767 -0.316739 0.045644 -0.182317 0.99309 0.69045 3.17344 0.223710 0.028165 -0.366417 8.36341 1.52075 4.52090 0.271398 0.088038 -0.121921 2.61291 6.59741 0.11338 0.048566 0.070188 -0.012465 3.53020 2.72231 6.72849 -0.020257 -0.044500 0.000087 1.24530 5.58118 7.97678 -0.019824 -0.126167 -0.008315 8.59659 2.06547 1.85074 0.002472 0.076895 -0.031579 ----------------------------------------------------------------------------------- total drift: -0.003821 0.001017 0.001756 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -318.9623976959 eV energy without entropy= -318.9748102379 energy(sigma->0) = -318.96653521 d Force = 0.1116687E+00[ 0.192E-01, 0.204E+00] d Energy = 0.1110512E+00 0.618E-03 d Force = 0.9028614E+02[ 0.886E+02, 0.919E+02] d Ewald = 0.9028325E+02 0.289E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.111051 1 .order -0.111669 -0.204090 -0.019248 (g-gl).g = 0.276E+00 g.g = 0.279E+00 gl.gl = 0.341E+00 g(Force) = 0.279E+00 g(Stress)= 0.000E+00 ortho =-0.720E-04 gamma = 0.80929 trial = 0.73265 opt step = 0.81067 (harmonic = 0.80894) maximal distance =0.05944811 next E = -318.963422 (d E = -0.11208) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3491405E-02 (-0.2398410E+00) number of electron 338.0000012 magnetization augmentation part 48.3909493 magnetization free energy = -0.318958910855E+03 energy without entropy= -0.318971363916E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.4327854E-02 (-0.5280168E-02) number of electron 338.0000012 magnetization augmentation part 48.3920739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8918 0.8918 free energy = -0.318963238709E+03 energy without entropy= -0.318975714882E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 3) --------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) :-0.1462242E-04 (-0.8435683E-04) number of electron 338.0000012 magnetization augmentation part 48.3912919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5346 1.0448 2.0244 free energy = -0.318963253332E+03 energy without entropy= -0.318975754593E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 4) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) :-0.1001288E-03 (-0.8904119E-04) number of electron 338.0000012 magnetization augmentation part 48.3908187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 2.3214 0.9217 0.6203 free energy = -0.318963353460E+03 energy without entropy= -0.318975887721E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 5) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) : 0.1084614E-04 (-0.1474458E-04) number of electron 338.0000012 magnetization augmentation part 48.3908740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2678 2.4381 0.9017 0.8657 0.8657 free energy = -0.318963342614E+03 energy without entropy= -0.318975880536E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 6) --------------------------------------- eigenvalue-minimisations : 3405 total energy-change (2. order) : 0.1526727E-04 (-0.8361403E-05) number of electron 338.0000012 magnetization augmentation part 48.3909603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2801 2.4474 1.0055 1.0055 0.9710 0.9710 free energy = -0.318963327347E+03 energy without entropy= -0.318975866057E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 7) --------------------------------------- eigenvalue-minimisations : 2379 total energy-change (2. order) : 0.2989545E-06 (-0.1768125E-05) number of electron 338.0000012 magnetization augmentation part 48.3909603 magnetization free energy = -0.318963327048E+03 energy without entropy= -0.318975866014E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4107 2 -57.5722 3 -60.4328 4 -58.6841 5 -58.4875 6 -60.7580 7 -59.1577 8 -59.0199 9 -59.0750 10 -59.0748 11 -59.1687 12 -59.0034 13 -58.9182 14 -59.0922 15 -58.6358 16 -58.7480 17 -57.7994 18 -58.4185 19 -81.3323 20 -81.3971 21 -80.9247 22 -81.4994 23 -81.2788 24 -81.0931 25 -81.5405 26 -81.6835 27 -81.4727 28 -81.5924 29 -81.4265 30 -81.3407 31 -81.8518 32 -82.2249 33 -81.9591 34 -81.7750 35 -81.6451 36 -82.1050 37 -81.5798 38 -81.7828 39 -81.9015 40 -82.0575 41 -81.7039 42 -81.8483 43 -81.6799 44 -81.7387 45 -82.0016 46 -82.0822 47 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-.285E+02 0.314E-01 -.118E-01 0.102E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.40518 5.12912 7.40942 -0.267692 -0.199735 0.054664 2.21400 6.05719 7.90164 0.194719 0.097459 -0.196450 2.58059 5.84593 1.25011 0.208082 -0.034079 0.318479 2.38998 4.23109 5.12278 0.056969 0.443850 0.324516 3.49787 4.02035 6.18197 0.212145 0.144769 -0.181272 4.11958 1.56386 6.21632 0.367640 0.038959 0.014818 0.68189 2.71922 6.72497 0.240454 0.052223 -0.043341 1.16937 3.24798 5.24978 -0.455633 0.637786 0.125512 7.83738 3.57675 8.58131 -0.095409 -0.167477 -0.048522 8.29320 2.55489 7.43651 -0.569981 -0.311287 0.007510 7.38120 6.18975 7.47571 -0.106085 0.049135 0.175238 7.03062 4.91121 8.34657 -0.053270 0.015779 0.072864 6.79349 6.46538 4.69447 -0.004787 -0.061900 0.183556 7.54290 5.85180 5.94151 0.229293 -0.330856 -0.030627 8.48499 8.33652 4.07019 -0.282019 -0.268611 -0.172797 7.02257 7.92294 4.27173 0.056304 0.127865 0.250743 7.98614 1.24547 2.25310 -0.072722 -0.311697 0.204267 8.71051 0.68731 3.48667 -0.414472 -0.090835 -0.283656 3.73602 4.39341 8.50925 -0.044441 0.057551 -0.025010 4.33539 6.07492 7.12728 0.090364 -0.125573 -0.063583 2.12579 7.16526 7.11055 -0.080535 -0.134338 0.039851 1.94557 4.65914 1.09516 0.018541 -0.047011 0.262238 1.92534 6.51984 2.21373 0.216436 0.172001 -0.005681 3.84083 5.61319 1.70666 -0.106725 0.092171 0.075570 2.92254 4.02278 3.88628 -0.179432 -0.107524 -0.078608 2.01983 5.54284 5.14975 0.222530 -0.163910 -0.022086 4.66492 4.27894 5.52847 -0.047154 -0.223552 0.232943 4.79438 1.75310 5.06559 0.088084 0.250130 0.066293 3.22522 0.58620 5.98260 0.087270 0.001017 0.095351 4.95127 1.09503 7.18059 -0.036094 0.153899 -0.147163 1.16649 1.46857 6.78751 0.115877 -0.134446 0.089572 1.37801 3.50634 7.61156 -0.049517 0.061100 0.191894 1.69641 2.17980 4.65564 0.144756 -0.643776 -0.276843 0.17273 3.77078 4.48354 0.207220 -0.084315 -0.083102 6.91739 2.82479 0.24291 -0.046658 0.362535 -0.091657 8.86964 3.80088 0.38950 -0.076722 0.132142 0.093932 8.43897 1.41055 8.18735 0.183040 0.157242 -0.255091 7.27796 2.30085 6.57753 0.201457 0.109923 0.213228 6.41526 7.10580 7.70270 0.035775 0.120951 -0.075531 -0.50246 6.72361 7.96584 -0.020959 0.033397 -0.015548 6.84244 5.41765 0.56716 -0.064387 -0.049800 -0.049251 5.87208 4.42628 7.86118 0.145133 0.002728 0.079698 7.16082 5.64460 3.66353 -0.210665 0.063598 -0.062576 5.45925 6.40412 4.87086 -0.246606 -0.116765 -0.104961 7.23768 4.51567 5.83706 0.054890 0.283256 -0.061812 -0.16547 5.97185 5.71379 -0.116832 -0.099466 -0.109195 0.05112 8.34867 5.29656 0.172084 0.070996 0.090369 0.05908 7.42860 3.27923 -0.148732 -0.190454 -0.036075 6.46632 8.69583 5.24758 0.058600 0.169289 0.092780 6.32272 8.09856 3.11873 -0.035407 -0.028988 -0.060348 7.83628 0.27045 1.31102 -0.018716 -0.155039 -0.020512 6.76704 1.71129 2.63839 -0.328691 0.055334 -0.194072 0.99179 0.69047 3.17015 0.296119 0.038868 -0.366606 8.36219 1.51960 4.51875 0.289503 0.092362 -0.120029 2.61135 6.59881 0.11625 0.049754 0.071661 -0.039172 3.53138 2.72126 6.72902 -0.030872 -0.041699 0.015612 1.24552 5.58147 7.97855 -0.050560 -0.134913 -0.003405 8.59292 2.06285 1.84730 0.018735 0.098071 -0.046913 ----------------------------------------------------------------------------------- total drift: -0.002671 -0.002816 0.001271 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -318.9633270480 eV energy without entropy= -318.9758660142 energy(sigma->0) = -318.96750670 d Force = 0.9969530E-03[-0.559E-04, 0.205E-02] d Energy = 0.9293521E-03 0.676E-04 d Force = 0.9421401E+01[ 0.940E+01, 0.944E+01] d Ewald = 0.9421398E+01 0.288E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3089861E+00 (-0.1994898E+02) number of electron 338.0000018 magnetization augmentation part 48.3851810 magnetization free energy = -0.318654341253E+03 energy without entropy= -0.318666524547E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.4104166E+00 (-0.4894913E+00) number of electron 338.0000017 magnetization augmentation part 48.4276932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8493 0.8493 free energy = -0.319064757818E+03 energy without entropy= -0.319076868251E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 3) --------------------------------------- eigenvalue-minimisations : 3891 total energy-change (2. order) : 0.3620345E-02 (-0.7606748E-02) number of electron 338.0000017 magnetization augmentation part 48.3966379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4610 1.0208 1.9012 free energy = -0.319061137473E+03 energy without entropy= -0.319073284287E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 4) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) :-0.6934069E-02 (-0.7294445E-02) number of electron 338.0000017 magnetization augmentation part 48.3798244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2732 2.2695 0.8578 0.6923 free energy = -0.319068071541E+03 energy without entropy= -0.319080231977E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 5) --------------------------------------- eigenvalue-minimisations : 3657 total energy-change (2. order) : 0.2086583E-03 (-0.1180072E-02) number of electron 338.0000017 magnetization augmentation part 48.3824793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3014 2.4506 0.9320 0.9320 0.8909 free energy = -0.319067862883E+03 energy without entropy= -0.319079996382E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 6) --------------------------------------- eigenvalue-minimisations : 3702 total energy-change (2. order) : 0.1029249E-02 (-0.6652479E-03) number of electron 338.0000017 magnetization augmentation part 48.3837144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 2.4481 1.0150 1.0150 0.9795 0.9795 free energy = -0.319066833633E+03 energy without entropy= -0.319078952517E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 7) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.1372001E-04 (-0.1251861E-03) number of electron 338.0000017 magnetization augmentation part 48.3870652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2666 2.4687 1.0212 1.0212 1.1403 1.1403 0.8077 free energy = -0.319066847353E+03 energy without entropy= -0.319078955128E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 8) --------------------------------------- eigenvalue-minimisations : 3693 total energy-change (2. order) : 0.6809852E-05 (-0.6114474E-05) number of electron 338.0000017 magnetization augmentation part 48.3870652 magnetization free energy = -0.319066840544E+03 energy without entropy= -0.319078946378E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.3867 2 -57.5688 3 -60.4334 4 -58.7095 5 -58.5180 6 -60.7484 7 -59.1499 8 -58.9952 9 -59.0680 10 -59.1138 11 -59.1462 12 -58.9789 13 -58.9116 14 -59.1110 15 -58.6660 16 -58.7536 17 -57.8056 18 -58.4165 19 -81.3092 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645.22038 649.57946 648.08804 1.66668 -7.29136 -1.73913 Kinetic 7260.54935 7259.76049 7250.62989 17.07327 -47.14996 -10.44422 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.0918769 -26.9501171 -31.2719154 3.2684677 2.2109410 -0.0859896 in kB -26.2273958 -58.4550598 -67.8290814 7.0893374 4.7955520 -0.1865123 external PRESSURE = -50.8371790 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 FORCES 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4.98172 1.10815 7.16725 0.197129 0.065192 0.161669 1.19429 1.46332 6.79124 -0.106113 0.140622 0.069503 1.37761 3.50297 7.60747 0.095200 0.200407 0.283293 1.68847 2.15747 4.63963 -0.035777 0.242161 0.171461 0.17780 3.77048 4.48002 0.076494 -0.019664 -0.056619 6.92040 2.84512 0.23900 -0.041515 0.100582 -0.017447 8.87909 3.81133 0.37992 -0.147651 0.031789 -0.015681 8.44792 1.41027 8.18843 0.119788 -0.028342 -0.174932 7.29894 2.29717 6.56515 -0.062078 0.023010 0.115718 6.41487 7.11479 7.70496 0.016362 0.085363 -0.101365 -0.50576 6.72785 7.96625 0.044243 0.066472 -0.054467 6.84926 5.41211 0.56340 -0.037648 -0.031633 -0.020954 5.87449 4.42852 7.86526 -0.024929 -0.038266 -0.031588 7.14223 5.65546 3.66049 -0.169400 -0.060072 -0.125837 5.43867 6.41538 4.86104 -0.031134 -0.105060 -0.050869 7.21941 4.52281 5.83023 0.064398 -0.005467 -0.049717 -0.17358 5.96838 5.71415 -0.147004 -0.139888 -0.172655 0.07325 8.34345 5.27617 0.004406 0.045655 -0.152018 0.04813 7.42014 3.26138 -0.062030 -0.417005 -0.199200 6.47511 8.70040 5.25058 0.144601 0.156609 0.003436 6.31414 8.10466 3.11763 0.032330 -0.055865 0.074909 7.81579 0.23308 1.30906 -0.014943 -0.115550 -0.072004 6.74897 1.68204 2.63819 -0.195618 0.001323 -0.280051 0.99045 0.69187 3.13156 0.031577 -0.044732 -0.307971 8.36127 1.51311 4.49725 0.319852 -0.017766 -0.251983 2.60004 6.61259 0.13856 0.102247 -0.046104 -0.071306 3.54012 2.71132 6.73389 -0.102792 0.108550 0.062945 1.24571 5.57960 7.99298 0.001478 -0.051597 0.014666 8.56341 2.04446 1.81760 -0.066557 -0.077838 0.029842 ----------------------------------------------------------------------------------- total drift: 0.002974 0.004431 -0.006108 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.0668405436 eV energy without entropy= -319.0789463780 energy(sigma->0) = -319.07087582 d Force = 0.1038332E+00[ 0.313E-01, 0.176E+00] d Energy = 0.1035135E+00 0.320E-03 d Force = 0.8860903E+02[ 0.871E+02, 0.901E+02] d Ewald = 0.8860793E+02 0.111E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.103513 1 .order -0.103833 -0.176414 -0.031252 (g-gl).g = 0.274E+00 g.g = 0.272E+00 gl.gl = 0.279E+00 g(Force) = 0.272E+00 g(Stress)= 0.000E+00 ortho =-0.716E-03 gamma = 0.98479 trial = 0.65081 opt step = 0.79321 (harmonic = 0.79092) maximal distance =0.06731817 next E = -319.070256 (d E = -0.10693) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1446101E-01 (-0.9567936E+00) number of electron 338.0000016 magnetization augmentation part 48.3845135 magnetization free energy = -0.319052386344E+03 energy without entropy= -0.319064441002E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.1756890E-01 (-0.2128536E-01) number of electron 338.0000016 magnetization augmentation part 48.3892223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8931 0.8931 free energy = -0.319069955246E+03 energy without entropy= -0.319081999569E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 3) --------------------------------------- eigenvalue-minimisations : 3828 total energy-change (2. order) :-0.4628903E-04 (-0.3239332E-03) number of electron 338.0000016 magnetization augmentation part 48.3866134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5343 1.0386 2.0300 free energy = -0.319070001535E+03 energy without entropy= -0.319082051511E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 4) --------------------------------------- eigenvalue-minimisations : 3576 total energy-change (2. order) :-0.4559557E-03 (-0.3345208E-03) number of electron 338.0000016 magnetization augmentation part 48.3849270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 2.3211 0.9178 0.6270 free energy = -0.319070457491E+03 energy without entropy= -0.319082505794E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 5) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.3278046E-04 (-0.5770886E-04) number of electron 338.0000016 magnetization augmentation part 48.3852427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2695 2.4438 0.9048 0.8647 0.8647 free energy = -0.319070424710E+03 energy without entropy= -0.319082469628E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 6) --------------------------------------- eigenvalue-minimisations : 3684 total energy-change (2. order) : 0.5523691E-04 (-0.2974750E-04) number of electron 338.0000016 magnetization augmentation part 48.3854590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2713 2.4516 0.9694 0.9694 0.9829 0.9829 free energy = 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-0.238650 6.47703 8.70140 5.25124 0.163447 0.153481 -0.016334 6.31226 8.10599 3.11739 0.046124 -0.061841 0.104509 7.81131 0.22490 1.30863 -0.015369 -0.111957 -0.085091 6.74501 1.67563 2.63815 -0.170697 -0.011432 -0.297802 0.99016 0.69217 3.12311 -0.025700 -0.063032 -0.297386 8.36107 1.51169 4.49255 0.326320 -0.041707 -0.283294 2.59757 6.61560 0.14345 0.112301 -0.070928 -0.074829 3.54203 2.70915 6.73496 -0.117198 0.139166 0.072949 1.24575 5.57919 7.99614 0.012766 -0.033207 0.018877 8.55695 2.04043 1.81110 -0.085457 -0.118012 0.047481 ----------------------------------------------------------------------------------- total drift: -0.002383 0.004640 -0.004135 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.0703687079 eV energy without entropy= -319.0824098609 energy(sigma->0) = -319.07438243 d Force = 0.3659830E-02[ 0.481E-03, 0.684E-02] d Energy = 0.3528164E-02 0.132E-03 d Force = 0.1898704E+02[ 0.189E+02, 0.191E+02] d Ewald = 0.1898703E+02 0.108E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3595264E+00 (-0.2130671E+02) number of electron 338.0000012 magnetization augmentation part 48.3746501 magnetization free energy = -0.318710843041E+03 energy without entropy= -0.318722785377E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.4599000E+00 (-0.5322093E+00) number of electron 338.0000013 magnetization augmentation part 48.4282730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8375 0.8375 free energy = -0.319170743073E+03 energy without entropy= -0.319182722071E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 3) --------------------------------------- eigenvalue-minimisations : 3846 total energy-change (2. order) : 0.7282309E-02 (-0.7786084E-02) number of electron 338.0000013 magnetization augmentation part 48.3946813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 0.9982 1.9409 free energy = -0.319163460765E+03 energy without entropy= -0.319175453435E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 4) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) :-0.6702326E-02 (-0.7996946E-02) number of electron 338.0000013 magnetization augmentation part 48.3721223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2563 2.2479 0.8594 0.6618 free energy = -0.319170163090E+03 energy without entropy= -0.319182125663E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 5) --------------------------------------- eigenvalue-minimisations : 3657 total energy-change (2. order) : 0.4628926E-04 (-0.1526010E-02) number of electron 338.0000013 magnetization augmentation part 48.3766548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2951 2.4312 0.8913 0.9291 0.9291 free energy = -0.319170116801E+03 energy without entropy= -0.319182068733E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 6) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.1268594E-02 (-0.7308365E-03) number of electron 338.0000013 magnetization augmentation part 48.3778953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 2.4341 1.0204 1.0204 0.9552 0.9552 free energy = -0.319168848207E+03 energy without entropy= -0.319180797849E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 7) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) : 0.5194135E-04 (-0.1602846E-03) number of electron 338.0000013 magnetization augmentation part 48.3830622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2437 2.4391 0.9978 0.9978 1.1097 1.1097 0.8081 free energy = -0.319168796265E+03 energy without entropy= -0.319180738377E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 8) --------------------------------------- eigenvalue-minimisations : 3828 total energy-change (2. order) : 0.2719551E-04 (-0.1208674E-04) number of electron 338.0000013 magnetization augmentation part 48.3819033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3124 2.4386 1.8472 1.0456 1.0456 0.9942 0.9078 0.9078 free energy = -0.319168769070E+03 energy without entropy= -0.319180706622E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 9) --------------------------------------- eigenvalue-minimisations : 3423 total energy-change (2. order) : 0.8411644E-05 (-0.4383467E-05) number of electron 338.0000013 magnetization augmentation part 48.3819033 magnetization free energy = -0.319168760658E+03 energy without entropy= -0.319180693091E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.3778 2 -57.5405 3 -60.4050 4 -58.6750 5 -58.4969 6 -60.7662 7 -59.1146 8 -58.9964 9 -59.0783 10 -59.1313 11 -59.1479 12 -58.9858 13 -58.8973 14 -59.1301 15 -58.6651 16 -58.7785 17 -57.8113 18 -58.4322 19 -81.4050 20 -81.2889 21 -80.9451 22 -81.4867 23 -81.1804 24 -81.1810 25 -81.4496 26 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-.313E+01 -.452E+01 0.240E+01 -.903E-03 0.901E-03 -.719E-03 ----------------------------------------------------------------------------------------------- 0.272E+02 -.442E+02 0.283E+02 -.959E-12 -.540E-12 -.572E-12 -.271E+02 0.443E+02 -.284E+02 -.603E-01 -.114E+00 0.956E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.38319 5.11238 7.44086 0.102745 0.222803 -0.114467 2.21199 6.06068 7.93554 -0.015140 -0.044440 0.079376 2.58519 5.89615 1.32660 -0.138063 0.357717 0.024347 2.39606 4.22431 5.13756 -0.112249 -0.044071 -0.133342 3.49959 4.00221 6.19415 -0.101736 0.067348 0.267216 4.16980 1.56528 6.21755 0.057673 0.194704 0.002553 0.70881 2.70190 6.71930 -0.109889 0.183329 0.138937 1.16289 3.24344 5.23831 0.317559 -0.245558 0.125200 7.85217 3.57875 8.55908 -0.031956 0.204589 -0.006201 8.29899 2.53098 7.42931 0.430164 0.327876 -0.018927 7.37061 6.20182 7.47824 0.095117 -0.005726 -0.061164 7.03974 4.91757 8.33500 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0.050241 -0.056764 0.252287 7.79203 0.18700 1.30405 -0.010426 0.063741 -0.043912 6.72286 1.64846 2.62821 -0.142890 -0.007285 -0.302222 0.98809 0.69139 3.07802 -0.342364 -0.109223 -0.147749 8.37092 1.50437 4.46358 0.240568 0.113367 -0.102179 2.59089 6.62589 0.16144 0.106300 -0.270978 -0.115562 3.54620 2.70460 6.74181 -0.068185 -0.043381 0.007243 1.24634 5.57640 8.00998 -0.078349 -0.043046 0.053483 8.52711 2.01971 1.78545 -0.124091 -0.178921 0.065841 ----------------------------------------------------------------------------------- total drift: -0.002400 0.002660 -0.002924 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.1687606582 eV energy without entropy= -319.1806930910 energy(sigma->0) = -319.17273814 d Force = 0.9978991E-01[ 0.331E-01, 0.166E+00] d Energy = 0.9839195E-01 0.140E-02 d Force = 0.7802567E+02[ 0.771E+02, 0.790E+02] d Ewald = 0.7802406E+02 0.161E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.098392 1 .order -0.099790 -0.166449 -0.033130 (g-gl).g = 0.239E+00 g.g = 0.242E+00 gl.gl = 0.272E+00 g(Force) = 0.242E+00 g(Stress)= 0.000E+00 ortho = 0.338E-02 gamma = 0.87762 trial = 0.67929 opt step = 0.86276 (harmonic = 0.84810) maximal distance =0.07668597 next E = -319.173207 (d E = -0.10284) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2612300E-01 (-0.1555519E+01) number of electron 338.0000015 magnetization augmentation part 48.3784851 magnetization free energy = -0.319142646067E+03 energy without entropy= -0.319154556837E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.2960824E-01 (-0.3461067E-01) number of electron 338.0000015 magnetization augmentation part 48.3860758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8914 0.8914 free energy = -0.319172254306E+03 energy without entropy= -0.319184179155E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 3) --------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) : 0.1506257E-03 (-0.4721714E-03) number of electron 338.0000015 magnetization augmentation part 48.3823436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5526 1.0194 2.0857 free energy = -0.319172103680E+03 energy without entropy= -0.319184029568E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 4) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) :-0.5977947E-03 (-0.5084597E-03) number of electron 338.0000015 magnetization augmentation part 48.3796510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2713 2.3075 0.9298 0.5766 free energy = -0.319172701475E+03 energy without entropy= -0.319184616399E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 5) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) : 0.2743947E-04 (-0.1063008E-03) number of electron 338.0000015 magnetization augmentation part 48.3802644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2537 2.4147 0.9108 0.8446 0.8446 free energy = -0.319172674035E+03 energy without entropy= -0.319184587869E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 6) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) : 0.9554411E-04 (-0.4299293E-04) number of electron 338.0000015 magnetization augmentation part 48.3804158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2669 2.4334 1.0045 1.0045 0.9460 0.9460 free energy = -0.319172578491E+03 energy without entropy= -0.319184492315E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 7) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) : 0.1001458E-04 (-0.1425033E-04) number of electron 338.0000015 magnetization augmentation part 48.3811898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2633 2.4540 1.3716 0.9292 0.9292 1.0901 0.8059 free energy = -0.319172568477E+03 energy without entropy= -0.319184480016E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 8) --------------------------------------- eigenvalue-minimisations : 2163 total energy-change (2. order) : 0.1586188E-05 (-0.6820465E-06) number of electron 338.0000015 magnetization augmentation part 48.3811898 magnetization free energy = -0.319172566890E+03 energy without entropy= -0.319184476496E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.3771 2 -57.5328 3 -60.3954 4 -58.6647 5 -58.4901 6 -60.7739 7 -59.1070 8 -58.9989 9 -59.0819 10 -59.1349 11 -59.1499 12 -58.9892 13 -58.8935 14 -59.1339 15 -58.6627 16 -58.7847 17 -57.8118 18 -58.4358 19 -81.4331 20 -81.2850 21 -80.9379 22 -81.5216 23 -81.1099 24 -81.1835 25 -81.4381 26 -81.7334 27 -81.5691 28 -81.6365 29 -81.4599 30 -81.4503 31 -81.8928 32 -82.1682 33 -81.7172 34 -81.9508 35 -81.7623 36 -82.0646 37 -81.7638 38 -82.0073 39 -81.9314 40 -81.9965 41 -81.7177 42 -81.8141 43 -81.6139 44 -81.7012 45 -82.0832 46 -82.1739 47 -81.5771 48 -81.5667 49 -81.8224 50 -81.6190 51 -81.0403 52 -81.0027 53 -81.4118 54 -81.7132 55 -77.0940 56 -77.4897 57 -38.2308 58 -38.0421 E-fermi 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5.11078 7.44574 0.058988 0.267772 -0.214632 2.21132 6.06020 7.94006 0.003727 -0.008455 0.069013 2.58602 5.89980 1.33319 -0.183161 0.570037 0.144991 2.39708 4.22247 5.14000 -0.159652 0.000829 -0.208507 3.49985 4.00158 6.19561 -0.133236 0.007429 0.336850 4.17526 1.56420 6.21717 0.093333 0.314758 0.030910 0.71251 2.69820 6.71853 -0.174534 0.326070 0.179508 1.16270 3.24065 5.23522 0.372357 -0.188670 0.253193 7.85317 3.58013 8.55730 -0.002097 0.199135 -0.049389 8.29991 2.52810 7.42801 0.534353 0.422031 0.001555 7.36812 6.20226 7.47938 0.188053 0.045494 -0.124522 7.04147 4.91905 8.33418 -0.212311 -0.006176 0.020547 6.75649 6.47767 4.70033 -0.043579 -0.051619 -0.188728 7.52494 5.84732 5.93648 -0.320044 0.128353 0.087044 8.48180 8.31349 4.03252 0.279631 -0.327877 -0.204673 7.01520 7.93121 4.27850 0.004099 -0.149688 -0.128554 7.93988 1.18214 2.22086 -0.214583 0.020262 -0.316442 8.69603 0.65990 3.42929 0.299590 -0.091475 -0.184669 3.72976 4.42157 8.55821 0.018424 -0.313477 0.118060 4.30980 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7.13047 7.70364 -0.083100 -0.020304 -0.059631 -0.50790 6.73678 7.96421 -0.100326 -0.046859 -0.114067 6.85740 5.40327 0.55751 -0.027202 0.109024 0.180868 5.87525 4.42969 7.86859 0.035208 0.019992 -0.064629 7.10981 5.66685 3.65044 -0.135730 0.022647 0.100415 5.41078 6.42667 4.84583 0.120220 -0.083148 0.126204 7.19683 4.52971 5.81883 0.094101 -0.153797 0.010349 -0.19121 5.95739 5.70691 0.125007 -0.020718 -0.218111 0.10255 8.33784 5.23946 -0.053065 -0.002116 -0.132288 0.03125 7.38889 3.22679 -0.522597 0.134104 0.289775 6.49406 8.71311 5.25405 -0.037167 0.336653 0.217085 6.30419 8.11051 3.12046 0.051084 -0.055255 0.292589 7.78683 0.17677 1.30281 -0.009207 0.111854 -0.030780 6.71688 1.64112 2.62553 -0.134567 -0.005304 -0.302624 0.98753 0.69118 3.06584 -0.424867 -0.120201 -0.106389 8.37358 1.50239 4.45576 0.215751 0.158110 -0.050131 2.58909 6.62867 0.16629 0.105326 -0.324689 -0.125787 3.54732 2.70338 6.74366 -0.053847 -0.093182 -0.011326 1.24649 5.57564 8.01372 -0.102893 -0.045829 0.062508 8.51905 2.01411 1.77852 -0.134880 -0.196138 0.071485 ----------------------------------------------------------------------------------- total drift: -0.002685 0.008371 -0.001427 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.1725668904 eV energy without entropy= -319.1844764957 energy(sigma->0) = -319.17653676 d Force = 0.3990592E-02[-0.967E-03, 0.895E-02] d Energy = 0.3806232E-02 0.184E-03 d Force = 0.2074833E+02[ 0.207E+02, 0.208E+02] d Ewald = 0.2074830E+02 0.290E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2572548E+00 (-0.1678569E+02) number of electron 338.0000005 magnetization augmentation part 48.3700797 magnetization free energy = -0.318915313694E+03 energy without entropy= -0.318927516112E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 2) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) :-0.3417935E+00 (-0.4030940E+00) number of electron 338.0000005 magnetization augmentation part 48.4076043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8524 0.8524 free energy = -0.319257107210E+03 energy without entropy= -0.319269312722E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 3) --------------------------------------- eigenvalue-minimisations : 3855 total energy-change (2. order) : 0.2714450E-02 (-0.6037874E-02) number of electron 338.0000005 magnetization augmentation part 48.3790848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4614 1.0140 1.9089 free energy = -0.319254392760E+03 energy without entropy= -0.319266684982E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 4) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) :-0.6200961E-02 (-0.5610622E-02) number of electron 338.0000005 magnetization augmentation part 48.3638776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2697 2.2577 0.8559 0.6955 free energy = -0.319260593721E+03 energy without entropy= -0.319273063897E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 5) --------------------------------------- eigenvalue-minimisations : 3630 total energy-change (2. order) : 0.5907224E-04 (-0.9184997E-03) number of electron 338.0000005 magnetization augmentation part 48.3664857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 2.4558 0.9569 0.9569 0.8908 free energy = -0.319260534648E+03 energy without entropy= -0.319273019394E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 6) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.7524050E-03 (-0.5307460E-03) number of electron 338.0000005 magnetization augmentation part 48.3677572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3005 2.4404 1.0674 1.0674 0.9636 0.9636 free energy = -0.319259782243E+03 energy without entropy= -0.319272272233E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 7) --------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) :-0.7585775E-05 (-0.9072295E-04) number of electron 338.0000005 magnetization augmentation part 48.3708692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2739 2.4667 1.0209 1.0209 1.1583 1.1583 0.8181 free energy = -0.319259789829E+03 energy without entropy= -0.319272286874E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 8) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.9624626E-05 (-0.5464437E-05) number of electron 338.0000005 magnetization augmentation part 48.3708692 magnetization free energy = -0.319259780205E+03 energy without entropy= -0.319272291274E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4000 2 -57.5667 3 -60.4075 4 -58.6751 5 -58.4820 6 -60.7758 7 -59.1509 8 -59.0227 9 -59.1132 10 -59.1461 11 -59.1760 12 -59.0190 13 -58.8936 14 -59.1189 15 -58.6439 16 -58.7507 17 -57.7743 18 -58.3898 19 -81.3991 20 -81.3491 21 -80.9469 22 -81.5155 23 -81.1797 24 -81.0977 25 -81.4856 26 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1.379 -0.061 -0.016 0.127 -0.006 0.382 -0.381 -0.092 -0.061 1.423 0.004 -0.006 0.118 0.032 -0.019 0.132 -0.016 0.004 0.015 -0.004 0.002 0.062 -0.041 -0.016 0.127 -0.006 -0.004 0.015 -0.001 0.086 -0.060 0.004 -0.006 0.118 0.002 -0.001 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 605.88150 605.88150 605.88150 Ewald -1228.04834 -2651.61538 -5156.37951 81.55919 361.08094 -230.36498 Hartree 7157.02047 5929.21076 3594.20477 131.02416 196.37938 -199.01011 E(xc) -1775.58951 -1775.73567 -1775.83156 -0.32639 0.83126 -0.22361 Local -11125.58145 -8489.20806 -3646.62514 -223.56799 -505.29484 440.67746 n-local -1554.29593 -1551.56382 -1550.37125 -1.59300 3.00370 1.77643 augment 645.66641 649.31046 647.89046 1.35136 -7.27135 -1.81127 Kinetic 7261.48045 7255.83220 7246.47089 15.27099 -48.25604 -11.36951 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.4663993 -27.8880138 -34.7598406 3.7183155 0.4730523 -0.3255926 in kB -29.2087480 -60.4893668 -75.3944243 8.0650616 1.0260550 -0.7062134 external PRESSURE = -55.0308464 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.315E+01 -.457E+01 0.245E+01 0.113E-02 -.572E-03 -.871E-03 ----------------------------------------------------------------------------------------------- 0.307E+02 -.449E+02 0.260E+02 -.654E-12 -.185E-12 0.401E-12 -.308E+02 0.448E+02 -.261E+02 0.893E-01 0.524E-01 0.555E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.37955 5.11258 7.45567 0.037465 0.034061 -0.122731 2.20930 6.05846 7.95614 -0.015016 -0.027338 -0.032947 2.58394 5.92596 1.35773 0.130358 0.313547 0.177747 2.39621 4.21666 5.14235 -0.028870 0.146190 -0.017966 3.49726 3.99978 6.20884 0.072943 -0.072947 0.094088 4.19491 1.56883 6.21675 0.223202 0.313329 0.126051 0.71976 2.69488 6.72068 -0.008724 0.254105 0.144346 1.17166 3.22698 5.23196 -0.114008 0.314717 0.262958 7.85625 3.58962 8.55039 0.010788 -0.062320 0.034378 8.31651 2.52981 7.42396 -0.099128 0.070663 -0.103439 7.36508 6.20479 7.47982 0.129242 0.167934 -0.195601 7.04152 4.92357 8.33213 -0.261294 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-0.006513 0.178141 7.77013 0.14726 1.29811 -0.063939 0.083497 -0.179471 6.69452 1.61778 2.60928 -0.143305 0.002702 -0.277375 0.97487 0.68743 3.02460 -0.145599 -0.102037 -0.092134 8.38753 1.50020 4.42973 0.167467 0.116853 -0.039768 2.58609 6.62914 0.17843 0.101542 -0.190633 -0.107927 3.54950 2.69711 6.74922 -0.035255 -0.085892 -0.017472 1.24436 5.57208 8.02714 -0.078215 -0.040481 0.084045 8.49012 1.99139 1.75845 -0.086223 -0.070403 -0.036598 ----------------------------------------------------------------------------------- total drift: -0.003076 0.008688 -0.002253 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.2597802046 eV energy without entropy= -319.2722912743 energy(sigma->0) = -319.26395056 d Force = 0.8699626E-01[ 0.408E-01, 0.133E+00] d Energy = 0.8721331E-01-0.217E-03 d Force = 0.7206706E+02[ 0.716E+02, 0.726E+02] d Ewald = 0.7206692E+02 0.146E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.087213 1 .order -0.086996 -0.133190 -0.040803 (g-gl).g = 0.264E+00 g.g = 0.257E+00 gl.gl = 0.242E+00 g(Force) = 0.257E+00 g(Stress)= 0.000E+00 ortho =-0.527E-02 gamma = 1.09215 trial = 0.53115 opt step = 0.76574 (harmonic = 0.76574) maximal distance =0.07838899 next E = -319.268573 (d E = -0.09601) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5305622E-01 (-0.3277483E+01) number of electron 338.0000004 magnetization augmentation part 48.3642955 magnetization free energy = -0.319206733607E+03 energy without entropy= -0.319219719727E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 2) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) :-0.6133405E-01 (-0.7303790E-01) number of electron 338.0000004 magnetization augmentation part 48.3750472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8882 0.8882 free energy = -0.319268067659E+03 energy without entropy= -0.319281113402E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 3) --------------------------------------- eigenvalue-minimisations : 3855 total energy-change (2. order) : 0.8684878E-05 (-0.1064345E-02) number of electron 338.0000004 magnetization augmentation part 48.3675106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5181 1.0294 2.0068 free energy = -0.319268058974E+03 energy without entropy= -0.319281248850E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 4) --------------------------------------- eigenvalue-minimisations : 3675 total energy-change (2. order) :-0.1398875E-02 (-0.1057136E-02) number of electron 338.0000004 magnetization augmentation part 48.3634987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2810 2.2979 0.9094 0.6357 free energy = -0.319269457848E+03 energy without entropy= -0.319282921740E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 5) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.7226706E-04 (-0.1849811E-03) number of electron 338.0000004 magnetization augmentation part 48.3642096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2944 2.4449 0.8999 0.9165 0.9165 free energy = -0.319269385581E+03 energy without entropy= -0.319282896155E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 6) --------------------------------------- eigenvalue-minimisations : 3810 total energy-change (2. order) : 0.1704727E-03 (-0.1023589E-03) number of electron 338.0000004 magnetization augmentation part 48.3646848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2908 2.4440 1.0336 1.0336 0.9715 0.9715 free energy = -0.319269215109E+03 energy without entropy= -0.319282759656E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 7) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.1295593E-05 (-0.1979104E-04) number of electron 338.0000004 magnetization augmentation part 48.3655870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2868 2.4825 0.9724 0.9724 1.3734 1.1146 0.8056 free energy = -0.319269213813E+03 energy without entropy= -0.319282797849E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 8) --------------------------------------- eigenvalue-minimisations : 2235 total energy-change (2. order) : 0.3259520E-05 (-0.7341179E-06) number of electron 338.0000004 magnetization augmentation part 48.3655870 magnetization free energy = 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Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 605.88150 605.88150 605.88150 Ewald -1248.15712 -2663.06842 -5156.32269 83.07638 369.54319 -234.03928 Hartree 7139.56702 5915.50821 3594.80193 130.86062 200.48874 -199.79781 E(xc) -1775.49970 -1775.62301 -1775.73406 -0.32075 0.84749 -0.23105 Local -11089.00920 -8463.52948 -3647.18784 -224.55465 -517.03540 444.46136 n-local -1554.13425 -1551.43165 -1550.24685 -1.58602 2.93413 1.84628 augment 645.76850 649.21626 647.85199 1.30347 -7.30460 -1.79849 Kinetic 7261.72986 7254.81425 7245.54107 15.00397 -48.92158 -11.05826 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.8533893 -28.2323214 -35.4149432 3.7830238 0.5519679 -0.6172418 in kB -30.0481328 -61.2361731 -76.8153480 8.2054145 1.1972236 -1.3388033 external PRESSURE = -56.0332180 kB Pullay stress = 0.0000000 kB VOLUME 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8.47734 1.98136 1.74958 -0.065881 -0.015740 -0.085792 ----------------------------------------------------------------------------------- total drift: 0.001980 0.000820 -0.002520 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.2692105534 eV energy without entropy= -319.2828375160 energy(sigma->0) = -319.27375287 d Force = 0.9306244E-02[ 0.592E-03, 0.180E-01] d Energy = 0.9430349E-02-0.124E-03 d Force = 0.3150500E+02[ 0.314E+02, 0.316E+02] d Ewald = 0.3150502E+02-0.181E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1859382E+00 (-0.1319544E+02) number of electron 338.0000001 magnetization augmentation part 48.3677973 magnetization free energy = -0.319083275631E+03 energy without entropy= -0.319096801088E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 2) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) :-0.2601744E+00 (-0.3133331E+00) number of electron 338.0000001 magnetization augmentation part 48.3945283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8675 0.8675 free energy = -0.319343450040E+03 energy without entropy= -0.319356485607E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 3) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.9662276E-03 (-0.4879989E-02) number of electron 338.0000001 magnetization augmentation part 48.3741693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4774 1.0299 1.9249 free energy = -0.319342483812E+03 energy without entropy= -0.319355642297E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 4) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) :-0.4947112E-02 (-0.4432507E-02) number of electron 338.0000001 magnetization augmentation part 48.3641809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2841 2.2911 0.8739 0.6875 free energy = -0.319347430924E+03 energy without entropy= -0.319360861096E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 5) --------------------------------------- eigenvalue-minimisations : 3702 total energy-change (2. order) : 0.2543249E-03 (-0.6901011E-03) number of electron 338.0000001 magnetization augmentation part 48.3656491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2948 2.4484 0.9191 0.9191 0.8926 free energy = -0.319347176600E+03 energy without entropy= -0.319360562340E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 6) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) : 0.6370950E-03 (-0.4022738E-03) number of electron 338.0000001 magnetization augmentation part 48.3663585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 2.4583 1.0130 1.0130 0.9773 0.9773 free energy = -0.319346539505E+03 energy without entropy= -0.319359871605E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 7) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.8494117E-05 (-0.7560381E-04) number of electron 338.0000001 magnetization augmentation part 48.3684479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2778 2.4896 1.0066 1.0066 1.1773 1.1773 0.8096 free energy = -0.319346547999E+03 energy without entropy= -0.319359861965E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 8) --------------------------------------- eigenvalue-minimisations : 3135 total energy-change (2. order) : 0.7060517E-05 (-0.3388669E-05) number of electron 338.0000001 magnetization augmentation part 48.3684479 magnetization free energy = -0.319346540938E+03 energy without entropy= -0.319359858672E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4070 2 -57.6132 3 -60.4385 4 -58.6932 5 -58.4896 6 -60.7557 7 -59.1700 8 -58.9951 9 -59.0960 10 -59.1551 11 -59.1751 12 -59.0125 13 -58.8997 14 -59.1062 15 -58.6654 16 -58.7465 17 -57.7621 18 -58.3875 19 -81.3304 20 -81.3673 21 -80.9736 22 -81.3856 23 -81.3781 24 -81.0798 25 -81.5105 26 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-.312E+01 -.460E+01 0.250E+01 -.162E-02 -.542E-03 -.140E-03 ----------------------------------------------------------------------------------------------- 0.309E+02 -.436E+02 0.217E+02 -.142E-13 0.917E-12 -.149E-11 -.309E+02 0.435E+02 -.217E+02 -.217E-01 0.688E-01 -.124E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.37744 5.11289 7.46600 0.201996 -0.146262 0.096017 2.20605 6.05544 7.97438 -0.022257 -0.172328 -0.032724 2.58871 5.96456 1.39444 0.286542 -0.390165 -0.231547 2.39583 4.21511 5.14719 0.152697 -0.156394 0.220172 3.49852 3.99432 6.22530 0.065212 -0.052125 -0.091392 4.22777 1.58343 6.22084 -0.173822 -0.032645 0.071088 0.73079 2.69686 6.72693 -0.004863 -0.127125 -0.123684 1.17393 3.22474 5.23560 0.047645 -0.146457 -0.043299 7.86061 3.59674 8.54363 -0.035683 -0.110308 0.110748 8.32718 2.52973 7.41486 -0.122093 -0.001169 0.191189 7.36406 6.21420 7.47402 -0.145236 -0.097964 -0.111381 7.03368 4.92847 8.33041 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-0.149321 0.070618 0.062304 7.74645 0.11167 1.28528 -0.097990 0.016006 -0.268483 6.66192 1.58832 2.58117 -0.075060 -0.039561 -0.199331 0.95828 0.68000 2.96972 -0.069439 -0.136234 -0.103774 8.40933 1.50013 4.39562 0.020335 -0.030939 -0.179161 2.58501 6.62600 0.19116 0.131746 0.032630 0.030295 3.55154 2.68686 6.75569 -0.006156 0.095078 0.017171 1.23975 5.56647 8.04679 0.004257 -0.031269 0.094898 8.45153 1.96210 1.73056 -0.059619 -0.032541 -0.074514 ----------------------------------------------------------------------------------- total drift: 0.000932 0.003810 -0.003412 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.3465409382 eV energy without entropy= -319.3598586722 energy(sigma->0) = -319.35098018 d Force = 0.7762190E-01[ 0.304E-01, 0.125E+00] d Energy = 0.7733038E-01 0.292E-03 d Force = 0.4429733E+02[ 0.441E+02, 0.445E+02] d Ewald = 0.4429746E+02-0.130E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.077330 1 .order -0.077622 -0.124878 -0.030366 (g-gl).g = 0.195E+00 g.g = 0.214E+00 gl.gl = 0.257E+00 g(Force) = 0.214E+00 g(Stress)= 0.000E+00 ortho = 0.252E-02 gamma = 0.76120 trial = 0.57807 opt step = 0.76849 (harmonic = 0.76380) maximal distance =0.05924318 next E = -319.351532 (d E = -0.08232) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2194539E-01 (-0.1433236E+01) number of electron 338.0000001 magnetization augmentation part 48.3680095 magnetization free energy = -0.319324602606E+03 energy without entropy= -0.319337918818E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 2) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) :-0.2629999E-01 (-0.3195030E-01) number of electron 338.0000001 magnetization augmentation part 48.3730380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8957 0.8957 free energy = -0.319350902600E+03 energy without entropy= -0.319364100324E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 3) --------------------------------------- eigenvalue-minimisations : 3855 total energy-change (2. order) :-0.7662962E-04 (-0.4870345E-03) number of electron 338.0000001 magnetization augmentation part 48.3700493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5296 1.0401 2.0192 free energy = -0.319350979230E+03 energy without entropy= -0.319364205306E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 4) --------------------------------------- eigenvalue-minimisations : 3594 total energy-change (2. order) :-0.6078399E-03 (-0.4705949E-03) number of electron 338.0000001 magnetization augmentation part 48.3682043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 2.3259 0.9151 0.6406 free energy = -0.319351587070E+03 energy without entropy= -0.319364877853E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 5) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) : 0.5218079E-04 (-0.7692842E-04) number of electron 338.0000001 magnetization augmentation part 48.3685495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2681 2.4413 0.9040 0.8636 0.8636 free energy = -0.319351534889E+03 energy without entropy= -0.319364815335E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 6) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) : 0.7538153E-04 (-0.4135743E-04) number of electron 338.0000001 magnetization augmentation part 48.3687627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2771 2.4595 0.9837 0.9837 0.9793 0.9793 free energy = -0.319351459508E+03 energy without entropy= -0.319364729091E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 7) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.1144454E-05 (-0.9200396E-05) number of electron 338.0000001 magnetization augmentation part 48.3687627 magnetization free energy = -0.319351458363E+03 energy without entropy= -0.319364724219E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4041 2 -57.6207 3 -60.4458 4 -58.6962 5 -58.4914 6 -60.7478 7 -59.1695 8 -58.9829 9 -59.0864 10 -59.1566 11 -59.1724 12 -59.0074 13 -58.9044 14 -59.1060 15 -58.6778 16 -58.7531 17 -57.7663 18 -58.3964 19 -81.3112 20 -81.3626 21 -80.9787 22 -81.3430 23 -81.4327 24 -81.0847 25 -81.5104 26 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0.455E+02 -.250E+02 -.310E+01 -.460E+01 0.251E+01 -.102E-02 -.365E-03 -.244E-04 ----------------------------------------------------------------------------------------------- 0.305E+02 -.431E+02 0.206E+02 -.526E-12 0.611E-12 0.842E-12 -.305E+02 0.430E+02 -.206E+02 -.115E-01 0.386E-01 -.842E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.37709 5.11273 7.46796 0.256178 -0.171025 0.152642 2.20528 6.05470 7.97805 -0.022378 -0.218205 -0.017069 2.59058 5.97347 1.40296 0.297202 -0.583566 -0.377031 2.39583 4.21544 5.14843 0.194288 -0.277987 0.269698 3.49931 3.99278 6.22880 0.032939 -0.033456 -0.115603 4.23573 1.58757 6.22225 -0.324795 -0.145572 0.040164 0.73336 2.69799 6.72868 -0.031744 -0.243122 -0.208038 1.17337 3.22598 5.23727 0.164673 -0.353231 -0.136926 7.86159 3.59770 8.54240 -0.052010 -0.088633 0.124086 8.32827 2.52945 7.41246 -0.033082 0.026052 0.304874 7.36417 6.21693 7.47205 -0.227799 -0.202554 -0.073954 7.03109 4.92943 8.33014 0.236746 0.120710 0.090339 6.72034 6.48546 4.69658 0.059207 0.016363 0.204196 7.49215 5.84896 5.93110 0.149740 0.054338 -0.186302 8.48231 8.28565 3.99510 -0.046782 0.241568 0.224150 7.01236 7.93684 4.29004 -0.145665 0.136806 0.191002 7.87949 1.12682 2.17562 -0.087956 0.069441 -0.181051 8.68734 0.62984 3.36170 -0.104790 0.077495 0.227407 3.72152 4.41598 8.59842 -0.027157 -0.024358 -0.234472 4.31555 6.03224 7.11605 -0.039345 0.113977 0.287430 2.11863 7.13870 7.16355 -0.135063 0.087370 0.055545 1.93737 4.77307 1.37679 0.030353 0.253227 0.003408 2.01341 6.73553 2.32828 -0.084596 0.461234 0.052895 3.85565 5.75282 1.83876 0.221164 -0.040108 -0.178829 2.91728 4.01843 3.90700 0.090063 -0.064612 -0.007129 2.02876 5.51820 5.19760 0.003615 0.106573 0.017766 4.67352 4.24710 5.59429 -0.095957 0.100583 0.111196 4.85559 1.83875 5.05619 0.015020 0.021217 0.058969 3.38381 0.54986 6.02278 0.247956 0.246509 -0.049934 5.11741 1.16581 7.15089 0.045470 0.145591 0.039056 1.26545 1.45703 6.81721 -0.200454 0.241612 0.000790 1.38778 3.51314 7.61606 0.111402 0.076356 0.012373 1.67456 2.12115 4.60780 0.047327 0.401318 0.337096 0.19899 3.76360 4.46289 0.006502 -0.076720 0.187944 6.92574 2.89448 0.23021 0.166175 -0.265019 -0.098020 8.89020 3.84877 0.35240 0.005650 0.006688 0.072421 8.48292 1.39362 8.17141 -0.119823 0.199864 -0.018130 7.34357 2.28004 6.53951 -0.005697 0.052149 -0.079556 6.40791 7.14683 7.69536 -0.046683 -0.033763 -0.052673 -0.51807 6.74519 7.94923 0.145916 0.051916 -0.103088 6.86562 5.40354 0.56611 -0.091518 0.111610 -0.070118 5.87780 4.43441 7.86669 -0.251402 -0.015473 -0.032402 7.05170 5.68178 3.64425 0.023473 -0.128221 -0.046988 5.37745 6.43478 4.84061 0.001562 0.081493 0.217086 7.17505 4.53190 5.80713 0.006718 -0.194893 0.103793 -0.21448 5.94298 5.67643 -0.142899 0.134135 -0.090350 0.14474 8.32645 5.17953 -0.037224 -0.059811 -0.155157 -0.03628 7.34107 3.19480 -0.085491 -0.232966 -0.115011 6.52300 8.75621 5.27250 0.183667 -0.153521 -0.136480 6.28844 8.11523 3.14948 -0.152369 0.089154 0.042679 7.74108 0.10423 1.28174 -0.102779 -0.004509 -0.278892 6.65443 1.58201 2.57427 -0.054922 -0.055966 -0.178770 0.95466 0.67810 2.95764 -0.086359 -0.151215 -0.110309 8.41448 1.50043 4.38817 -0.019964 -0.074155 -0.227457 2.58509 6.62490 0.19358 0.143271 0.083961 0.077523 3.55189 2.68440 6.75702 0.001009 0.151386 0.028859 1.23855 5.56514 8.05132 0.027934 -0.028976 0.095255 8.44303 1.95575 1.72429 -0.058518 -0.039056 -0.070907 ----------------------------------------------------------------------------------- total drift: 0.003029 0.001372 -0.004315 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.3514583631 eV energy without entropy= -319.3647242193 energy(sigma->0) = -319.35588032 d Force = 0.5167368E-02[ 0.332E-03, 0.100E-01] d Energy = 0.4917425E-02 0.250E-03 d Force = 0.1448839E+02[ 0.145E+02, 0.145E+02] d Ewald = 0.1448840E+02-0.166E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2182606E+00 (-0.1442777E+02) number of electron 338.0000005 magnetization augmentation part 48.3709213 magnetization free energy = -0.319133198940E+03 energy without entropy= -0.319146150025E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 2) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) :-0.2950457E+00 (-0.3413006E+00) number of electron 338.0000005 magnetization augmentation part 48.3999177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8647 0.8647 free energy = -0.319428244690E+03 energy without entropy= -0.319440892666E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 3) --------------------------------------- eigenvalue-minimisations : 3882 total energy-change (2. order) : 0.2733702E-02 (-0.4658664E-02) number of electron 338.0000005 magnetization augmentation part 48.3791255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5098 1.0045 2.0151 free energy = -0.319425510988E+03 energy without entropy= -0.319438244170E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 4) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.5252238E-02 (-0.4702186E-02) number of electron 338.0000005 magnetization augmentation part 48.3668913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2664 2.2756 0.8918 0.6317 free energy = -0.319430763226E+03 energy without entropy= -0.319443597282E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 5) --------------------------------------- eigenvalue-minimisations : 3639 total energy-change (2. order) : 0.1655547E-03 (-0.8906333E-03) number of electron 338.0000005 magnetization augmentation part 48.3695269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2882 2.4344 0.8981 0.9101 0.9101 free energy = -0.319430597671E+03 energy without entropy= -0.319443359655E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 6) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.7411588E-03 (-0.4200827E-03) number of electron 338.0000005 magnetization augmentation part 48.3698273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2831 2.4474 1.0410 1.0410 0.9431 0.9431 free energy = -0.319429856512E+03 energy without entropy= -0.319442568687E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 7) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) : 0.2805993E-04 (-0.1020613E-03) number of electron 338.0000005 magnetization augmentation part 48.3729947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2513 2.4598 0.9803 0.9803 1.1415 1.1415 0.8045 free energy = -0.319429828452E+03 energy without entropy= -0.319442494399E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 8) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) : 0.1438257E-04 (-0.6866161E-05) number of electron 338.0000005 magnetization augmentation part 48.3721218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3094 2.4594 1.8427 1.0422 1.0422 1.0067 0.8864 0.8864 free energy = -0.319429814070E+03 energy without entropy= -0.319442470280E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 9) --------------------------------------- eigenvalue-minimisations : 2703 total energy-change (2. order) : 0.3808564E-05 (-0.2509341E-05) number of electron 338.0000005 magnetization augmentation part 48.3721218 magnetization free energy = -0.319429810261E+03 energy without entropy= -0.319442452817E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4006 2 -57.6039 3 -60.4229 4 -58.6801 5 -58.4975 6 -60.7545 7 -59.1524 8 -58.9825 9 -59.0945 10 -59.1574 11 -59.1688 12 -59.0076 13 -58.8993 14 -59.1137 15 -58.6756 16 -58.7746 17 -57.7722 18 -58.4281 19 -81.3642 20 -81.3355 21 -80.9461 22 -81.4108 23 -81.2347 24 -81.1384 25 -81.4911 26 -81.7548 27 -81.5508 28 -81.6505 29 -81.3468 30 -81.4650 31 -81.8272 32 -82.3077 33 -81.6005 34 -81.9082 35 -81.7537 36 -82.0622 37 -81.7355 38 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.1939000 -29.3370885 -35.5910328 4.3120633 -1.4126111 -0.0304740 in kB -28.6176943 -63.6324234 -77.1972881 9.3529063 -3.0639668 -0.0660984 external PRESSURE = -56.4824686 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.309E+01 -.464E+01 0.255E+01 -.705E-03 0.892E-03 -.295E-03 ----------------------------------------------------------------------------------------------- 0.305E+02 -.442E+02 0.198E+02 0.185E-12 -.355E-13 -.103E-11 -.305E+02 0.443E+02 -.199E+02 -.418E-01 -.836E-01 0.473E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.38293 5.10771 7.47764 0.043157 -0.004172 0.031932 2.20247 6.04676 7.98810 0.151252 -0.033231 -0.009090 2.60386 5.98340 1.41729 0.000589 -0.039927 -0.115259 2.40101 4.20899 5.15920 0.072788 -0.147598 0.083745 3.50245 3.98749 6.23571 -0.036843 0.087858 0.045103 4.24986 1.59552 6.22735 -0.223403 -0.070265 -0.027742 0.73989 2.69476 6.72813 -0.183287 -0.053230 -0.159826 1.17618 3.22014 5.23841 0.308424 -0.334519 0.018243 7.86302 3.59810 8.54221 -0.027273 0.076411 0.080910 8.33054 2.52936 7.41370 0.185436 0.204597 0.211250 7.35840 6.21934 7.46443 -0.095081 -0.205160 0.042986 7.03000 4.93540 8.33178 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-0.114788 0.112809 0.061286 7.72296 0.08285 1.26417 -0.079960 0.045062 -0.195658 6.63155 1.56248 2.54976 -0.033178 -0.052437 -0.112980 0.94198 0.66864 2.92015 -0.126216 -0.128224 -0.042959 8.42869 1.49930 4.36079 -0.153025 0.049638 -0.092004 2.58915 6.62398 0.20259 0.136786 -0.000336 0.006432 3.55294 2.68139 6.76158 0.003962 0.120306 0.078570 1.23583 5.56057 8.06680 0.012563 -0.072047 0.099019 8.41714 1.93656 1.70448 -0.009127 0.005095 -0.095726 ----------------------------------------------------------------------------------- total drift: -0.008831 0.001356 -0.004569 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.4298102612 eV energy without entropy= -319.4424528173 energy(sigma->0) = -319.43402445 d Force = 0.7933946E-01[ 0.447E-01, 0.114E+00] d Energy = 0.7835190E-01 0.988E-03 d Force = 0.2936877E+02[ 0.293E+02, 0.294E+02] d Ewald = 0.2937090E+02-0.212E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.078352 1 .order -0.079339 -0.113967 -0.044712 (g-gl).g = 0.211E+00 g.g = 0.204E+00 gl.gl = 0.214E+00 g(Force) = 0.204E+00 g(Stress)= 0.000E+00 ortho = 0.174E-02 gamma = 0.98561 trial = 0.55274 opt step = 0.97287 (harmonic = 0.90960) maximal distance =0.08440084 next E = -319.446369 (d E = -0.09491) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1513676E+00 (-0.8338371E+01) number of electron 338.0000004 magnetization augmentation part 48.3727368 magnetization free energy = -0.319278446457E+03 energy without entropy= -0.319290914444E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 2) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) :-0.1636187E+00 (-0.1904787E+00) number of electron 338.0000004 magnetization augmentation part 48.3910327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8796 0.8796 free energy = -0.319442065131E+03 energy without entropy= -0.319454394128E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 3) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.1184226E-02 (-0.2587101E-02) number of electron 338.0000004 magnetization augmentation part 48.3783491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5330 1.0086 2.0574 free energy = -0.319440880905E+03 energy without entropy= -0.319453252766E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 4) --------------------------------------- eigenvalue-minimisations : 3846 total energy-change (2. order) :-0.3335299E-02 (-0.2622122E-02) number of electron 338.0000004 magnetization augmentation part 48.3710805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2692 2.2906 0.9073 0.6098 free energy = -0.319444216204E+03 energy without entropy= -0.319456628168E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 5) --------------------------------------- eigenvalue-minimisations : 3666 total energy-change (2. order) : 0.1513284E-03 (-0.4999969E-03) number of electron 338.0000004 magnetization augmentation part 48.3726918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2813 2.4325 0.9020 0.8954 0.8954 free energy = -0.319444064875E+03 energy without entropy= -0.319456442203E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 6) --------------------------------------- eigenvalue-minimisations : 3702 total energy-change (2. order) : 0.4272905E-03 (-0.2329501E-03) number of electron 338.0000004 magnetization augmentation part 48.3728125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 2.4463 1.0412 1.0412 0.9379 0.9379 free energy = -0.319443637585E+03 energy without entropy= -0.319455991821E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 7) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) : 0.1845563E-04 (-0.5976701E-04) number of electron 338.0000004 magnetization augmentation part 48.3748564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2562 2.4621 0.9630 0.9630 1.1771 1.1771 0.7950 free energy = -0.319443619129E+03 energy without entropy= -0.319455948488E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 8) --------------------------------------- eigenvalue-minimisations : 3342 total energy-change (2. order) : 0.8336825E-05 (-0.3641294E-05) number of electron 338.0000004 magnetization augmentation part 48.3748564 magnetization free energy = 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Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 605.88150 605.88150 605.88150 Ewald -1263.02597 -2720.55525 -5194.33559 113.91420 394.77622 -188.89920 Hartree 7113.69730 5848.71730 3574.97693 145.75660 223.00899 -185.47085 E(xc) -1775.51064 -1775.58351 -1775.84302 -0.24979 0.84742 -0.08618 Local -11049.02545 -8335.37614 -3592.14796 -267.76585 -564.59288 391.09995 n-local -1554.51579 -1551.25415 -1550.58221 -1.67380 3.49831 1.57679 augment 646.20958 648.55652 648.33267 1.02215 -7.55854 -2.33818 Kinetic 7263.20219 7250.21382 7248.17813 13.49532 -52.33565 -15.85197 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.0872691 -29.3999044 -35.5395485 4.4988294 -2.3561394 0.0303682 in kB -28.3864108 -63.7686718 -77.0856181 9.7580037 -5.1104887 0.0658690 external PRESSURE = -56.4135669 kB Pullay stress = 0.0000000 kB VOLUME 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8.39747 1.92197 1.68941 0.028375 0.038571 -0.114643 ----------------------------------------------------------------------------------- total drift: -0.004007 -0.000231 -0.010919 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.4436107922 eV energy without entropy= -319.4559336810 energy(sigma->0) = -319.44771842 d Force = 0.1385408E-01[-0.628E-02, 0.340E-01] d Energy = 0.1380053E-01 0.536E-04 d Force = 0.2221023E+02[ 0.222E+02, 0.223E+02] d Ewald = 0.2221135E+02-0.112E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1619868E+00 (-0.1139940E+02) number of electron 337.9999994 magnetization augmentation part 48.3724122 magnetization free energy = -0.319281632335E+03 energy without entropy= -0.319294377424E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 2) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) :-0.2232599E+00 (-0.2599149E+00) number of electron 337.9999994 magnetization augmentation part 48.3930426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8693 0.8693 free energy = -0.319504892239E+03 energy without entropy= -0.319517455470E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 3) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) : 0.8474648E-03 (-0.3516504E-02) number of electron 337.9999994 magnetization augmentation part 48.3762884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 1.0087 2.0194 free energy = -0.319504044774E+03 energy without entropy= -0.319516688536E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 4) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) :-0.4633461E-02 (-0.3347300E-02) number of electron 337.9999994 magnetization augmentation part 48.3678886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2743 2.2848 0.8953 0.6427 free energy = -0.319508678235E+03 energy without entropy= -0.319521465770E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 5) --------------------------------------- eigenvalue-minimisations : 3693 total energy-change (2. order) : 0.1469830E-03 (-0.5975915E-03) number of electron 337.9999994 magnetization augmentation part 48.3695463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3011 2.4531 0.8975 0.9269 0.9269 free energy = -0.319508531252E+03 energy without entropy= -0.319521292470E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 6) --------------------------------------- eigenvalue-minimisations : 3693 total energy-change (2. order) : 0.4813586E-03 (-0.3052186E-03) number of electron 337.9999994 magnetization augmentation part 48.3698086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2902 2.4512 1.0430 1.0430 0.9569 0.9569 free energy = -0.319508049894E+03 energy without entropy= -0.319520798126E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 7) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.3402292E-05 (-0.5999138E-04) number of electron 337.9999994 magnetization augmentation part 48.3719199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2666 2.4769 0.9934 0.9934 1.1653 1.1653 0.8054 free energy = -0.319508046491E+03 energy without entropy= -0.319520785420E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 8) --------------------------------------- eigenvalue-minimisations : 3027 total energy-change (2. order) : 0.5188460E-05 (-0.2831715E-05) number of electron 337.9999994 magnetization augmentation part 48.3719199 magnetization free energy = -0.319508041303E+03 energy without entropy= -0.319520786073E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4135 2 -57.5946 3 -60.4052 4 -58.6793 5 -58.5074 6 -60.7655 7 -59.1566 8 -59.0074 9 -59.1382 10 -59.1652 11 -59.1687 12 -59.0351 13 -58.8894 14 -59.1084 15 -58.6589 16 -58.7667 17 -57.7549 18 -58.4236 19 -81.4044 20 -81.3506 21 -80.9278 22 -81.4786 23 -81.1005 24 -81.1296 25 -81.4888 26 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8.12833 3.18217 -0.125777 0.128300 0.015673 7.69244 0.04976 1.23327 -0.082918 0.027136 -0.150691 6.59417 1.52986 2.50880 -0.040075 -0.044209 -0.036364 0.91840 0.65111 2.85948 -0.014954 -0.066657 0.015406 8.44707 1.50018 4.31660 -0.273242 0.085083 -0.042629 2.59813 6.62128 0.21651 0.136431 -0.030542 -0.112834 3.55479 2.67819 6.77110 0.036916 0.029421 0.096860 1.23145 5.55123 8.09376 0.177877 -0.048977 0.092606 8.37573 1.90618 1.67024 0.028178 0.040182 -0.132895 ----------------------------------------------------------------------------------- total drift: -0.000894 0.008799 -0.002707 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.5080413028 eV energy without entropy= -319.5207860729 energy(sigma->0) = -319.51228956 d Force = 0.6410168E-01[ 0.410E-01, 0.872E-01] d Energy = 0.6443051E-01-0.329E-03 d Force = 0.2920147E+02[ 0.292E+02, 0.292E+02] d Ewald = 0.2920148E+02-0.901E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.064431 1 .order -0.064102 -0.087205 -0.040999 (g-gl).g = 0.253E+00 g.g = 0.245E+00 gl.gl = 0.204E+00 g(Force) = 0.245E+00 g(Stress)= 0.000E+00 ortho =-0.149E-01 gamma = 1.23538 trial = 0.38478 opt step = 0.70154 (harmonic = 0.72620) maximal distance =0.06777344 next E = -319.525100 (d E = -0.08149) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1324495E+00 (-0.7727063E+01) number of electron 337.9999993 magnetization augmentation part 48.3685358 magnetization free energy = -0.319375597002E+03 energy without entropy= -0.319389268705E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 2) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) :-0.1482665E+00 (-0.1731468E+00) number of electron 337.9999993 magnetization augmentation part 48.3838197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8785 0.8785 free energy = -0.319523863524E+03 energy without entropy= -0.319537388329E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 3) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) : 0.2984841E-03 (-0.2325371E-02) number of electron 337.9999993 magnetization augmentation part 48.3719100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5267 1.0126 2.0409 free energy = -0.319523565040E+03 energy without entropy= -0.319537304881E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 4) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) :-0.3294538E-02 (-0.2242265E-02) number of electron 337.9999993 magnetization augmentation part 48.3659640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 2.2947 0.9064 0.6291 free energy = -0.319526859578E+03 energy without entropy= -0.319541041253E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 5) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.1189280E-03 (-0.4050323E-03) number of electron 337.9999993 magnetization augmentation part 48.3671292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2950 2.4498 0.9000 0.9151 0.9151 free energy = -0.319526740650E+03 energy without entropy= -0.319540963172E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 6) --------------------------------------- eigenvalue-minimisations : 3684 total energy-change (2. order) : 0.3432903E-03 (-0.2047145E-03) number of electron 337.9999993 magnetization augmentation part 48.3673588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 2.4530 1.0249 1.0249 0.9635 0.9635 free energy = -0.319526397359E+03 energy without entropy= -0.319540680493E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 7) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.7425391E-05 (-0.4225511E-04) number of electron 337.9999993 magnetization augmentation part 48.3688833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2693 2.4804 0.9797 0.9797 1.1866 1.1866 0.8027 free energy = -0.319526389934E+03 energy without entropy= -0.319540748465E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 8) --------------------------------------- eigenvalue-minimisations : 2559 total energy-change (2. order) : 0.7046339E-05 (-0.1772202E-05) number of electron 337.9999993 magnetization augmentation part 48.3688833 magnetization free energy = -0.319526382888E+03 energy without entropy= -0.319540830109E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4348 2 -57.6086 3 -60.4142 4 -58.6904 5 -58.5162 6 -60.7699 7 -59.1698 8 -59.0279 9 -59.1665 10 -59.1693 11 -59.1704 12 -59.0563 13 -58.8821 14 -59.0986 15 -58.6393 16 -58.7410 17 -57.7271 18 -58.3898 19 -81.4114 20 -81.3871 21 -80.9422 22 -81.5031 23 -81.1204 24 -81.0983 25 -81.5022 26 -81.7284 27 -81.5542 28 -81.5834 29 -81.5150 30 -81.3900 31 -81.8986 32 -82.2418 33 -81.8214 34 -81.7888 35 -81.8259 36 -82.0886 37 -81.7831 38 -81.8243 39 -81.9327 40 -82.0028 41 -81.7679 42 -81.8605 43 -81.5758 44 -81.6968 45 -81.9989 46 -82.1019 47 -81.5892 48 -81.6138 49 -81.7987 50 -81.6291 51 -81.0239 52 -80.9909 53 -81.4626 54 -81.6519 55 -77.1084 56 -77.5963 57 -38.1732 58 -38.0204 E-fermi 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----------------------------------------------------------------------------------- 3.39250 5.10017 7.49815 -0.338466 0.060850 0.023357 2.20541 6.03193 8.01139 -0.196578 -0.002769 0.179194 2.62768 6.01853 1.45239 0.094922 0.367859 0.008508 2.41241 4.19228 5.18228 -0.000266 0.146380 -0.106305 3.50657 3.98128 6.25750 0.133620 0.255926 0.086860 4.27789 1.61380 6.23662 0.356100 0.091928 -0.032459 0.74490 2.69052 6.72266 0.137702 0.097053 0.274728 1.19695 3.19563 5.24576 -0.287314 0.382144 0.131300 7.86613 3.60584 8.54338 0.076158 0.048270 0.053962 8.34770 2.54090 7.42126 -0.350833 -0.155099 -0.430774 7.34512 6.21786 7.45114 0.174283 0.018209 0.074252 7.02707 4.94457 8.33409 -0.059119 -0.172884 -0.099105 6.68906 6.49117 4.70829 -0.053276 -0.038589 -0.002139 7.46807 5.84326 5.90658 0.015556 -0.221612 0.257713 8.47336 8.26797 3.96613 -0.346341 0.004743 -0.104606 7.00262 7.95175 4.31293 0.029015 -0.136284 -0.054942 7.80578 1.06418 2.10824 0.156232 0.011671 0.013568 8.65901 0.60199 3.29598 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8.16292 0.018818 0.060953 0.194746 7.36929 2.27781 6.52327 0.287619 0.244088 0.130940 6.39436 7.15363 7.67805 0.072201 -0.081099 -0.064145 -0.52000 6.75457 7.91180 -0.169269 -0.092298 -0.208078 6.86095 5.42316 0.56630 -0.058390 0.036372 -0.168580 5.86466 4.44303 7.86804 0.197061 -0.031924 0.274999 6.99165 5.68449 3.64134 -0.084102 0.027167 0.085421 5.34753 6.45451 4.87304 0.018646 0.155044 0.199351 7.15844 4.51379 5.81015 0.103595 0.152066 -0.054548 -0.25232 5.95065 5.62739 0.113218 0.089713 -0.062057 0.18834 8.30612 5.10479 0.097356 0.013846 0.044158 -0.13245 7.27586 3.15989 0.181078 0.024986 -0.189615 6.57072 8.79206 5.28805 -0.027333 -0.077853 0.179487 6.24884 8.13321 3.19177 -0.158507 0.125494 -0.030084 7.67865 0.03591 1.21883 -0.101004 -0.024075 -0.169779 6.57772 1.51524 2.49041 -0.066978 -0.036622 -0.009870 0.90692 0.64261 2.83300 0.106451 -0.032466 0.017125 8.45331 1.50161 4.29735 -0.289448 0.033407 -0.084102 2.60299 6.61963 0.22233 0.139237 -0.004007 -0.174870 3.55565 2.67744 6.77609 0.061243 -0.019864 0.082578 1.22954 5.54640 8.10628 0.319074 -0.006953 0.084548 8.35784 1.89318 1.65446 0.026010 0.038469 -0.147724 ----------------------------------------------------------------------------------- total drift: -0.001182 0.013761 0.001591 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.5263828875 eV energy without entropy= -319.5408301092 energy(sigma->0) = -319.53119863 d Force = 0.1825842E-01[ 0.277E-02, 0.338E-01] d Energy = 0.1834158E-01-0.832E-04 d Force = 0.2397402E+02[ 0.239E+02, 0.240E+02] d Ewald = 0.2397412E+02-0.921E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.9117444E-01 (-0.8021491E+01) number of electron 337.9999993 magnetization augmentation part 48.3691683 magnetization free energy = -0.319435215493E+03 energy without entropy= -0.319450678462E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 2) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) :-0.1549021E+00 (-0.1828667E+00) number of electron 337.9999993 magnetization augmentation part 48.3812850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8806 0.8806 free energy = -0.319590117609E+03 energy without entropy= -0.319605460889E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 3) --------------------------------------- eigenvalue-minimisations : 3873 total energy-change (2. order) : 0.1276417E-03 (-0.2623617E-02) number of electron 337.9999993 magnetization augmentation part 48.3706148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5200 1.0223 2.0177 free energy = -0.319589989967E+03 energy without entropy= -0.319605294469E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 4) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) :-0.2997255E-02 (-0.2319861E-02) number of electron 337.9999993 magnetization augmentation part 48.3658089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 2.3075 0.9047 0.6543 free energy = -0.319592987222E+03 energy without entropy= -0.319608260435E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 5) --------------------------------------- eigenvalue-minimisations : 3657 total energy-change (2. order) : 0.1754033E-03 (-0.3974453E-03) number of electron 337.9999993 magnetization augmentation part 48.3666773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 2.4493 0.8981 0.9019 0.9019 free energy = -0.319592811819E+03 energy without entropy= -0.319608131965E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 6) --------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) : 0.3318118E-03 (-0.2114797E-03) number of electron 337.9999993 magnetization augmentation part 48.3668283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2789 2.4477 0.9943 0.9943 0.9790 0.9790 free energy = -0.319592480007E+03 energy without entropy= -0.319607887512E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 7) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.3941597E-05 (-0.3792523E-04) number of electron 337.9999993 magnetization augmentation part 48.3680012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2818 2.4930 0.9936 0.9936 1.2005 1.2005 0.8095 free energy = -0.319592476066E+03 energy without entropy= -0.319607973126E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 8) --------------------------------------- eigenvalue-minimisations : 2532 total energy-change (2. order) : 0.4521786E-05 (-0.1900387E-05) number of electron 337.9999993 magnetization augmentation part 48.3680012 magnetization free energy = -0.319592471544E+03 energy without entropy= -0.319608053600E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4424 2 -57.6326 3 -60.4368 4 -58.6904 5 -58.5103 6 -60.7604 7 -59.1582 8 -59.0018 9 -59.1571 10 -59.1710 11 -59.1654 12 -59.0547 13 -58.8885 14 -59.0875 15 -58.6541 16 -58.7460 17 -57.7201 18 -58.3880 19 -81.3627 20 -81.4110 21 -80.9470 22 -81.4367 23 -81.2837 24 -81.0739 25 -81.5099 26 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0.466E+02 -.216E+02 -.306E+01 -.469E+01 0.258E+01 0.365E-04 0.110E-02 -.788E-03 ----------------------------------------------------------------------------------------------- 0.316E+02 -.389E+02 0.129E+02 0.668E-12 -.121E-12 -.547E-12 -.316E+02 0.389E+02 -.129E+02 0.841E-02 0.770E-01 0.407E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.38738 5.09988 7.50429 -0.161466 -0.072059 0.169384 2.20334 6.02810 8.02198 -0.071262 0.070712 0.149991 2.63562 6.03832 1.46297 0.232256 -0.114600 -0.218157 2.41561 4.19038 5.18638 0.081888 -0.052754 0.041772 3.51020 3.98587 6.26647 0.076725 0.083089 -0.022158 4.29302 1.62104 6.23824 -0.022233 -0.082370 -0.017660 0.74789 2.69186 6.72643 0.157482 -0.111529 0.148183 1.19874 3.19528 5.25139 -0.083619 0.045749 0.015506 7.86865 3.61008 8.54511 0.028965 -0.099761 -0.048087 8.34674 2.54254 7.41479 -0.056243 -0.130351 -0.052947 7.34507 6.21684 7.44953 0.052387 -0.073621 -0.047557 7.02488 4.94282 8.33240 0.164467 -0.011883 0.001805 6.68153 6.49068 4.71045 -0.005389 0.004425 0.137496 7.46377 5.83793 5.90891 0.081923 -0.024105 0.038595 8.46576 8.26040 3.95706 -0.162863 0.116333 -0.019212 6.99918 7.94927 4.31433 -0.050820 0.063196 0.107396 7.79298 1.05140 2.09260 0.043539 0.008080 -0.054457 8.64987 0.59108 3.27640 -0.149868 -0.032573 -0.047436 3.71644 4.38634 8.62567 -0.014509 -0.005198 0.029266 4.31728 6.03458 7.17880 -0.115427 0.070323 0.215218 2.07629 7.12087 7.21809 -0.002581 -0.074129 -0.048723 1.94490 4.86953 1.54302 -0.025819 0.169525 -0.075420 2.10938 6.91145 2.34031 0.118209 0.062486 -0.007209 3.91445 5.80585 1.86684 -0.060808 -0.051591 -0.089837 2.92361 3.98435 3.93957 0.300667 0.123447 0.053332 2.05488 5.49869 5.24046 -0.141852 0.036389 -0.060149 4.68769 4.25628 5.65332 -0.053668 0.126188 -0.092402 4.89079 1.90430 5.06440 0.019456 0.026698 0.058797 3.49501 0.55403 6.03070 -0.033518 0.038571 0.094777 5.21581 1.24509 7.15034 -0.192777 0.061579 0.049472 1.28411 1.45942 6.84007 -0.112819 -0.037199 -0.023990 1.40737 3.52621 7.60553 -0.064436 -0.011340 -0.006731 1.70429 2.10924 4.61788 -0.006982 -0.186560 0.087850 0.21788 3.73985 4.48953 0.042327 -0.000343 0.138854 6.95425 2.86608 0.21188 -0.042651 0.127953 -0.003293 8.89609 3.87648 0.35588 -0.015126 -0.016195 0.052486 8.48377 1.40364 8.16788 -0.008869 0.160836 0.046711 7.37832 2.28306 6.51979 0.108909 0.151164 -0.027223 6.39314 7.15343 7.67262 0.057397 -0.091079 -0.051798 -0.52469 6.75426 7.89797 0.029416 -0.024897 -0.087137 6.85803 5.42818 0.56050 -0.033679 0.059109 -0.023545 5.86779 4.44457 7.87623 -0.081989 -0.162214 0.106713 6.97730 5.68595 3.64332 -0.104458 -0.030317 0.035148 5.34315 6.46328 4.88541 -0.082977 0.128021 0.180966 7.15730 4.51179 5.80950 0.108236 0.080479 -0.046634 -0.25653 5.95518 5.61503 0.022764 0.029814 0.021145 0.19896 8.30264 5.08953 -0.038712 0.016891 -0.106311 -0.14979 7.26611 3.15005 0.246073 -0.033584 -0.241839 6.57952 8.79852 5.29722 0.038796 -0.250493 0.020009 6.23674 8.14057 3.20026 -0.127446 0.082252 0.014176 7.66335 0.02222 1.20143 -0.080010 0.005860 -0.108488 6.56063 1.50054 2.47271 0.038302 -0.047584 -0.007597 0.89831 0.63382 2.80819 0.003100 -0.059274 0.059175 8.45298 1.50369 4.27724 -0.282926 -0.138500 -0.250260 2.61061 6.61797 0.22408 0.138255 0.079917 -0.166278 3.55780 2.67630 6.78261 0.134400 0.058882 -0.016593 1.23462 5.54166 8.12000 0.139344 -0.078171 0.123207 8.34140 1.88165 1.63626 0.022519 0.016303 -0.128304 ----------------------------------------------------------------------------------- total drift: -0.001191 0.012761 0.008140 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.5924715439 eV energy without entropy= -319.6080536000 energy(sigma->0) = -319.59766556 d Force = 0.6611810E-01[ 0.379E-01, 0.943E-01] d Energy = 0.6608866E-01 0.294E-04 d Force = 0.2509708E+02[ 0.250E+02, 0.252E+02] d Ewald = 0.2509756E+02-0.483E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.066089 1 .order -0.066118 -0.094319 -0.037918 (g-gl).g = 0.165E+00 g.g = 0.205E+00 gl.gl = 0.245E+00 g(Force) = 0.205E+00 g(Stress)= 0.000E+00 ortho = 0.873E-02 gamma = 0.67199 trial = 0.44813 opt step = 0.74941 (harmonic = 0.74941) maximal distance =0.04522737 next E = -319.605247 (d E = -0.07886) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5720003E-01 (-0.3626950E+01) number of electron 337.9999987 magnetization augmentation part 48.3673029 magnetization free energy = -0.319535276033E+03 energy without entropy= -0.319551718212E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 2) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) :-0.6847807E-01 (-0.8103283E-01) number of electron 337.9999987 magnetization augmentation part 48.3736362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8911 0.8911 free energy = -0.319603754107E+03 energy without entropy= -0.319620156741E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 3) --------------------------------------- eigenvalue-minimisations : 3873 total energy-change (2. order) :-0.1053096E-03 (-0.1148930E-02) number of electron 337.9999987 magnetization augmentation part 48.3686470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5366 1.0271 2.0461 free energy = -0.319603859416E+03 energy without entropy= -0.319620216064E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 4) --------------------------------------- eigenvalue-minimisations : 3684 total energy-change (2. order) :-0.1438857E-02 (-0.1039103E-02) number of electron 337.9999987 magnetization augmentation part 48.3661696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2917 2.3189 0.9183 0.6378 free energy = -0.319605298274E+03 energy without entropy= -0.319621619416E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 5) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.9679018E-04 (-0.1803111E-03) number of electron 337.9999987 magnetization augmentation part 48.3666449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 2.4450 0.9021 0.8792 0.8792 free energy = -0.319605201484E+03 energy without entropy= -0.319621566718E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 6) --------------------------------------- eigenvalue-minimisations : 3846 total energy-change (2. order) : 0.1551483E-03 (-0.9308329E-04) number of electron 337.9999987 magnetization augmentation part 48.3667774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2733 2.4475 0.9797 0.9797 0.9797 0.9797 free energy = -0.319605046335E+03 energy without entropy= -0.319621480867E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 7) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) : 0.3591413E-05 (-0.1775102E-04) number of electron 337.9999987 magnetization augmentation part 48.3673780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 2.5011 0.9758 0.9758 1.2779 1.1870 0.8094 free energy = -0.319605042744E+03 energy without entropy= -0.319621557187E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 8) --------------------------------------- eigenvalue-minimisations : 2226 total energy-change (2. order) : 0.2065051E-05 (-0.8884274E-06) number of electron 337.9999987 magnetization augmentation part 48.3673780 magnetization free energy = -0.319605040679E+03 energy without entropy= -0.319621637404E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4480 2 -57.6490 3 -60.4540 4 -58.6899 5 -58.5061 6 -60.7535 7 -59.1496 8 -58.9839 9 -59.1512 10 -59.1725 11 -59.1635 12 -59.0550 13 -58.8946 14 -59.0819 15 -58.6647 16 -58.7508 17 -57.7146 18 -58.3867 19 -81.3305 20 -81.4270 21 -80.9503 22 -81.3934 23 -81.3970 24 -81.0587 25 -81.5143 26 -81.8098 27 -81.5712 28 -81.6528 29 -81.3262 30 -81.4702 31 -81.7870 32 -82.3161 33 -81.6254 34 -81.8627 35 -81.7960 36 -82.1327 37 -81.6735 38 -82.0011 39 -81.9016 40 -82.0886 41 -81.7403 42 -81.9729 43 -81.6236 44 -81.7207 45 -82.0863 46 -82.0470 47 -81.5162 48 -81.6681 49 -81.7146 50 -81.6620 51 -80.9923 52 -80.9428 53 -81.4439 54 -81.5479 55 -77.1540 56 -77.5415 57 -38.3063 58 -38.0025 E-fermi 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Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 605.88150 605.88150 605.88150 Ewald -1281.86849 -2772.19291 -5218.86105 126.11027 404.90909 -179.75575 Hartree 7091.28042 5785.46068 3565.98576 147.79637 223.55652 -178.32923 E(xc) -1775.41309 -1775.37461 -1775.80368 -0.18745 0.88072 -0.06045 Local -11008.63445 -8216.28936 -3562.78322 -279.59250 -572.47619 375.06914 n-local -1554.27987 -1550.83054 -1550.80001 -1.66609 3.34622 1.71126 augment 646.28389 647.79582 648.96885 0.72069 -7.66687 -2.50342 Kinetic 7262.67480 7244.76700 7252.18078 11.32668 -54.81861 -16.58696 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -14.0752780 -30.7824129 -35.2310650 4.5079630 -2.2691151 -0.4554173 in kB -30.5294116 -66.7673459 -76.4165146 9.7778144 -4.9217322 -0.9878045 external PRESSURE = -57.9044240 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.885E+02 -.233E+02 -.307E+02 -.984E+02 0.221E+02 0.258E+02 0.983E+01 0.962E+00 0.513E+01 -.780E-03 0.417E-02 0.595E-03 0.667E+02 -.307E+02 -.807E+02 -.707E+02 0.207E+02 0.797E+02 0.399E+01 0.102E+02 0.116E+01 0.437E-03 0.412E-03 0.236E-02 -.298E+02 -.751E+02 -.181E+02 0.302E+02 0.747E+02 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----------------------------------------------------------------------------------- 3.38394 5.09969 7.50843 -0.040971 -0.159334 0.266362 2.20194 6.02552 8.02910 0.013467 0.124355 0.129168 2.64097 6.05163 1.47008 0.332654 -0.454791 -0.386887 2.41776 4.18910 5.18914 0.138388 -0.192544 0.141913 3.51265 3.98895 6.27250 0.037525 -0.035253 -0.096973 4.30319 1.62590 6.23932 -0.268180 -0.189068 -0.005106 0.74991 2.69276 6.72897 0.169078 -0.251646 0.062751 1.19995 3.19504 5.25517 0.051758 -0.171659 -0.055140 7.87034 3.61293 8.54627 -0.004116 -0.199324 -0.115173 8.34610 2.54364 7.41044 0.151428 -0.109795 0.206792 7.34503 6.21615 7.44845 -0.035431 -0.137070 -0.130114 7.02342 4.94165 8.33127 0.324072 0.099385 0.073197 6.67647 6.49036 4.71190 0.025973 0.034017 0.230925 7.46088 5.83435 5.91048 0.126717 0.109817 -0.109117 8.46064 8.25531 3.95097 -0.037695 0.193197 0.036033 6.99687 7.94761 4.31526 -0.102364 0.196485 0.212683 7.78437 1.04280 2.08208 -0.029433 0.007861 -0.099082 8.64373 0.58374 3.26324 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6.78700 0.184309 0.110645 -0.082850 1.23803 5.53847 8.12923 0.016590 -0.128035 0.150438 8.33034 1.87391 1.62403 0.020111 0.000800 -0.114407 ----------------------------------------------------------------------------------- total drift: -0.000524 0.006134 0.008935 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.6050406787 eV energy without entropy= -319.6216374045 energy(sigma->0) = -319.61057292 d Force = 0.1266091E-01[-0.169E-03, 0.255E-01] d Energy = 0.1256913E-01 0.918E-04 d Force = 0.1673212E+02[ 0.167E+02, 0.168E+02] d Ewald = 0.1673228E+02-0.156E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1348265E+00 (-0.1021578E+02) number of electron 337.9999978 magnetization augmentation part 48.3704296 magnetization free energy = -0.319470216216E+03 energy without entropy= -0.319487097846E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 2) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) :-0.1975464E+00 (-0.2286496E+00) number of electron 337.9999978 magnetization augmentation part 48.3853665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8898 0.8898 free energy = -0.319667762628E+03 energy without entropy= -0.319685045813E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 3) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) : 0.5279423E-03 (-0.3022844E-02) number of electron 337.9999978 magnetization augmentation part 48.3724880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5402 1.0117 2.0687 free energy = -0.319667234686E+03 energy without entropy= -0.319684550342E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 4) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) :-0.3818848E-02 (-0.2735406E-02) number of electron 337.9999978 magnetization augmentation part 48.3662130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2834 2.3099 0.9147 0.6255 free energy = -0.319671053534E+03 energy without entropy= -0.319688410308E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 5) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.1135531E-03 (-0.5505997E-03) number of electron 337.9999978 magnetization augmentation part 48.3675657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2834 2.4394 0.9025 0.8958 0.8958 free energy = -0.319670939981E+03 energy without entropy= -0.319688440508E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 6) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.4364673E-03 (-0.2449622E-03) number of electron 337.9999978 magnetization augmentation part 48.3675177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2823 2.4460 1.0240 1.0240 0.9588 0.9588 free energy = -0.319670503514E+03 energy without entropy= -0.319688216606E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 7) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.2172912E-04 (-0.5362601E-04) number of electron 337.9999978 magnetization augmentation part 48.3693015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2629 2.4738 0.9692 0.9692 1.1825 1.1825 0.8006 free energy = -0.319670481785E+03 energy without entropy= -0.319688435274E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 8) --------------------------------------- eigenvalue-minimisations : 2973 total energy-change (2. order) : 0.9969346E-05 (-0.2600879E-05) number of electron 337.9999978 magnetization augmentation part 48.3693015 magnetization free energy = -0.319670471815E+03 energy without entropy= -0.319688662404E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4398 2 -57.6566 3 -60.4727 4 -58.6744 5 -58.5046 6 -60.7640 7 -59.1532 8 -58.9798 9 -59.1613 10 -59.1828 11 -59.1692 12 -59.0527 13 -58.8819 14 -59.0830 15 -58.6427 16 -58.7638 17 -57.6907 18 -58.3729 19 -81.3607 20 -81.3855 21 -80.9501 22 -81.4396 23 -81.2829 24 -81.1461 25 -81.5094 26 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7253.64809 10.46306 -54.32251 -16.63114 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -14.2128938 -30.7449844 -34.6982412 4.4458462 -2.5513229 0.1460321 in kB -30.8279015 -66.6861630 -75.2608145 9.6430827 -5.5338435 0.3167449 external PRESSURE = -57.5916264 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.051769 0.000256 0.146311 7.63533 -0.00074 1.16975 -0.044511 0.043083 -0.029987 6.53382 1.47385 2.44199 0.110933 -0.012618 -0.001970 0.88184 0.61674 2.76759 -0.123753 -0.065994 0.127062 8.44556 1.50110 4.23371 -0.263564 -0.098935 -0.202519 2.62714 6.61836 0.22328 0.174342 0.140716 0.015311 3.56603 2.67704 6.79184 0.131487 0.131459 -0.108022 1.24379 5.53034 8.14737 -0.116185 -0.133462 0.197019 8.31352 1.86179 1.60207 0.009334 -0.036939 -0.080326 ----------------------------------------------------------------------------------- total drift: 0.000279 -0.000072 0.007694 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.6704718153 eV energy without entropy= -319.6886624044 energy(sigma->0) = -319.67653534 d Force = 0.6551598E-01[ 0.450E-01, 0.860E-01] d Energy = 0.6543114E-01 0.848E-04 d Force = 0.2145391E+02[ 0.216E+02, 0.213E+02] d Ewald = 0.2145472E+02-0.810E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.065431 1 .order -0.065516 -0.086012 -0.045020 (g-gl).g = 0.190E+00 g.g = 0.170E+00 gl.gl = 0.205E+00 g(Force) = 0.170E+00 g(Stress)= 0.000E+00 ortho =-0.562E-03 gamma = 0.92776 trial = 0.50839 opt step = 1.06672 (harmonic = 1.06672) maximal distance =0.06707460 next E = -319.695278 (d E = -0.09024) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2168500E+00 (-0.1232618E+02) number of electron 337.9999979 magnetization augmentation part 48.3710021 magnetization free energy = -0.319453631799E+03 energy without entropy= -0.319472511153E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 2) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) :-0.2387566E+00 (-0.2763362E+00) number of electron 337.9999979 magnetization augmentation part 48.3904358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8869 0.8869 free energy = -0.319692388445E+03 energy without entropy= -0.319711895939E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 3) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) : 0.9193555E-03 (-0.3702828E-02) number of electron 337.9999979 magnetization augmentation part 48.3743304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5326 1.0076 2.0577 free energy = -0.319691469089E+03 energy without entropy= -0.319711382907E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 4) --------------------------------------- eigenvalue-minimisations : 3873 total energy-change (2. order) :-0.4351611E-02 (-0.3271676E-02) number of electron 337.9999979 magnetization augmentation part 48.3665095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2837 2.3064 0.9049 0.6399 free energy = -0.319695820701E+03 energy without entropy= -0.319717000963E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 5) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.1868216E-03 (-0.6484831E-03) number of electron 337.9999979 magnetization augmentation part 48.3682211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 2.4420 0.8993 0.9088 0.9088 free energy = -0.319695633879E+03 energy without entropy= -0.319717749118E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 6) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.6662725E-03 (-0.2752965E-03) number of electron 337.9999979 magnetization augmentation part 48.3682466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2435 2.4296 0.9077 0.9077 0.9862 0.9862 free energy = -0.319694967607E+03 energy without entropy= -0.319718715297E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 7) --------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) : 0.1909468E-03 (-0.4465853E-04) number of electron 337.9999979 magnetization augmentation part 48.3693241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0548 2.4303 0.9796 0.9796 0.8985 0.8985 0.1421 free energy = -0.319694776660E+03 energy without entropy= -0.319719747809E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 8) --------------------------------------- eigenvalue-minimisations : 4125 total energy-change (2. order) :-0.3008025E-03 (-0.1918514E-04) number of electron 337.9999979 magnetization augmentation part 48.3695029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2677 1.6018 2.4491 0.9432 0.9432 1.1082 1.1082 0.7202 free energy = -0.319695077462E+03 energy without entropy= -0.319717588825E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 9) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) :-0.1989213E-03 (-0.6582599E-04) number of electron 337.9999979 magnetization augmentation part 48.3703797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 2.4505 2.4596 1.0171 1.0171 1.1571 1.1571 0.8004 0.8004 free energy = -0.319695276384E+03 energy without entropy= -0.319715026056E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 10) --------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) :-0.7014096E-04 (-0.3731086E-04) number of electron 337.9999979 magnetization augmentation part 48.3697801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4032 2.7143 2.4961 1.1285 1.1285 1.3068 1.1808 0.9438 0.9438 0.7863 free energy = -0.319695346525E+03 energy without entropy= -0.319713589936E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 11) --------------------------------------- eigenvalue-minimisations : 3666 total energy-change (2. order) :-0.3048520E-04 (-0.6666521E-05) number of electron 337.9999979 magnetization augmentation part 48.3701181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4299 2.8310 2.4915 1.8364 1.0428 1.0428 1.2706 1.0276 1.0276 0.8644 0.8644 free energy = -0.319695377010E+03 energy without entropy= -0.319712662765E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 12) --------------------------------------- eigenvalue-minimisations : 3639 total energy-change (2. order) :-0.1684237E-04 (-0.7259441E-05) number of electron 337.9999979 magnetization augmentation part 48.3698891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4551 2.8648 2.6099 2.1937 1.3141 1.3141 1.0330 1.0330 1.0448 0.8126 0.8930 0.8930 free energy = -0.319695393852E+03 energy without entropy= -0.319711818259E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 13) --------------------------------------- eigenvalue-minimisations : 3657 total energy-change (2. order) :-0.1651393E-04 (-0.6257248E-05) number of electron 337.9999979 magnetization augmentation part 48.3699370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4577 2.8905 2.5957 2.5957 1.6908 1.3592 1.0308 1.0308 0.8755 0.8755 0.9457 0.8702 0.7324 free energy = -0.319695410366E+03 energy without entropy= -0.319711228763E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 14) --------------------------------------- eigenvalue-minimisations : 2640 total energy-change (2. order) :-0.1723092E-04 (-0.1701600E-05) number of electron 337.9999979 magnetization augmentation part 48.3698951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5238 2.9177 3.3375 2.6617 2.0851 1.0676 1.0676 1.2332 0.9522 0.9522 1.0078 0.8695 0.8695 0.7880 free energy = -0.319695427597E+03 energy without entropy= -0.319710659984E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 15) --------------------------------------- eigenvalue-minimisations : 3477 total energy-change (2. order) :-0.2562599E-04 (-0.6217476E-05) number of electron 337.9999979 magnetization augmentation part 48.3699230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3951 2.8900 2.5540 2.5540 1.9528 1.3922 1.0495 1.0495 0.9134 0.9134 1.0063 0.7810 0.8993 0.8993 0.6768 free energy = -0.319695453223E+03 energy without entropy= -0.319710196135E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 16) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.1903726E-04 (-0.4787866E-05) number of electron 337.9999979 magnetization augmentation part 48.3699187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3354 2.8888 2.7144 2.5451 2.0130 1.3745 1.0515 1.0515 0.9232 0.9232 1.0101 0.7892 0.8966 0.8966 0.8266 0.1260 free energy = -0.319695434186E+03 energy without entropy= -0.319710612652E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 17) --------------------------------------- eigenvalue-minimisations : 2244 total energy-change (2. order) : 0.2828645E-05 (-0.1117233E-05) number of electron 337.9999979 magnetization augmentation part 48.3699187 magnetization free energy = -0.319695431357E+03 energy without entropy= -0.319710677075E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test 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2.00000 162 -3.8182 2.00000 163 -3.5715 2.00000 164 -3.4620 2.00000 165 -3.2040 2.00000 166 -3.0819 2.00000 167 -2.7951 2.00342 168 -2.7507 2.00829 169 -2.4800 1.99727 170 3.5118 0.00000 171 3.8102 0.00000 172 4.0751 0.00000 173 4.1560 0.00000 174 4.5304 0.00000 175 4.5815 0.00000 176 4.7327 0.00000 177 4.8227 0.00000 178 4.9131 0.00000 179 5.2009 0.00000 180 5.2811 0.00000 181 5.6102 0.00000 182 5.6293 0.00000 183 5.8222 0.00000 184 6.0884 0.00000 185 6.3620 0.00000 186 6.5602 0.00000 187 6.6677 0.00000 188 6.7451 0.00000 189 6.8642 0.00000 190 7.0695 0.00000 191 7.1141 0.00000 192 7.2266 0.00000 193 7.3242 0.00000 194 7.3734 0.00000 195 7.4958 0.00000 196 7.6705 0.00000 197 7.7495 0.00000 198 7.8596 0.00000 199 7.9017 0.00000 200 7.9395 0.00000 201 8.0041 0.00000 202 8.1998 0.00000 203 8.2310 0.00000 204 8.4050 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.3829 2.00000 2 -28.2669 2.00000 3 -28.1863 2.00000 4 -28.0143 2.00000 5 -27.9389 2.00000 6 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0.239E+03 -.339E+02 -.106E+01 -.428E+02 0.958E-02 -.685E-02 0.196E-01 -.164E+03 0.186E+03 0.346E+03 0.182E+03 -.226E+03 -.378E+03 -.182E+02 0.405E+02 0.329E+02 0.536E-02 -.190E-01 -.320E-02 0.186E+03 -.176E+03 -.181E+03 -.202E+03 0.211E+03 0.221E+03 0.164E+02 -.359E+02 -.402E+02 -.889E-02 0.496E-03 0.126E-01 0.413E+03 -.711E+02 0.389E+03 -.446E+03 0.798E+02 -.433E+03 0.329E+02 -.873E+01 0.437E+02 -.147E-01 -.931E-02 0.249E-02 0.757E+02 0.186E+03 0.250E+03 -.821E+02 -.225E+03 -.286E+03 0.637E+01 0.392E+02 0.357E+02 -.373E-02 -.151E-01 -.208E-01 0.435E+03 -.167E+03 0.675E+02 -.484E+03 0.184E+03 -.540E+02 0.493E+02 -.177E+02 -.135E+02 -.238E-01 0.110E-01 0.361E-02 -.474E+03 -.334E+02 0.325E+03 0.525E+03 0.350E+02 -.343E+03 -.504E+02 -.163E+01 0.183E+02 0.278E-01 0.185E-02 -.436E-02 0.849E+02 -.168E+03 0.253E+02 -.926E+02 0.205E+03 0.124E+02 0.748E+01 -.372E+02 -.378E+02 0.137E-02 0.187E-01 0.238E-01 -.478E+02 -.370E+03 -.742E+02 0.597E+02 0.411E+03 0.670E+02 -.116E+02 -.404E+02 0.743E+01 0.917E-03 -.117E-01 -.975E-02 0.419E+02 0.188E+03 -.261E+03 -.631E+02 -.196E+03 0.297E+03 0.213E+02 0.798E+01 -.360E+02 0.165E-02 0.116E-01 0.129E-02 0.433E+02 0.338E+01 -.305E+02 -.492E+02 -.647E+01 0.313E+02 0.566E+01 0.296E+01 -.613E+00 0.348E-02 0.103E-02 -.136E-03 -.397E+02 -.415E+02 0.161E+02 0.427E+02 0.461E+02 -.188E+02 -.299E+01 -.468E+01 0.262E+01 0.187E-02 0.372E-02 -.237E-02 ----------------------------------------------------------------------------------------------- 0.319E+02 -.263E+02 0.183E+02 -.391E-12 -.767E-12 -.163E-12 -.319E+02 0.263E+02 -.184E+02 -.101E-01 0.170E-01 0.584E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.37053 5.09087 7.53571 0.284151 0.053963 0.000577 2.19806 6.02345 8.05914 0.111798 -0.093140 -0.197482 2.67563 6.07194 1.47354 -0.252558 0.231695 0.113541 2.43194 4.17500 5.20550 -0.032354 0.245075 -0.057086 3.52260 3.99728 6.28732 -0.090377 -0.234982 -0.034653 4.32279 1.63216 6.24263 -0.285084 0.215803 0.107603 0.76523 2.68276 6.74053 -0.259771 0.043986 -0.285772 1.20657 3.18543 5.26476 0.422615 -0.414474 0.058941 7.87568 3.61203 8.54417 -0.001259 -0.018927 -0.060992 8.35178 2.54159 7.40679 0.418677 0.288789 0.321342 7.34310 6.20683 7.43820 0.011605 0.005399 -0.145213 7.03527 4.94290 8.33131 -0.378932 -0.066572 0.032563 6.66117 6.49103 4.72855 -0.159146 0.124522 -0.042936 7.45791 5.82824 5.91001 0.018959 0.194190 -0.313300 8.44191 8.24854 3.93281 0.405027 -0.362810 -0.435400 6.98401 7.95225 4.32928 0.076931 -0.187796 -0.233966 7.75458 1.01496 2.04242 -0.091194 -0.110587 -0.239764 8.61861 0.56402 3.22390 0.101067 -0.015966 -0.230992 3.71582 4.36825 8.64324 -0.191070 -0.047306 0.203842 4.29964 6.04098 7.23990 -0.004939 0.024795 0.053304 2.05396 7.10292 7.24190 -0.066106 -0.019081 -0.177370 1.94543 4.93507 1.61598 -0.009507 0.062886 -0.243130 2.17794 6.99449 2.33177 0.177644 -0.000494 -0.082691 3.94136 5.82350 1.86916 0.211495 -0.130059 -0.072883 2.96069 3.98279 3.96600 0.168268 -0.009346 0.028133 2.05563 5.48482 5.25486 -0.153319 -0.018985 -0.062236 4.69427 4.27625 5.66675 -0.082598 0.195201 0.091859 4.91292 1.94270 5.07147 -0.027510 -0.210106 0.079759 3.53529 0.55076 6.04322 0.171810 0.219453 0.054321 5.24517 1.29307 7.16057 0.003133 -0.212625 0.065585 1.28241 1.45047 6.84779 0.133866 -0.238535 0.147604 1.41213 3.53302 7.59855 0.073042 -0.009393 0.298480 1.72126 2.08161 4.63415 -0.287799 0.197413 0.099018 0.22817 3.72941 4.51855 -0.089897 -0.007505 -0.065841 6.96356 2.85976 0.20313 -0.086075 0.228501 0.047775 8.89636 3.88705 0.36363 0.018020 -0.080182 -0.012237 8.48293 1.41961 8.17946 -0.054869 -0.117792 -0.072954 7.40329 2.30258 6.50250 -0.125653 -0.113654 -0.206324 6.39207 7.14777 7.65468 0.018576 -0.137441 -0.026116 -0.52954 6.75457 7.85794 0.281855 0.033265 0.129963 6.84882 5.44656 0.54765 0.172106 0.022246 0.100133 5.86250 4.43589 7.89931 0.207512 -0.075592 -0.046235 6.92983 5.68665 3.64912 -0.212933 0.051810 0.189613 5.32290 6.49423 4.92969 0.010209 0.036122 0.136590 7.15977 4.50768 5.80546 0.082691 -0.096654 -0.039821 -0.27070 5.96767 5.58339 0.014016 -0.037004 0.133143 0.22275 8.29353 5.03492 -0.249608 0.060558 -0.231425 -0.18497 7.23436 3.10760 -0.038445 0.436750 0.164085 6.60901 8.79832 5.31919 -0.088888 -0.035873 0.231018 6.19652 8.16444 3.22706 0.012273 -0.054720 0.256307 7.61586 -0.01586 1.14780 -0.012359 0.076511 0.022124 6.51699 1.45538 2.42131 0.133782 0.028986 0.001746 0.87012 0.60448 2.74131 -0.208166 -0.058893 0.171491 8.43766 1.49672 4.20077 -0.249165 0.058628 -0.043571 2.63966 6.62001 0.22111 0.218608 0.150532 0.248408 3.57348 2.67870 6.79715 0.083260 0.134019 -0.136437 1.25011 5.52141 8.16728 -0.256384 -0.131723 0.250593 8.29505 1.84849 1.57795 0.002974 -0.072879 -0.042635 ----------------------------------------------------------------------------------- total drift: 0.002197 0.005378 0.004010 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.6954313571 eV energy without entropy= -319.7106770753 energy(sigma->0) = -319.70051326 d Force = 0.2492140E-01[ 0.401E-03, 0.494E-01] d Energy = 0.2495954E-01-0.381E-04 d Force = 0.2382738E+02[ 0.240E+02, 0.237E+02] d Ewald = 0.2382875E+02-0.137E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.8415042E-01 (-0.7593606E+01) number of electron 337.9999970 magnetization augmentation part 48.3759114 magnetization free energy = -0.319611283764E+03 energy without entropy= -0.319628009173E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 2) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) :-0.1422754E+00 (-0.1674139E+00) number of electron 337.9999970 magnetization augmentation part 48.3851260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8947 0.8947 free energy = -0.319753559191E+03 energy without entropy= -0.319771638650E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 3) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) : 0.2634100E-03 (-0.2377897E-02) number of electron 337.9999970 magnetization augmentation part 48.3761266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5429 1.0232 2.0626 free energy = -0.319753295781E+03 energy without entropy= -0.319772659182E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 4) --------------------------------------- eigenvalue-minimisations : 3882 total energy-change (2. order) :-0.2440099E-02 (-0.2267288E-02) number of electron 337.9999970 magnetization augmentation part 48.3724126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2825 2.3133 0.9236 0.6105 free energy = -0.319755735880E+03 energy without entropy= -0.319779068649E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 5) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) : 0.6427917E-03 (-0.4667445E-03) number of electron 337.9999970 magnetization augmentation part 48.3732571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1878 2.3812 0.9119 0.7291 0.7291 free energy = -0.319755093088E+03 energy without entropy= -0.319780574740E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 6) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) : 0.3194195E-04 (-0.3897123E-04) number of electron 337.9999970 magnetization augmentation part 48.3731375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9462 2.3778 0.9001 0.7128 0.7128 0.0274 free energy = -0.319755061147E+03 energy without entropy= -0.319780617705E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 7) --------------------------------------- eigenvalue-minimisations : 2532 total energy-change (2. order) :-0.2405759E-04 (-0.1509009E-05) number of electron 337.9999970 magnetization augmentation part 48.3732791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0789 2.4090 0.9210 1.0002 1.0002 0.5715 0.5715 free energy = -0.319755085204E+03 energy without entropy= -0.319780613001E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 8) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) :-0.3463260E-02 (-0.9920644E-03) number of electron 337.9999970 magnetization augmentation part 48.3743328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1020 2.4207 1.2172 1.2172 0.6426 0.6426 0.9048 0.6689 free energy = -0.319758548464E+03 energy without entropy= -0.319783972312E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 9) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) :-0.5358991E-03 (-0.1410699E-03) number of electron 337.9999970 magnetization augmentation part 48.3742135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0007 2.4271 1.3020 1.3020 0.6359 0.6359 0.9251 0.5932 0.1841 free energy = -0.319759084363E+03 energy without entropy= -0.319784739332E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 10) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) :-0.7597099E-03 (-0.1932756E-04) number of electron 337.9999970 magnetization augmentation part 48.3744028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9289 2.4282 1.2912 1.2912 0.9246 0.6314 0.6314 0.5910 0.3069 0.2639 free energy = -0.319759844073E+03 energy without entropy= -0.319785720214E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 11) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.3378991E-02 (-0.1325664E-02) number of electron 337.9999970 magnetization augmentation part 48.3723568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1787 2.4490 2.4535 1.4277 1.4277 0.5992 0.5992 0.9164 0.6924 0.6111 0.6111 free energy = -0.319756465083E+03 energy without entropy= -0.319776586340E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 12) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) :-0.2984821E-03 (-0.9153521E-03) number of electron 337.9999970 magnetization augmentation part 48.3714040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4992 5.8642 2.4324 1.5868 1.5868 0.5951 0.5951 0.8186 0.8213 0.8213 0.6849 0.6849 free energy = -0.319756763565E+03 energy without entropy= -0.319773781128E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 13) --------------------------------------- eigenvalue-minimisations : 3810 total energy-change (2. order) :-0.3448512E-03 (-0.1738510E-03) number of electron 337.9999970 magnetization augmentation part 48.3729999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7476 9.1451 2.4423 1.7423 1.7423 0.5950 0.5950 0.9638 0.9638 0.8793 0.6280 0.6280 0.6464 free energy = -0.319757108416E+03 energy without entropy= -0.319771263028E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 14) --------------------------------------- eigenvalue-minimisations : 4188 total energy-change (2. order) :-0.2388057E-02 (-0.1875378E-03) number of electron 337.9999970 magnetization augmentation part 48.3726207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4082 3.1437 3.1437 2.4894 1.7036 1.7036 0.5954 0.5954 1.0206 1.0206 0.8914 0.6513 0.6513 0.6961 free energy = -0.319759496472E+03 energy without entropy= -0.319771931985E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 15) --------------------------------------- eigenvalue-minimisations : 4035 total energy-change (2. order) : 0.3515687E-02 (-0.7941732E-03) number of electron 337.9999970 magnetization augmentation part 48.3730550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 3.3299 3.3299 2.4944 1.6073 1.6073 0.5954 0.5954 1.1166 1.1166 0.8092 0.8092 0.6493 0.6493 0.5849 free energy = -0.319755980785E+03 energy without entropy= -0.319773374579E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 16) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) : 0.2299425E-03 (-0.3678772E-03) number of electron 337.9999970 magnetization augmentation part 48.3737346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3947 3.7221 3.7221 2.5239 1.4692 1.4692 0.5955 0.5955 1.2196 1.2196 0.9112 0.9112 0.6490 0.6490 0.6319 0.6319 free energy = -0.319755750843E+03 energy without entropy= -0.319776527476E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 17) --------------------------------------- eigenvalue-minimisations : 3981 total energy-change (2. order) : 0.7945830E-03 (-0.1158572E-03) number of electron 337.9999970 magnetization augmentation part 48.3738377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3864 4.1733 4.1733 2.5156 1.3093 1.3093 0.5955 0.5955 1.2584 1.2052 0.8651 0.8651 0.6933 0.6933 0.6880 0.6880 0.5541 free energy = -0.319754956260E+03 energy without entropy= -0.319779432538E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 18) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) : 0.1026689E-02 (-0.7716571E-04) number of electron 337.9999970 magnetization augmentation part 48.3739031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3081 4.0153 4.0153 2.5132 1.3471 1.3471 0.5955 0.5955 1.2756 1.1993 0.8612 0.8612 0.7445 0.7445 0.6815 0.6815 0.5678 0.1920 free energy = -0.319753929570E+03 energy without entropy= -0.319781105021E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 19) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) :-0.5390670E-03 (-0.3822663E-04) number of electron 337.9999970 magnetization augmentation part 48.3738881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2264 2.5523 2.5523 1.8990 2.5211 1.5297 1.5297 1.4227 0.5955 0.5955 1.0742 0.7332 0.7332 0.8934 0.8934 0.6587 0.6587 0.6934 0.5384 free energy = -0.319754468637E+03 energy without entropy= -0.319780411976E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 20) --------------------------------------- eigenvalue-minimisations : 4458 total energy-change (2. order) :-0.1064501E-02 (-0.1228436E-03) number of electron 337.9999970 magnetization augmentation part 48.3738638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2667 4.8355 2.5041 1.7202 1.7202 1.6470 1.6470 1.3937 0.5955 0.5955 0.7859 0.7859 1.0512 0.8633 0.8633 0.6609 0.6609 0.6560 0.5410 0.5410 free energy = -0.319755533138E+03 energy without entropy= -0.319776272573E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 21) --------------------------------------- eigenvalue-minimisations : 4449 total energy-change (2. order) :-0.7205756E-03 (-0.2127799E-03) number of electron 337.9999970 magnetization augmentation part 48.3738892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3215 6.0638 2.4923 1.5903 1.5903 1.7668 1.7668 1.6877 0.5955 0.5955 0.6629 0.6629 0.9953 0.9420 0.9420 0.7717 0.7717 0.6423 0.6423 0.6938 0.5550 free energy = -0.319756253713E+03 energy without entropy= -0.319771680894E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 22) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) :-0.4474892E-03 (-0.1515082E-03) number of electron 337.9999970 magnetization augmentation part 48.3738323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3630 7.4456 2.5304 1.4544 1.4544 1.9049 1.9049 1.5634 0.5955 0.5955 0.6389 0.6389 1.0628 1.0628 1.0248 0.7096 0.7096 0.7306 0.7306 0.6557 0.6557 0.5542 free energy = -0.319756701203E+03 energy without entropy= -0.319770813436E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 23) --------------------------------------- eigenvalue-minimisations : 4890 total energy-change (2. order) :-0.5911743E-03 (-0.3777384E-04) number of electron 337.9999970 magnetization augmentation part 48.3739106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 8.4104 2.5472 2.0394 2.0394 1.3759 1.3759 1.4225 0.5955 0.5955 0.6946 0.6946 1.1288 1.1288 1.0363 0.7138 0.7138 0.6337 0.6337 0.7183 0.6455 0.6455 0.5602 free energy = -0.319757292377E+03 energy without entropy= -0.319770273590E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 24) --------------------------------------- eigenvalue-minimisations : 3909 total energy-change (2. order) :-0.6650597E-03 (-0.6469994E-04) number of electron 337.9999970 magnetization augmentation part 48.3740707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3197 8.3882 2.5462 1.3780 1.3780 2.0365 2.0365 1.4285 0.5955 0.5955 0.6938 0.6938 1.1258 1.1258 1.0356 0.7144 0.7144 0.6319 0.6319 0.7200 0.6519 0.6519 0.5589 0.0194 free energy = -0.319757957437E+03 energy without entropy= -0.319770455087E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 25) --------------------------------------- eigenvalue-minimisations : 3567 total energy-change (2. order) : 0.5010064E-04 (-0.3281585E-04) number of electron 337.9999970 magnetization augmentation part 48.3739863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2691 8.3871 2.5460 2.0358 2.0358 1.3782 1.3782 1.4181 0.5955 0.5955 1.1314 1.1314 0.6949 0.6949 1.0371 0.7141 0.7141 0.6292 0.6292 0.7222 0.6524 0.6524 0.5605 0.0734 0.0505 free energy = -0.319757907336E+03 energy without entropy= -0.319770448675E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 26) --------------------------------------- eigenvalue-minimisations : 2163 total energy-change (2. order) :-0.2564966E-04 (-0.2739765E-06) number of electron 337.9999970 magnetization augmentation part 48.3739908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2474 8.4260 2.5461 2.0401 2.0401 1.3765 1.3765 1.4609 0.5955 0.5955 1.1141 1.1141 0.6971 0.6971 1.0263 0.7046 0.7046 0.6355 0.6355 0.7209 0.6580 0.6580 0.5591 0.2942 0.2942 0.2142 free energy = -0.319757932986E+03 energy without entropy= -0.319770460971E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 27) --------------------------------------- eigenvalue-minimisations : 1983 total energy-change (2. order) :-0.1345295E-05 (-0.9722844E-07) number of electron 337.9999970 magnetization augmentation part 48.3739908 magnetization free energy = -0.319757934331E+03 energy without entropy= -0.319770461564E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 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0.410E+03 0.643E+02 -.121E+02 -.403E+02 0.795E+01 0.121E-01 -.955E-01 -.917E-01 0.449E+02 0.189E+03 -.260E+03 -.660E+02 -.197E+03 0.296E+03 0.210E+02 0.789E+01 -.363E+02 0.616E-02 0.117E+00 0.272E-01 0.431E+02 0.349E+01 -.310E+02 -.489E+02 -.651E+01 0.320E+02 0.558E+01 0.297E+01 -.662E+00 0.385E-01 0.131E-01 0.158E-03 -.397E+02 -.414E+02 0.153E+02 0.427E+02 0.460E+02 -.179E+02 -.298E+01 -.468E+01 0.262E+01 0.203E-01 0.361E-01 -.252E-01 ----------------------------------------------------------------------------------------------- 0.325E+02 -.264E+02 0.186E+02 0.327E-12 0.547E-12 -.636E-12 -.325E+02 0.261E+02 -.193E+02 0.370E-01 0.314E+00 0.680E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.36957 5.08818 7.54661 0.202076 0.070191 -0.053428 2.19824 6.02119 8.06807 0.003687 -0.178596 -0.166092 2.68556 6.08362 1.47667 -0.181039 0.320461 0.133010 2.43709 4.17316 5.21114 -0.045762 0.239933 -0.092529 3.52517 3.99697 6.29270 -0.081719 -0.046871 0.011280 4.32621 1.63798 6.24561 -0.016329 0.271974 0.155892 0.76732 2.67945 6.74073 -0.080195 0.066798 -0.102238 1.21574 3.17520 5.26950 0.182479 -0.108309 0.016815 7.87779 3.61137 8.54239 0.023601 0.126396 0.034703 8.36051 2.54524 7.41030 0.061257 0.179558 0.009402 7.34250 6.20319 7.43186 0.103909 0.076582 -0.068177 7.03415 4.94238 8.33183 -0.301573 -0.035644 -0.031853 6.65261 6.49323 4.73453 -0.160596 0.110894 -0.094583 7.45701 5.82881 5.90499 -0.035489 0.077302 -0.197039 8.44070 8.24023 3.91884 0.139996 -0.157360 -0.334325 6.98006 7.95120 4.33126 0.144112 -0.146821 -0.167863 7.74129 1.00215 2.02289 -0.020607 -0.050485 -0.159087 8.61015 0.55590 3.20464 0.001409 -0.040790 -0.196500 3.71231 4.36221 8.65169 -0.176123 -0.074172 0.239824 4.29377 6.04381 7.26023 0.132411 0.019964 -0.010603 2.04606 7.09677 7.24607 -0.066756 -0.037924 -0.168237 1.94542 4.95720 1.63407 -0.038902 0.015033 -0.241919 2.20158 7.02124 2.32892 0.159770 -0.019443 -0.035704 3.95246 5.82676 1.86833 0.180340 -0.142107 -0.037886 2.97617 3.98267 3.97439 0.080195 -0.036713 0.040050 2.05244 5.48143 5.25796 -0.133180 -0.086410 -0.065242 4.69449 4.28600 5.67216 -0.041918 0.176333 0.104039 4.91933 1.95111 5.07527 -0.043847 -0.216161 0.060416 3.55106 0.55430 6.04849 0.023231 0.106674 0.019614 5.25338 1.30454 7.16486 -0.011080 -0.219581 0.053891 1.28327 1.44435 6.85240 0.120274 -0.162697 0.155654 1.41443 3.53497 7.60136 0.032994 -0.123893 0.203076 1.72149 2.07620 4.64147 -0.220326 0.041371 -0.039926 0.22993 3.72620 4.52685 0.039137 -0.099471 -0.009811 6.96487 2.86230 0.20119 -0.090654 0.173062 0.058153 8.89675 3.88900 0.36608 0.002730 -0.097361 -0.035277 8.48170 1.42374 8.18162 -0.030672 -0.157486 -0.081991 7.40888 2.30721 6.49334 0.127730 -0.082934 0.051620 6.39226 7.14345 7.64858 0.007506 -0.105673 -0.015901 -0.52585 6.75529 7.84769 0.152128 -0.037197 0.119315 6.84858 5.45290 0.54562 0.199924 -0.012529 0.087154 5.86275 4.43085 7.90560 0.152377 -0.050600 -0.088771 6.91144 5.68734 3.65383 -0.224904 0.048818 0.149345 5.31615 6.50479 4.94614 0.021852 0.027888 0.130965 7.16233 4.50508 5.80341 0.071051 -0.016031 -0.062465 -0.27501 5.97087 5.57614 0.067043 -0.014205 0.083846 0.22554 8.29176 5.01365 -0.168153 0.058102 -0.155801 -0.19495 7.23106 3.09584 0.033552 0.246445 0.033985 6.61704 8.79596 5.32906 -0.035091 -0.044253 0.173787 6.18391 8.17115 3.23943 -0.003414 -0.060024 0.205352 7.60082 -0.02620 1.13141 -0.021568 0.001921 -0.030067 6.50622 1.44175 2.40557 0.102969 0.054950 -0.004157 0.85796 0.59422 2.72393 -0.091727 -0.008858 0.122155 8.42778 1.49428 4.17498 -0.215086 0.070200 -0.023480 2.65257 6.62359 0.22330 0.157498 0.155858 0.173694 3.58044 2.68203 6.79909 -0.011633 0.072770 -0.077535 1.25096 5.51257 8.18634 -0.167574 -0.037816 0.254898 8.28102 1.83723 1.55891 -0.011321 -0.101065 -0.033450 ----------------------------------------------------------------------------------- total drift: 0.001190 0.019584 0.009153 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.7579343310 eV energy without entropy= -319.7704615640 energy(sigma->0) = -319.76211008 d Force = 0.6123759E-01[ 0.468E-01, 0.757E-01] d Energy = 0.6250297E-01-0.127E-02 d Force = 0.1492600E+02[ 0.150E+02, 0.149E+02] d Ewald = 0.1492653E+02-0.530E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.062503 1 .order -0.061238 -0.075720 -0.046755 (g-gl).g = 0.226E+00 g.g = 0.235E+00 gl.gl = 0.170E+00 g(Force) = 0.235E+00 g(Stress)= 0.000E+00 ortho = 0.718E-03 gamma = 1.32882 trial = 0.32029 opt step = 0.65659 (harmonic = 0.83729) maximal distance =0.05484642 next E = -319.783945 (d E = -0.08851) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1275868E+00 (-0.8373727E+01) number of electron 337.9999986 magnetization augmentation part 48.3796676 magnetization free energy = -0.319630346202E+03 energy without entropy= -0.319642965466E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 2) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) :-0.1567096E+00 (-0.1854583E+00) number of electron 337.9999986 magnetization augmentation part 48.3903092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8932 0.8932 free energy = -0.319787055763E+03 energy without entropy= -0.319800905488E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 3) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) : 0.5928163E-03 (-0.2813034E-02) number of electron 337.9999986 magnetization augmentation part 48.3797664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5123 1.0266 1.9980 free energy = -0.319786462946E+03 energy without entropy= -0.319801437873E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 4) --------------------------------------- eigenvalue-minimisations : 3891 total energy-change (2. order) :-0.2405857E-02 (-0.2467979E-02) number of electron 337.9999986 magnetization augmentation part 48.3759939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2869 2.3059 0.9073 0.6475 free energy = -0.319788868803E+03 energy without entropy= -0.319806910411E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 5) --------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) : 0.4708559E-03 (-0.5145818E-03) number of electron 337.9999986 magnetization augmentation part 48.3766163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2518 2.4156 0.8946 0.8485 0.8485 free energy = -0.319788397947E+03 energy without entropy= -0.319808460405E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 6) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) : 0.6574272E-03 (-0.1178193E-03) number of electron 337.9999986 magnetization augmentation part 48.3765310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1008 2.4179 0.8272 0.8272 0.8509 0.5810 free energy = -0.319787740520E+03 energy without entropy= -0.319809555053E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 7) --------------------------------------- eigenvalue-minimisations : 4017 total energy-change (2. order) :-0.4654509E-03 (-0.2242421E-04) number of electron 337.9999986 magnetization augmentation part 48.3761329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1849 2.4089 0.9449 0.9449 0.9120 0.9120 0.9866 free energy = -0.319788205971E+03 energy without entropy= -0.319807920332E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 8) --------------------------------------- eigenvalue-minimisations : 3954 total energy-change (2. order) :-0.6157355E-03 (-0.1823098E-03) number of electron 337.9999986 magnetization augmentation part 48.3772382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4758 3.0868 2.4393 0.9651 0.9651 1.0150 1.0150 0.8442 free energy = -0.319788821706E+03 energy without entropy= -0.319804618945E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 9) --------------------------------------- eigenvalue-minimisations : 4143 total energy-change (2. order) :-0.1303530E-02 (-0.2156534E-03) number of electron 337.9999986 magnetization augmentation part 48.3772928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2778 2.7223 2.4395 0.9588 0.9588 0.8602 1.0315 1.0315 0.2197 free energy = -0.319790125236E+03 energy without entropy= -0.319803115242E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 10) --------------------------------------- eigenvalue-minimisations : 3810 total energy-change (2. order) :-0.5403268E-03 (-0.1486501E-03) number of electron 337.9999986 magnetization augmentation part 48.3771820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1842 2.4377 2.4377 0.9656 0.9656 1.0804 1.0804 0.8793 0.5656 0.2452 free energy = -0.319790665563E+03 energy without entropy= -0.319803349357E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 11) --------------------------------------- eigenvalue-minimisations : 3279 total energy-change (2. order) : 0.3795225E-04 (-0.5768856E-05) number of electron 337.9999986 magnetization augmentation part 48.3772662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 1.7099 1.7099 2.4827 1.3978 1.3978 0.9243 0.9243 0.9476 0.9476 0.4439 free energy = -0.319790627611E+03 energy without entropy= -0.319803353323E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 12) --------------------------------------- eigenvalue-minimisations : 4026 total energy-change (2. order) : 0.6910655E-03 (-0.2845027E-04) number of electron 337.9999986 magnetization augmentation part 48.3772671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 1.6979 1.6979 2.5606 1.7073 1.7073 0.9354 0.9354 0.9611 0.9611 0.7228 0.4716 free energy = -0.319789936545E+03 energy without entropy= -0.319803563247E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 13) --------------------------------------- eigenvalue-minimisations : 4350 total energy-change (2. order) : 0.1244781E-02 (-0.1199844E-03) number of electron 337.9999986 magnetization augmentation part 48.3774749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2448 1.6901 1.6901 2.5584 1.6806 1.6806 0.9291 0.9291 0.9621 0.9621 0.7113 0.7113 0.4332 free energy = -0.319788691764E+03 energy without entropy= -0.319805931789E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 14) --------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) : 0.5635038E-03 (-0.1395523E-03) number of electron 337.9999986 magnetization augmentation part 48.3775498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2170 1.7176 1.7176 2.5597 1.8667 1.3860 0.9392 0.9392 1.0128 1.0128 0.8359 0.6889 0.6889 0.4561 free energy = -0.319788128260E+03 energy without entropy= -0.319807857186E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 15) --------------------------------------- eigenvalue-minimisations : 3657 total energy-change (2. order) :-0.2705929E-06 (-0.1837871E-04) number of electron 337.9999986 magnetization augmentation part 48.3775856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1856 1.6535 1.6535 2.5615 1.8736 0.7639 1.3932 0.9358 0.9358 0.9975 0.9975 0.8910 0.7437 0.7437 0.4534 free energy = -0.319788128531E+03 energy without entropy= -0.319808108745E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 16) --------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.1685822E-03 (-0.9510965E-06) number of electron 337.9999986 magnetization augmentation part 48.3775529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1652 2.5583 1.6404 1.5119 1.5119 1.8516 1.3069 0.9339 0.9339 1.0017 1.0017 0.8872 0.7874 0.7874 0.4563 0.3082 free energy = -0.319788297113E+03 energy without entropy= -0.319807424077E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 17) --------------------------------------- eigenvalue-minimisations : 4548 total energy-change (2. order) :-0.9404831E-03 (-0.6680045E-04) number of electron 337.9999986 magnetization augmentation part 48.3773946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5829 8.0737 2.5938 1.3770 1.3770 2.0018 0.8259 0.8259 1.0863 1.0863 0.9239 0.9239 1.0987 0.9539 0.9539 0.7739 0.4507 free energy = -0.319789237596E+03 energy without entropy= -0.319804051394E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 18) --------------------------------------- eigenvalue-minimisations : 4467 total energy-change (2. order) :-0.3381667E-02 (-0.3050009E-03) number of electron 337.9999986 magnetization augmentation part 48.3776033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5897 9.6762 2.5970 1.3763 1.3763 2.0312 0.8165 0.8165 1.0570 1.0570 0.9177 0.9177 1.1058 0.9309 0.9309 0.8290 0.4504 0.1390 free energy = -0.319792619263E+03 energy without entropy= -0.319804586881E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 19) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) :-0.3937563E-02 (-0.5996494E-03) number of electron 337.9999986 magnetization augmentation part 48.3779144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5062 8.8273 2.5892 1.3689 1.3689 2.1380 0.8834 0.8834 1.0504 1.0504 0.9228 0.9228 1.1500 0.9564 0.9564 0.7507 0.4514 0.5195 0.3221 free energy = -0.319796556826E+03 energy without entropy= -0.319808324441E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 20) --------------------------------------- eigenvalue-minimisations : 3882 total energy-change (2. order) : 0.2810859E-02 (-0.2276882E-03) number of electron 337.9999986 magnetization augmentation part 48.3778764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 6.8354 2.5822 1.3501 1.3501 1.7593 1.7593 0.6571 0.9400 0.9400 1.0241 1.0241 0.8925 0.8925 0.9451 0.9451 0.6747 0.6747 0.4512 0.6145 free energy = -0.319793745966E+03 energy without entropy= -0.319805642794E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 21) --------------------------------------- eigenvalue-minimisations : 4476 total energy-change (2. order) : 0.2943802E-02 (-0.1952571E-03) number of electron 337.9999986 magnetization augmentation part 48.3776997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2932 5.0030 2.5602 1.3280 1.3280 2.0349 0.9188 0.9445 0.9445 1.0584 1.0584 1.2455 0.9519 0.9519 1.0037 1.0037 0.9232 0.7778 0.7778 0.4510 0.5983 free energy = -0.319790802165E+03 energy without entropy= -0.319803350960E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 22) --------------------------------------- eigenvalue-minimisations : 3999 total energy-change (2. order) : 0.9955064E-03 (-0.2004824E-03) number of electron 337.9999986 magnetization augmentation part 48.3774702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2676 4.9920 2.5824 1.3161 1.3161 2.1055 0.9900 1.2037 1.2037 0.8975 0.8975 1.1476 0.9738 0.9738 0.9781 0.9781 0.8041 0.8041 0.8409 0.6706 0.4515 0.4930 free energy = -0.319789806658E+03 energy without entropy= -0.319803386281E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 23) --------------------------------------- eigenvalue-minimisations : 3531 total energy-change (2. order) :-0.1241459E-03 (-0.5852431E-04) number of electron 337.9999986 magnetization augmentation part 48.3775630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2439 4.3862 2.5622 1.3036 1.3036 1.1047 2.1211 1.3498 1.3498 0.8962 0.8962 1.0191 1.0191 1.1372 1.0171 1.0171 0.8809 0.8809 0.8129 0.6225 0.6225 0.6123 0.4511 free energy = -0.319789930804E+03 energy without entropy= -0.319803358435E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 24) --------------------------------------- eigenvalue-minimisations : 3036 total energy-change (2. order) : 0.2524273E-03 (-0.2898404E-05) number of electron 337.9999986 magnetization augmentation part 48.3775911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2656 2.9574 2.2283 2.2283 2.5520 1.2925 1.3151 1.3151 2.2011 0.9152 0.9152 1.0436 1.0436 1.1298 1.1298 0.9308 0.9308 1.0119 0.8683 0.6915 0.6915 0.7213 0.4512 0.5455 free energy = -0.319789678377E+03 energy without entropy= -0.319803484111E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 25) --------------------------------------- eigenvalue-minimisations : 4494 total energy-change (2. order) : 0.8824179E-03 (-0.5209752E-04) number of electron 337.9999986 magnetization augmentation part 48.3776174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2358 2.7240 2.4849 2.4849 2.5541 1.3331 1.3190 1.3190 2.1801 0.9154 0.9154 1.0193 1.0193 0.9371 0.9371 1.1138 1.1138 1.0314 0.8663 0.6920 0.6920 0.7119 0.4512 0.5264 0.3174 free energy = -0.319788795959E+03 energy without entropy= -0.319804874873E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 26) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) : 0.1359594E-03 (-0.5496928E-04) number of electron 337.9999986 magnetization augmentation part 48.3775981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1907 2.7406 2.4698 2.4698 2.5530 1.3288 1.3188 1.3188 2.1790 0.9154 0.9154 1.0231 1.0231 0.9369 0.9369 1.1127 1.1127 1.0325 0.8673 0.6933 0.6933 0.7107 0.4512 0.5234 0.3654 0.0754 free energy = -0.319788659999E+03 energy without entropy= -0.319805376182E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 27) --------------------------------------- eigenvalue-minimisations : 2793 total energy-change (2. order) :-0.7361195E-06 (-0.2281013E-05) number of electron 337.9999986 magnetization augmentation part 48.3775981 magnetization free energy = -0.319788660736E+03 energy without entropy= -0.319805375397E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.3650 2 -57.6009 3 -60.4432 4 -58.6568 5 -58.4826 6 -60.7845 7 -59.1991 8 -59.0224 9 -59.2073 10 -59.2301 11 -59.1334 12 -59.0597 13 -58.8572 14 -59.0617 15 -58.6534 16 -58.7627 17 -57.7107 18 -58.3734 19 -81.3670 20 -81.2997 21 -80.9087 22 -81.5012 23 -81.0824 24 -81.1648 25 -81.4965 26 -81.6844 27 -81.5505 28 -81.6287 29 -81.5573 30 -81.4051 31 -81.9469 32 -82.3564 33 -81.7710 34 -81.8392 35 -81.8810 36 -82.1171 37 -81.8786 38 -81.9050 39 -81.8883 40 -81.9984 41 -81.7588 42 -81.8545 43 -81.5757 44 -81.6837 45 -82.0383 46 -82.0590 47 -81.5701 48 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 605.88150 605.88150 605.88150 Ewald -1283.76518 -2837.30588 -5227.87722 88.77688 384.69068 -190.28017 Hartree 7089.83445 5706.73091 3568.12231 112.32243 216.09494 -183.84155 E(xc) -1775.65471 -1775.48002 -1776.07222 -0.17175 0.83186 -0.06947 Local -11006.63803 -8066.91818 -3559.63127 -204.51354 -546.41396 390.37316 n-local -1554.31970 -1551.27007 -1551.46226 -1.56525 3.58897 1.87526 augment 646.30757 647.21542 649.62389 0.40401 -7.50012 -2.36109 Kinetic 7263.76657 7241.14294 7258.39093 8.58698 -53.84802 -15.27311 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -14.5875296 -30.0033655 -33.0243274 3.8397484 -2.5556521 0.4230179 in kB -31.6404902 -65.0775847 -71.6300796 8.3284508 -5.5432337 0.9175298 external PRESSURE = -56.1160515 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.923E+02 -.164E+02 -.249E+02 -.102E+03 0.155E+02 0.194E+02 0.100E+02 0.884E+00 0.530E+01 -.367E-01 0.543E-01 0.417E-01 0.781E+02 -.274E+02 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-.194E+02 -.137E-01 0.314E+00 0.590E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.36856 5.08536 7.55805 0.181996 0.071519 -0.092599 2.19843 6.01881 8.07745 -0.126802 -0.190501 -0.133773 2.69598 6.09589 1.47996 -0.113405 0.385742 0.279358 2.44251 4.17123 5.21707 -0.078221 0.236551 -0.148383 3.52788 3.99665 6.29835 -0.052668 0.116580 0.028084 4.32979 1.64411 6.24874 0.320857 0.292558 0.180457 0.76953 2.67598 6.74094 0.087718 0.066624 0.072458 1.22537 3.16445 5.27447 -0.087272 0.205063 -0.032226 7.88001 3.61069 8.54052 0.033299 0.261069 0.147173 8.36968 2.54907 7.41399 -0.302498 0.053114 -0.295004 7.34188 6.19938 7.42521 0.192396 0.146461 0.005744 7.03297 4.94182 8.33238 -0.201380 0.003942 -0.087274 6.64362 6.49553 4.74081 -0.142593 0.124054 -0.161928 7.45607 5.82940 5.89971 -0.094390 -0.038798 -0.084906 8.43942 8.23151 3.90416 -0.161342 0.136935 -0.245336 6.97592 7.95009 4.33334 0.241530 -0.114810 -0.113832 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0.055240 8.89716 3.89106 0.36865 -0.006566 -0.103489 -0.062230 8.48041 1.42809 8.18390 -0.002144 -0.189728 -0.101338 7.41476 2.31207 6.48373 0.375628 -0.053552 0.309313 6.39245 7.13890 7.64218 -0.004605 -0.074099 -0.002337 -0.52199 6.75604 7.83693 0.024341 -0.111845 0.115978 6.84834 5.45954 0.54350 0.225061 -0.049474 0.066582 5.86301 4.42556 7.91222 0.080598 -0.022839 -0.136350 6.89214 5.68806 3.65877 -0.244363 0.040592 0.112554 5.30906 6.51587 4.96342 0.016831 0.007887 0.132066 7.16503 4.50235 5.80125 0.057870 0.062896 -0.082774 -0.27953 5.97423 5.56853 0.123100 0.005153 0.036477 0.22847 8.28991 4.99131 -0.060205 0.041514 -0.036952 -0.20543 7.22759 3.08349 0.123409 -0.000655 -0.122110 6.62548 8.79347 5.33942 0.009223 -0.048778 0.124526 6.17066 8.17819 3.25243 -0.029406 -0.071259 0.159104 7.58503 -0.03705 1.11421 -0.043934 -0.124475 -0.130188 6.49492 1.42745 2.38904 0.015186 0.098051 -0.000072 0.84520 0.58345 2.70568 0.088663 0.043781 0.055020 8.41742 1.49172 4.14791 -0.174898 0.119234 0.046551 2.66614 6.62735 0.22560 0.076796 0.137475 0.046077 3.58776 2.68554 6.80113 -0.125282 0.055967 -0.017535 1.25186 5.50329 8.20635 -0.068256 0.057504 0.257181 8.26629 1.82540 1.53892 -0.022487 -0.126599 -0.027074 ----------------------------------------------------------------------------------- total drift: 0.000463 0.023312 0.009743 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.7886607356 eV energy without entropy= -319.8053753974 energy(sigma->0) = -319.79423229 d Force = 0.3255543E-01[ 0.160E-01, 0.491E-01] d Energy = 0.3072640E-01 0.183E-02 d Force = 0.1581493E+02[ 0.159E+02, 0.157E+02] d Ewald = 0.1581567E+02-0.749E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3291237E-01 (-0.1965455E+01) number of electron 337.9999997 magnetization augmentation part 48.3796479 magnetization free energy = -0.319755747633E+03 energy without entropy= -0.319773595594E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 2) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) :-0.3460410E-01 (-0.4257686E-01) number of electron 337.9999997 magnetization augmentation part 48.3819673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9034 0.9034 free energy = -0.319790351731E+03 energy without entropy= -0.319812303803E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 3) --------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) : 0.1556915E-02 (-0.7964891E-03) number of electron 337.9999997 magnetization augmentation part 48.3798345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4431 1.0613 1.8250 free energy = -0.319788794816E+03 energy without entropy= -0.319814716504E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 4) --------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.2754163E-02 (-0.6403826E-03) number of electron 337.9999997 magnetization augmentation part 48.3788142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2358 2.1720 0.9445 0.5908 free energy = -0.319786040653E+03 energy without entropy= -0.319811947662E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 5) --------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) :-0.4517332E-03 (-0.3927215E-03) number of electron 337.9999997 magnetization augmentation part 48.3785167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1028 2.1267 0.9811 0.6516 0.6516 free energy = -0.319786492387E+03 energy without entropy= -0.319811285099E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 6) --------------------------------------- eigenvalue-minimisations : 4071 total energy-change (2. order) : 0.2886171E-03 (-0.2200721E-03) number of electron 337.9999997 magnetization augmentation part 48.3791086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1332 2.3363 0.8862 0.8862 0.7785 0.7785 free energy = -0.319786203770E+03 energy without entropy= -0.319812204880E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 7) --------------------------------------- eigenvalue-minimisations : 3612 total energy-change (2. order) : 0.6080791E-04 (-0.6201109E-04) number of electron 337.9999997 magnetization augmentation part 48.3790620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1395 2.4701 1.0186 1.0186 0.8609 0.7344 0.7344 free energy = -0.319786142962E+03 energy without entropy= -0.319812052894E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 8) --------------------------------------- eigenvalue-minimisations : 4080 total energy-change (2. order) : 0.1094941E-03 (-0.1537061E-04) number of electron 337.9999997 magnetization augmentation part 48.3789976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1941 2.5377 1.4014 1.0968 0.9951 0.9951 0.6663 0.6663 free energy = -0.319786033468E+03 energy without entropy= -0.319811521908E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 9) --------------------------------------- eigenvalue-minimisations : 3675 total energy-change (2. order) : 0.1243622E-04 (-0.6722909E-05) number of electron 337.9999997 magnetization augmentation part 48.3790252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2390 2.5661 1.9538 0.7348 0.7348 0.9908 0.9908 1.0523 0.8886 free energy = -0.319786021031E+03 energy without entropy= -0.319811279865E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 10) --------------------------------------- eigenvalue-minimisations : 2487 total energy-change (2. order) : 0.4415422E-05 (-0.2339476E-05) number of electron 337.9999997 magnetization augmentation part 48.3790252 magnetization free energy = -0.319786016616E+03 energy without entropy= -0.319811336338E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.7860166159 eV energy without entropy= -319.8113363385 energy(sigma->0) = -319.79445652 d Force = 0.3611030E-02[-0.538E-03, 0.776E-02] d Energy =-0.2644120E-02 0.626E-02 d Force = 0.7711268E+01[ 0.773E+01, 0.770E+01] d Ewald = 0.7711360E+01-0.921E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1473161E+00 (-0.1109065E+02) number of electron 337.9999993 magnetization augmentation part 48.3810996 magnetization free energy = -0.319638704935E+03 energy without entropy= -0.319665800103E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 2) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) :-0.2097321E+00 (-0.2522269E+00) number of electron 337.9999993 magnetization augmentation part 48.3976760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8861 0.8861 free energy = -0.319848437014E+03 energy without entropy= -0.319874852548E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 3) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.7204855E-03 (-0.3875322E-02) number of electron 337.9999993 magnetization augmentation part 48.3834297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5116 1.0275 1.9958 free energy = -0.319847716529E+03 energy without entropy= -0.319873966056E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 4) --------------------------------------- eigenvalue-minimisations : 3684 total energy-change (2. order) :-0.4415644E-02 (-0.3613212E-02) number of electron 337.9999993 magnetization augmentation part 48.3772496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 2.3129 0.8911 0.6617 free energy = -0.319852132173E+03 energy without entropy= -0.319878392682E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 5) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.2341605E-03 (-0.6253715E-03) number of electron 337.9999993 magnetization augmentation part 48.3780969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2732 2.4322 0.8935 0.8836 0.8836 free energy = -0.319851898012E+03 energy without entropy= -0.319877934426E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 6) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) : 0.5385809E-03 (-0.2847215E-03) number of electron 337.9999993 magnetization augmentation part 48.3784168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2513 2.4559 0.9147 0.9147 0.9857 0.9857 free energy = -0.319851359431E+03 energy without entropy= -0.319877543649E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 7) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.2015737E-04 (-0.6386074E-04) number of electron 337.9999993 magnetization augmentation part 48.3795150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2318 2.4551 0.9479 0.9479 1.2869 1.0954 0.6577 free energy = -0.319851339274E+03 energy without entropy= -0.319877368069E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 8) --------------------------------------- eigenvalue-minimisations : 3567 total energy-change (2. order) : 0.6842864E-05 (-0.4216256E-05) number of electron 337.9999993 magnetization augmentation part 48.3795150 magnetization free energy = -0.319851332431E+03 energy without entropy= -0.319877422064E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4832 2 -57.7252 3 -60.5284 4 -58.7114 5 -58.5659 6 -60.8235 7 -59.1901 8 -59.0354 9 -59.1934 10 -59.2229 11 -59.1083 12 -59.0600 13 -58.8396 14 -59.0343 15 -58.5823 16 -58.7018 17 -57.5387 18 -58.2162 19 -81.4415 20 -81.4262 21 -81.0175 22 -81.5609 23 -81.2710 24 -81.1930 25 -81.5508 26 -81.7846 27 -81.6246 28 -81.6738 29 -81.5263 30 -81.4416 31 -81.9190 32 -82.3625 33 -81.7982 34 -81.8321 35 -81.8517 36 -82.1294 37 -81.8259 38 -81.9261 39 -81.8809 40 -81.9889 41 -81.7461 42 -81.9240 43 -81.5794 44 -81.6912 45 -82.0301 46 -82.0345 47 -81.4635 48 -81.5800 49 -81.6991 50 -81.6032 51 -80.8678 52 -80.7636 53 -81.3187 54 -81.4246 55 -77.3284 56 -77.6894 57 -38.3710 58 -37.8590 E-fermi 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5.08194 7.57472 0.060110 0.015972 -0.008898 2.19513 6.01239 8.09042 -0.048835 -0.032460 0.018693 2.71122 6.12277 1.49291 0.109826 0.128066 0.103910 2.44931 4.17233 5.22323 -0.069920 -0.038136 -0.066034 3.53182 3.99908 6.30770 -0.051688 0.311175 0.064562 4.34474 1.65885 6.25689 0.288786 -0.010057 0.120126 0.77587 2.67131 6.74387 0.218342 -0.028092 0.229520 1.23677 3.15331 5.28136 -0.156830 0.271561 -0.012903 7.88408 3.61515 8.54125 -0.052312 0.254245 0.114868 8.37596 2.55490 7.41223 -0.231441 -0.072082 -0.193316 7.34498 6.19641 7.41518 0.119851 0.075003 0.070886 7.02858 4.94142 8.33136 0.128977 0.113322 -0.083343 6.62700 6.50183 4.74729 0.006495 0.013775 -0.075689 7.45237 5.82876 5.89055 -0.019439 -0.034279 0.073459 8.43173 8.22330 3.87673 -0.244559 0.247097 -0.003160 6.97469 7.94652 4.33493 0.083502 0.078801 0.047788 7.70945 0.96870 1.97056 0.014088 -0.028109 0.006289 8.58090 0.53052 3.14789 -0.142780 0.079129 -0.023138 3.69949 4.34454 8.67913 -0.147582 0.001824 0.121535 4.28254 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7.13054 7.63196 -0.006559 0.029212 0.025420 -0.51630 6.75461 7.82170 -0.060402 -0.152825 0.136290 6.85212 5.46904 0.54102 0.195199 -0.082493 0.011530 5.86408 4.41687 7.91996 -0.085184 0.016711 -0.204112 6.85653 5.68982 3.66848 -0.263560 -0.015073 -0.048455 5.29766 6.53353 4.99367 -0.004913 0.036940 0.102549 7.17027 4.49968 5.79618 0.008468 0.092327 -0.121479 -0.28413 5.97985 5.55658 0.084710 0.010604 -0.032388 0.23329 8.28737 4.95622 -0.040214 0.058583 -0.038544 -0.21916 7.21941 3.05994 0.149088 -0.188564 -0.235187 6.63948 8.78861 5.35802 0.148537 -0.134450 -0.042596 6.14853 8.18808 3.27585 -0.050026 -0.063559 0.061644 7.55847 -0.05828 1.08287 -0.039565 -0.150192 -0.135229 6.47564 1.40671 2.36258 0.014303 0.116084 -0.030236 0.82842 0.56736 2.67657 0.123714 0.072511 0.005136 8.39801 1.49052 4.10624 -0.127449 0.009494 -0.016672 2.68845 6.63530 0.22851 -0.102344 0.067260 -0.116455 3.59610 2.69257 6.80465 -0.166392 0.021781 0.042036 1.25302 5.49014 8.24310 -0.003076 0.123123 0.238721 8.24208 1.80388 1.50631 0.033894 -0.071574 -0.072056 ----------------------------------------------------------------------------------- total drift: -0.003325 0.006094 -0.002471 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.8513324309 eV energy without entropy= -319.8774220641 energy(sigma->0) = -319.86002898 d Force = 0.6552372E-01[ 0.444E-01, 0.867E-01] d Energy = 0.6531582E-01 0.208E-03 d Force = 0.2379618E+02[ 0.240E+02, 0.236E+02] d Ewald = 0.2379778E+02-0.160E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.065316 1 .order -0.065524 -0.086687 -0.044361 (g-gl).g = 0.242E+00 g.g = 0.239E+00 gl.gl = 0.235E+00 g(Force) = 0.239E+00 g(Stress)= 0.000E+00 ortho =-0.330E-02 gamma = 1.02747 trial = 0.36801 opt step = 0.77939 (harmonic = 0.75371) maximal distance =0.06542962 next E = -319.875836 (d E = -0.08982) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2478429E+00 (-0.1385596E+02) number of electron 337.9999996 magnetization augmentation part 48.3805943 magnetization free energy = -0.319603496402E+03 energy without entropy= -0.319630386608E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 2) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) :-0.2670334E+00 (-0.3191146E+00) number of electron 337.9999996 magnetization augmentation part 48.4029638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8807 0.8807 free energy = -0.319870529847E+03 energy without entropy= -0.319897998814E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 3) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.1430070E-02 (-0.4832462E-02) number of electron 337.9999996 magnetization augmentation part 48.3843902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5065 1.0241 1.9889 free energy = -0.319869099776E+03 energy without entropy= -0.319896566651E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 4) --------------------------------------- eigenvalue-minimisations : 3684 total energy-change (2. order) :-0.5232531E-02 (-0.4545121E-02) number of electron 337.9999996 magnetization augmentation part 48.3758039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2856 2.3034 0.8848 0.6686 free energy = -0.319874332307E+03 energy without entropy= -0.319901253370E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 5) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) : 0.2652146E-03 (-0.7854009E-03) number of electron 337.9999996 magnetization augmentation part 48.3772974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2943 2.4439 0.9198 0.9198 0.8936 free energy = -0.319874067092E+03 energy without entropy= -0.319901042664E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 6) --------------------------------------- eigenvalue-minimisations : 3846 total energy-change (2. order) : 0.6863918E-03 (-0.4232032E-03) number of electron 337.9999996 magnetization augmentation part 48.3776580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 2.4432 1.0517 1.0517 0.9671 0.9671 free energy = -0.319873380700E+03 energy without entropy= -0.319900435578E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 7) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.2544068E-05 (-0.7974623E-04) number of electron 337.9999996 magnetization augmentation part 48.3799056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2757 2.4703 0.9969 0.9969 1.1900 1.1900 0.8100 free energy = -0.319873383244E+03 energy without entropy= -0.319900479297E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 8) --------------------------------------- eigenvalue-minimisations : 3180 total energy-change (2. order) : 0.7230679E-05 (-0.3169776E-05) number of electron 337.9999996 magnetization augmentation part 48.3799056 magnetization free energy = -0.319873376014E+03 energy without entropy= -0.319900444431E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4970 2 -57.7391 3 -60.5474 4 -58.7266 5 -58.5792 6 -60.8335 7 -59.1591 8 -59.0256 9 -59.1755 10 -59.2136 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0.427E+02 0.411E+01 -.339E+02 -.480E+02 -.698E+01 0.351E+02 0.538E+01 0.302E+01 -.970E+00 0.701E-03 0.348E-04 0.553E-03 -.397E+02 -.411E+02 0.126E+02 0.427E+02 0.460E+02 -.154E+02 -.297E+01 -.481E+01 0.269E+01 0.625E-03 0.243E-03 0.703E-03 ----------------------------------------------------------------------------------------------- 0.293E+02 -.247E+02 0.150E+02 -.718E-12 0.107E-11 -.118E-11 -.293E+02 0.247E+02 -.150E+02 0.504E-01 0.149E-01 -.752E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.37373 5.07964 7.58716 -0.115802 -0.032007 0.092073 2.19133 6.00650 8.09985 0.113692 0.082450 0.164337 2.72260 6.14618 1.50560 0.332715 -0.191816 -0.280948 2.45397 4.17461 5.22690 -0.020160 -0.351677 0.071186 3.53475 4.00198 6.31511 -0.086364 0.477909 0.121520 4.35951 1.67202 6.26431 0.035453 -0.320661 0.062309 0.78176 2.66797 6.74705 0.287506 -0.115523 0.326521 1.24429 3.14668 5.28636 -0.067482 0.184828 0.045227 7.88743 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1.97718 5.09322 0.095398 -0.027049 -0.073232 3.60695 0.56682 6.06893 -0.139791 0.182586 0.047958 5.28421 1.34329 7.18329 0.140511 -0.114244 0.162675 1.29076 1.41863 6.87741 0.044440 0.284670 0.108265 1.42410 3.53313 7.61594 0.036666 -0.302587 0.040383 1.71903 2.04693 4.66186 -0.009567 -0.097711 -0.270652 0.24707 3.70445 4.56392 -0.024110 -0.079405 -0.131273 6.96682 2.87695 0.19495 -0.051944 0.021318 0.107713 8.89808 3.89322 0.37310 0.092072 -0.022570 0.002318 8.47720 1.43316 8.18599 -0.027452 -0.059020 -0.182412 7.45002 2.32453 6.47233 -0.067486 -0.155920 0.001355 6.39258 7.12366 7.62401 -0.002250 0.128521 0.050483 -0.51205 6.75260 7.81050 -0.095404 -0.156375 0.156747 6.85648 5.47605 0.53941 0.149167 -0.099163 -0.035878 5.86513 4.41002 7.92505 -0.221921 0.047384 -0.252044 6.82716 5.69139 3.67665 -0.274803 -0.066953 -0.208098 5.28875 6.54729 5.01813 0.007886 0.086143 0.055702 7.17467 4.49817 5.79168 -0.039108 0.088776 -0.157407 -0.28682 5.98430 5.54734 0.012000 0.009753 -0.087859 0.23710 8.28555 4.92910 -0.096668 0.093879 -0.140203 -0.22885 7.21214 3.04030 0.117343 -0.228719 -0.259610 6.65055 8.78451 5.37320 0.283436 -0.227549 -0.215958 6.13096 8.19532 3.29499 -0.041327 -0.045500 -0.015562 7.53734 -0.07614 1.05716 -0.008640 -0.074528 -0.051259 6.46020 1.39129 2.34195 0.103807 0.099896 -0.068874 0.81658 0.55521 2.65392 0.024613 0.075664 -0.005125 8.38193 1.49056 4.07433 -0.098558 -0.157490 -0.142536 2.70604 6.64215 0.23051 -0.254245 0.017915 -0.182120 3.60147 2.69854 6.80747 -0.133332 -0.045264 0.075319 1.25383 5.48046 8.27336 0.022299 0.156420 0.214727 8.22299 1.78624 1.48068 0.105109 0.007038 -0.125422 ----------------------------------------------------------------------------------- total drift: 0.004669 0.010518 -0.003801 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.8733760137 eV energy without entropy= -319.9004444308 energy(sigma->0) = -319.88239882 d Force = 0.2219585E-01[-0.520E-02, 0.496E-01] d Energy = 0.2204358E-01 0.152E-03 d Force = 0.2716356E+02[ 0.275E+02, 0.269E+02] d Ewald = 0.2716618E+02-0.262E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1829415E+00 (-0.1242839E+02) number of electron 337.9999998 magnetization augmentation part 48.3730587 magnetization free energy = -0.319690441737E+03 energy without entropy= -0.319716645067E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 2) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) :-0.2426073E+00 (-0.2873034E+00) number of electron 337.9999998 magnetization augmentation part 48.3977207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8839 0.8839 free energy = -0.319933049017E+03 energy without entropy= -0.319960278095E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 3) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) : 0.1523893E-02 (-0.4267062E-02) number of electron 337.9999998 magnetization augmentation part 48.3784974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5045 1.0168 1.9923 free energy = -0.319931525124E+03 energy without entropy= -0.319958290147E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 4) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) :-0.4837921E-02 (-0.3910634E-02) number of electron 337.9999998 magnetization augmentation part 48.3696097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 2.3117 0.8819 0.6695 free energy = -0.319936363045E+03 energy without entropy= -0.319963050570E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 5) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.3054215E-04 (-0.7241009E-03) number of electron 337.9999998 magnetization augmentation part 48.3712107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 2.4412 0.8925 0.9128 0.9128 free energy = -0.319936332503E+03 energy without entropy= -0.319963000035E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 6) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.5995994E-03 (-0.3532707E-03) number of electron 337.9999998 magnetization augmentation part 48.3716891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2864 2.4373 1.0291 1.0291 0.9682 0.9682 free energy = -0.319935732904E+03 energy without entropy= -0.319962473478E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 7) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.5870570E-05 (-0.6986384E-04) number of electron 337.9999998 magnetization augmentation part 48.3738906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2641 2.4589 0.9962 0.9962 1.1550 1.1550 0.8231 free energy = -0.319935727033E+03 energy without entropy= -0.319962485482E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 8) --------------------------------------- eigenvalue-minimisations : 2838 total energy-change (2. order) : 0.1981156E-05 (-0.2431134E-05) number of electron 337.9999998 magnetization augmentation part 48.3738906 magnetization free energy = -0.319935725052E+03 energy without entropy= -0.319962482359E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4930 2 -57.7374 3 -60.5537 4 -58.7283 5 -58.5764 6 -60.8302 7 -59.1466 8 -59.0101 9 -59.1825 10 -59.1963 11 -59.1108 12 -59.0616 13 -58.8450 14 -59.0200 15 -58.6058 16 -58.7351 17 -57.5077 18 -58.2206 19 -81.4254 20 -81.4176 21 -81.0505 22 -81.5606 23 -81.3754 24 -81.2329 25 -81.5853 26 -81.8061 27 -81.6473 28 -81.7185 29 -81.4262 30 -81.5359 31 -81.8902 32 -82.3805 33 -81.6797 34 -81.9128 35 -81.8148 36 -82.1669 37 -81.7465 38 -82.0595 39 -81.8643 40 -82.0343 41 -81.7559 42 -81.9024 43 -81.6167 44 -81.6828 45 -82.0574 46 -81.9949 47 -81.4531 48 -81.5146 49 -81.7234 50 -81.6153 51 -80.8114 52 -80.7191 53 -81.2646 54 -81.4001 55 -77.2805 56 -77.6712 57 -38.3769 58 -37.8400 E-fermi : -2.4228 XC(G=0): -7.9636 alpha+bet : -5.8648 k-point 1 : 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-------------------------------------------------------------------------------------- Alpha Z 605.88150 605.88150 605.88150 Ewald -1284.16181 -2929.57959 -5228.20166 66.99150 389.92262 -170.45347 Hartree 7073.32914 5618.62314 3578.79927 96.48526 223.44529 -177.86373 E(xc) -1775.61685 -1775.44229 -1776.08134 -0.17543 0.80999 -0.00967 Local -10987.77351 -7884.40670 -3574.45360 -166.57400 -558.50569 366.51452 n-local -1553.80588 -1551.04744 -1552.03143 -1.39575 4.00005 1.54043 augment 646.05059 646.78656 650.18106 0.32403 -7.65669 -2.40412 Kinetic 7260.40780 7238.80878 7263.63044 7.41623 -55.52543 -15.16035 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.6890181 -30.3760344 -32.2757552 3.0718523 -3.5098585 2.1636053 in kB -34.0296292 -65.8859071 -70.0064195 6.6628767 -7.6129165 4.6928804 external PRESSURE = -56.6406519 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-0.093024 0.094682 0.073458 2.19036 6.00296 8.11195 0.121267 -0.008678 0.162606 2.74014 6.16320 1.51099 0.089437 -0.036430 -0.301706 2.45776 4.16903 5.23177 -0.013572 -0.098095 0.056717 3.53554 4.01498 6.32444 0.012729 0.192711 0.147235 4.37364 1.67697 6.27238 -0.176727 -0.174884 0.011884 0.79334 2.66244 6.75701 0.036532 0.003432 0.104920 1.24964 3.14469 5.29187 0.075092 -0.204042 0.024711 7.88728 3.62945 8.54488 -0.079621 -0.083545 -0.063026 8.38118 2.56064 7.40667 0.224192 -0.060399 0.239645 7.35212 6.19320 7.40307 -0.125652 -0.046041 0.095884 7.02983 4.94568 8.32742 0.073860 0.036831 -0.042856 6.60393 6.50985 4.75612 0.099908 -0.134013 0.075246 7.44751 5.82738 5.88080 0.135590 0.028888 0.089258 8.41312 8.21795 3.83860 0.089947 -0.166890 0.007994 6.97267 7.94617 4.34053 -0.170107 -0.017459 0.018854 7.67989 0.93643 1.92244 -0.126610 -0.045703 -0.185857 8.54868 0.51142 3.09526 0.179301 0.166584 0.112189 3.68145 4.32858 8.70925 -0.063052 0.086970 -0.069397 4.28661 6.05409 7.35960 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0.055849 0.143843 0.067407 -0.51027 6.74739 7.80378 -0.031538 -0.094460 0.186860 6.86367 5.48024 0.53716 0.118294 -0.079086 -0.081458 5.86125 4.40485 7.92417 0.143081 0.218196 -0.138854 6.79462 5.69135 3.67952 -0.255043 -0.029957 -0.182057 5.28087 6.56160 5.04148 0.102834 0.103467 0.019529 7.17780 4.49874 5.78419 -0.050896 0.035839 -0.125652 -0.28899 5.98855 5.53707 -0.041477 0.020240 -0.074821 0.23845 8.28594 4.90150 -0.095392 0.099032 -0.110023 -0.23506 7.20060 3.01689 -0.106321 0.099262 0.021149 6.66673 8.77586 5.38225 0.236720 -0.012438 -0.047597 6.11416 8.20088 3.31197 -0.060031 0.016706 -0.065640 7.51802 -0.09391 1.03277 -0.015358 -0.039846 0.033967 6.44848 1.37950 2.32179 0.022749 0.082075 -0.078498 0.80640 0.54585 2.63332 -0.082996 0.116011 0.002667 8.36524 1.48718 4.04235 -0.074178 -0.025125 -0.039023 2.71643 6.64874 0.22838 -0.203667 0.074054 0.039876 3.60343 2.70296 6.81166 -0.011316 -0.045636 0.039074 1.25504 5.47511 8.30540 0.089464 0.168723 0.171847 8.20800 1.77043 1.45476 0.054252 -0.087051 -0.099843 ----------------------------------------------------------------------------------- total drift: -0.007241 0.004510 0.006525 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.9357250520 eV energy without entropy= -319.9624823593 energy(sigma->0) = -319.94464415 d Force = 0.6221386E-01[ 0.365E-01, 0.879E-01] d Energy = 0.6234904E-01-0.135E-03 d Force = 0.3431747E+02[ 0.345E+02, 0.341E+02] d Ewald = 0.3431956E+02-0.209E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.062349 1 .order -0.062214 -0.087945 -0.036482 (g-gl).g = 0.198E+00 g.g = 0.206E+00 gl.gl = 0.239E+00 g(Force) = 0.206E+00 g(Stress)= 0.000E+00 ortho =-0.126E-01 gamma = 0.82675 trial = 0.45029 opt step = 0.76950 (harmonic = 0.76950) maximal distance =0.05815006 next E = -319.948521 (d E = -0.07515) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1066738E+00 (-0.6246906E+01) number of electron 338.0000000 magnetization augmentation part 48.3679374 magnetization free energy = -0.319829053259E+03 energy without entropy= -0.319855181001E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 2) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) :-0.1174834E+00 (-0.1400744E+00) number of electron 337.9999999 magnetization augmentation part 48.3818159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8985 0.8985 free energy = -0.319946536619E+03 energy without entropy= -0.319973461723E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 3) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) : 0.2672528E-03 (-0.2031481E-02) number of electron 337.9999999 magnetization augmentation part 48.3714988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5317 1.0205 2.0429 free energy = -0.319946269366E+03 energy without entropy= -0.319972801677E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 4) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) :-0.2791070E-02 (-0.1911395E-02) number of electron 337.9999999 magnetization augmentation part 48.3668914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 2.3255 0.9041 0.6394 free energy = -0.319949060436E+03 energy without entropy= -0.319975688681E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 5) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.6798341E-04 (-0.3617032E-03) number of electron 337.9999999 magnetization augmentation part 48.3676887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2688 2.4329 0.8946 0.8738 0.8738 free energy = -0.319948992453E+03 energy without entropy= -0.319975514994E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 6) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.3010058E-03 (-0.1565111E-03) number of electron 337.9999999 magnetization augmentation part 48.3679584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2543 2.4421 0.9387 0.9387 0.9760 0.9760 free energy = -0.319948691447E+03 energy without entropy= -0.319975285968E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 7) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.1284602E-04 (-0.3417121E-04) number of electron 337.9999999 magnetization augmentation part 48.3689732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2579 2.4635 0.9459 0.9459 1.2590 1.1612 0.7717 free energy = -0.319948678601E+03 energy without entropy= -0.319975237221E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 8) --------------------------------------- eigenvalue-minimisations : 2352 total energy-change (2. order) : 0.1533117E-05 (-0.1540766E-05) number of electron 337.9999999 magnetization augmentation part 48.3689732 magnetization free energy = -0.319948677068E+03 energy without entropy= -0.319975262456E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4897 2 -57.7355 3 -60.5562 4 -58.7291 5 -58.5744 6 -60.8288 7 -59.1390 8 -58.9991 9 -59.1885 10 -59.1854 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-568.34082 354.56740 n-local -1553.62574 -1550.84667 -1552.07566 -1.36982 4.06886 1.37479 augment 645.97805 646.79121 650.18345 0.30319 -7.67489 -2.42844 Kinetic 7259.23146 7239.00938 7263.47884 7.12193 -55.93275 -15.53394 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.2831029 -30.6392384 -32.3892076 2.9460303 -3.8263053 2.7822845 in kB -35.3182047 -66.4567990 -70.2524987 6.3899678 -8.2992926 6.0348016 external PRESSURE = -57.3425008 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 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0.23940 8.28621 4.88194 -0.095732 0.101990 -0.089053 -0.23946 7.19241 3.00029 -0.254846 0.313243 0.204776 6.67820 8.76973 5.38866 0.206730 0.141023 0.074800 6.10225 8.20482 3.32401 -0.068135 0.061020 -0.096206 7.50432 -0.10651 1.01549 -0.021769 -0.016509 0.089911 6.44018 1.37114 2.30749 -0.035505 0.069472 -0.084680 0.79918 0.53922 2.61871 -0.161558 0.145664 0.007968 8.35341 1.48478 4.01968 -0.059040 0.071268 0.034882 2.72380 6.65341 0.22686 -0.169178 0.114845 0.194077 3.60482 2.70610 6.81463 0.074768 -0.047299 0.014783 1.25591 5.47131 8.32812 0.141674 0.181625 0.139320 8.19737 1.75922 1.43639 0.017710 -0.153320 -0.082495 ----------------------------------------------------------------------------------- total drift: -0.000541 0.001337 0.001327 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -319.9486770679 eV energy without entropy= -319.9752624562 energy(sigma->0) = -319.95753886 d Force = 0.1314013E-01[ 0.418E-03, 0.259E-01] d Energy = 0.1295202E-01 0.188E-03 d Force = 0.2455808E+02[ 0.247E+02, 0.245E+02] d Ewald = 0.2455893E+02-0.844E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1759241E+00 (-0.1258936E+02) number of electron 337.9999991 magnetization augmentation part 48.3700948 magnetization free energy = -0.319772754506E+03 energy without entropy= -0.319797652373E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 2) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) :-0.2422473E+00 (-0.2936294E+00) number of electron 337.9999991 magnetization augmentation part 48.3941441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8543 0.8543 free energy = -0.320015001772E+03 energy without entropy= -0.320042524648E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 3) --------------------------------------- eigenvalue-minimisations : 3882 total energy-change (2. order) : 0.3814562E-02 (-0.4987785E-02) number of electron 337.9999991 magnetization augmentation part 48.3751169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3394 1.0037 1.6751 free energy = -0.320011187210E+03 energy without entropy= -0.320037004475E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 4) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) :-0.2855166E-02 (-0.2731782E-02) number of electron 337.9999991 magnetization augmentation part 48.3660051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 2.2890 0.7901 0.7901 free energy = -0.320014042376E+03 energy without entropy= -0.320040026595E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 5) --------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.1501981E-02 (-0.5577217E-03) number of electron 337.9999991 magnetization augmentation part 48.3668897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2707 2.4075 0.9556 0.9556 0.7640 free energy = -0.320015544357E+03 energy without entropy= -0.320040898753E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 6) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) : 0.4232592E-03 (-0.2359603E-03) number of electron 337.9999991 magnetization augmentation part 48.3676231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1801 2.4658 1.0077 1.0077 0.8212 0.5981 free energy = -0.320015121098E+03 energy without entropy= -0.320041070954E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 7) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.5940165E-06 (-0.5308655E-04) number of electron 337.9999991 magnetization augmentation part 48.3681656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2428 2.4596 1.3826 0.9660 0.9660 1.1004 0.5825 free energy = -0.320015121692E+03 energy without entropy= -0.320040843095E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 8) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.8484938E-05 (-0.7930431E-05) number of electron 337.9999991 magnetization augmentation part 48.3681656 magnetization free energy = -0.320015113207E+03 energy without entropy= -0.320040989546E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4772 2 -57.7120 3 -60.5166 4 -58.7198 5 -58.5626 6 -60.8103 7 -59.1687 8 -59.0084 9 -59.2170 10 -59.1931 11 -59.1273 12 -59.0939 13 -58.8155 14 -59.0207 15 -58.6003 16 -58.7325 17 -57.5586 18 -58.2420 19 -81.4231 20 -81.3709 21 -81.0185 22 -81.5320 23 -81.2240 24 -81.2632 25 -81.5814 26 -81.7312 27 -81.6366 28 -81.6591 29 -81.5098 30 -81.4784 31 -81.9206 32 -82.3964 33 -81.7064 34 -81.8394 35 -81.8641 36 -82.1533 37 -81.8311 38 -81.9244 39 -81.8800 40 -82.0393 41 -81.8061 42 -81.8904 43 -81.5985 44 -81.6420 45 -82.0285 46 -82.0101 47 -81.4972 48 -81.5093 49 -81.7751 50 -81.6134 51 -80.9217 52 -80.7943 53 -81.3045 54 -81.4585 55 -77.2698 56 -77.5790 57 -38.3353 58 -37.8966 E-fermi : -2.4267 XC(G=0): -7.9669 alpha+bet : -5.8648 k-point 1 : 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1.40960 0.026400 -0.102474 -0.153022 ----------------------------------------------------------------------------------- total drift: -0.002220 -0.003248 -0.004361 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -320.0151132067 eV energy without entropy= -320.0409895457 energy(sigma->0) = -320.02373865 d Force = 0.6733517E-01[ 0.353E-01, 0.994E-01] d Energy = 0.6643614E-01 0.899E-03 d Force = 0.3160740E+02[ 0.319E+02, 0.313E+02] d Ewald = 0.3160799E+02-0.589E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.066436 1 .order -0.067335 -0.099399 -0.035271 (g-gl).g = 0.172E+00 g.g = 0.192E+00 gl.gl = 0.206E+00 g(Force) = 0.192E+00 g(Stress)= 0.000E+00 ortho = 0.131E-02 gamma = 0.83620 trial = 0.51413 opt step = 0.84209 (harmonic = 0.79691) maximal distance =0.05649556 next E = -320.026130 (d E = -0.07745) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.8625115E-01 (-0.5124842E+01) number of electron 337.9999999 magnetization augmentation part 48.3685486 magnetization free energy = -0.319928870542E+03 energy without entropy= -0.319953979065E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 2) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) :-0.9494407E-01 (-0.1169749E+00) number of electron 337.9999999 magnetization augmentation part 48.3796698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8486 0.8486 free energy = -0.320023814614E+03 energy without entropy= -0.320051192688E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 3) --------------------------------------- eigenvalue-minimisations : 3927 total energy-change (2. order) : 0.1144887E-02 (-0.3085503E-02) number of electron 337.9999999 magnetization augmentation part 48.3712087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0122 1.0122 1.0122 free energy = -0.320022669727E+03 energy without entropy= -0.320047887526E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 4) --------------------------------------- eigenvalue-minimisations : 3828 total energy-change (2. order) :-0.5163637E-03 (-0.1206165E-02) number of electron 337.9999999 magnetization augmentation part 48.3687717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2576 2.3284 0.9319 0.5126 free energy = -0.320023186091E+03 energy without entropy= -0.320049398827E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 5) --------------------------------------- eigenvalue-minimisations : 3513 total energy-change (2. order) :-0.1350680E-02 (-0.5598093E-03) number of electron 337.9999999 magnetization augmentation part 48.3672237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0846 2.3612 0.7372 0.7372 0.5026 free energy = -0.320024536770E+03 energy without entropy= -0.320049910510E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 6) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) : 0.1268226E-03 (-0.8779239E-04) number of electron 337.9999999 magnetization augmentation part 48.3676436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1802 2.4622 1.0630 1.0630 0.4980 0.8146 free energy = -0.320024409948E+03 energy without entropy= -0.320049892766E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 7) --------------------------------------- eigenvalue-minimisations : 3693 total energy-change (2. order) : 0.7336403E-04 (-0.7884818E-04) number of electron 337.9999999 magnetization augmentation part 48.3680746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1282 2.4652 0.4990 0.9357 0.9357 0.9668 0.9668 free energy = -0.320024336584E+03 energy without entropy= -0.320049883714E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 8) --------------------------------------- eigenvalue-minimisations : 3639 total energy-change (2. order) :-0.6321570E-06 (-0.8321920E-05) number of electron 337.9999999 magnetization augmentation part 48.3680746 magnetization free energy = -0.320024337216E+03 energy without entropy= -0.320049874168E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4680 2 -57.6965 3 -60.4906 4 -58.7137 5 -58.5538 6 -60.7980 7 -59.1873 8 -59.0150 9 -59.2347 10 -59.1999 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8.29096 4.83517 0.164227 -0.000754 0.181366 -0.25953 7.18708 2.97200 -0.136300 -0.014054 0.022402 6.71190 8.76193 5.40585 0.148286 0.147225 0.005038 6.07322 8.21600 3.34665 -0.045806 0.083839 -0.024819 7.47323 -0.13498 0.98101 -0.058991 -0.060567 0.049089 6.42041 1.35553 2.27252 -0.032945 0.024829 -0.182642 0.77669 0.53051 2.58680 0.107938 0.231914 -0.071382 8.32491 1.48239 3.97110 0.024452 0.131946 0.107827 2.73319 6.66838 0.23140 -0.028414 0.315485 0.063486 3.61092 2.71109 6.82179 0.151571 0.004970 0.028101 1.26357 5.47031 8.38388 0.144952 0.091547 0.098455 8.17465 1.72826 1.39251 0.036462 -0.066975 -0.197151 ----------------------------------------------------------------------------------- total drift: -0.004164 0.003470 0.004018 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -320.0243372158 eV energy without entropy= -320.0498741676 energy(sigma->0) = -320.03284953 d Force = 0.9517483E-02[-0.346E-02, 0.225E-01] d Energy = 0.9224009E-02 0.293E-03 d Force = 0.2043300E+02[ 0.205E+02, 0.203E+02] d Ewald = 0.2043326E+02-0.263E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2149630E+00 (-0.1384715E+02) number of electron 338.0000004 magnetization augmentation part 48.3757297 magnetization free energy = -0.319809373619E+03 energy without entropy= -0.319835273248E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 2) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) :-0.2673969E+00 (-0.3136119E+00) number of electron 338.0000004 magnetization augmentation part 48.3974549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8806 0.8806 free energy = -0.320076770550E+03 energy without entropy= -0.320103687449E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 3) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.9454610E-03 (-0.4450940E-02) number of electron 338.0000004 magnetization augmentation part 48.3779891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4898 1.0149 1.9646 free energy = -0.320075825089E+03 energy without entropy= -0.320102216490E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 4) --------------------------------------- eigenvalue-minimisations : 3873 total energy-change (2. order) :-0.4908845E-02 (-0.3768458E-02) number of electron 338.0000004 magnetization augmentation part 48.3708183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2763 2.3048 0.9159 0.6083 free energy = -0.320080733935E+03 energy without entropy= -0.320108005862E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 5) --------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) : 0.1535342E-03 (-0.8716241E-03) number of electron 338.0000004 magnetization augmentation part 48.3710565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1025 2.3590 0.8619 0.5946 0.5946 free energy = -0.320080580400E+03 energy without entropy= -0.320106778743E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 6) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.4476540E-03 (-0.1715277E-03) number of electron 338.0000004 magnetization augmentation part 48.3713784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1489 2.4593 0.9728 0.9728 0.8160 0.5238 free energy = -0.320080132746E+03 energy without entropy= -0.320106607191E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 7) --------------------------------------- eigenvalue-minimisations : 3693 total energy-change (2. order) : 0.2095143E-03 (-0.1442425E-03) number of electron 338.0000004 magnetization augmentation part 48.3726006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1541 2.4701 1.0370 1.0370 0.9351 0.9351 0.5102 free energy = -0.320079923232E+03 energy without entropy= -0.320106344680E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 8) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) :-0.4610007E-05 (-0.1820511E-04) number of electron 338.0000004 magnetization augmentation part 48.3729975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1683 2.4873 1.4925 0.9811 0.9811 1.0687 0.6500 0.5174 free energy = -0.320079927842E+03 energy without entropy= -0.320106343799E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 9) --------------------------------------- eigenvalue-minimisations : 2487 total energy-change (2. order) : 0.2336190E-05 (-0.1536707E-05) number of electron 338.0000004 magnetization augmentation part 48.3729975 magnetization free energy = -0.320079925506E+03 energy without entropy= -0.320106364830E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4801 2 -57.7030 3 -60.4716 4 -58.6968 5 -58.5673 6 -60.7921 7 -59.1567 8 -58.9973 9 -59.2230 10 -59.2160 11 -59.1057 12 -59.0877 13 -58.8199 14 -59.0294 15 -58.6422 16 -58.7275 17 -57.6022 18 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0.531E+01 0.293E+01 -.150E+01 0.382E-03 0.261E-03 0.195E-03 -.400E+02 -.385E+02 0.961E+01 0.431E+02 0.432E+02 -.125E+02 -.302E+01 -.474E+01 0.270E+01 0.370E-03 0.112E-03 -.147E-03 ----------------------------------------------------------------------------------------------- 0.241E+02 -.248E+02 0.166E+02 -.689E-12 -.526E-12 0.113E-11 -.241E+02 0.248E+02 -.166E+02 0.163E-01 0.106E-01 -.256E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.36872 5.08155 7.64674 0.057690 -0.178751 0.006321 2.19593 5.98786 8.16013 -0.008017 0.207366 -0.064216 2.78513 6.22933 1.51251 -0.014147 0.004639 0.276679 2.46970 4.16162 5.25139 -0.099128 -0.139713 -0.010422 3.54339 4.04872 6.36343 -0.124623 -0.263073 -0.150024 4.40287 1.69581 6.29898 0.075175 0.006726 0.044155 0.82261 2.65091 6.78631 0.112969 -0.112254 0.106170 1.27013 3.11088 5.30659 -0.132280 0.316051 0.057928 7.89239 3.63444 8.54369 0.117586 -0.027233 -0.068028 8.39914 2.55897 7.41247 -0.124699 -0.137615 -0.156746 7.35125 6.18550 7.39460 0.147905 0.075094 -0.040299 7.03757 4.95184 8.31572 0.300125 -0.021688 -0.004483 6.57530 6.50956 4.77357 -0.054386 0.074013 -0.176414 7.45098 5.82569 5.86979 -0.138886 0.006936 -0.136912 8.38899 8.19432 3.77742 -0.141839 0.263599 0.139729 6.95691 7.93594 4.34324 0.116882 0.178057 -0.052072 7.62576 0.88304 1.83373 0.060722 0.024091 0.154397 8.51191 0.49145 3.02144 -0.202101 0.019599 -0.015760 3.65082 4.31332 8.74827 0.170608 -0.002271 0.050969 4.31194 6.03144 7.42349 -0.085943 0.066736 0.049339 1.95570 6.98821 7.26561 0.000147 -0.018820 0.003299 1.94180 5.19160 1.74647 -0.157673 -0.045605 -0.016065 2.44925 7.25359 2.32997 0.029038 -0.005981 0.021035 4.03628 5.83892 1.86967 -0.008852 0.021436 -0.065227 3.07507 3.95971 4.04743 -0.129973 -0.095691 -0.011157 1.99974 5.43485 5.25308 0.017922 0.001254 -0.100312 4.70360 4.39346 5.76085 -0.022111 -0.074925 0.003259 4.98870 1.99845 5.11974 0.045324 -0.028890 0.216128 3.64619 0.59928 6.10517 -0.040268 -0.017887 0.058563 5.33816 1.37034 7.22504 -0.224356 0.020721 -0.139878 1.32636 1.40574 6.93114 0.038390 0.052388 0.007270 1.46254 3.49533 7.66582 -0.015875 -0.077532 -0.038235 1.70788 2.01301 4.65325 0.056211 -0.105754 0.006010 0.26153 3.66604 4.58833 0.025332 -0.046290 0.081080 6.96514 2.90922 0.20369 0.019978 -0.062512 0.037231 8.90763 3.89793 0.37802 -0.026814 0.003939 -0.071787 8.46389 1.42603 8.17049 -0.039235 -0.157737 0.092054 7.49251 2.32086 6.44536 0.110799 0.057974 0.087732 6.40084 7.12286 7.60596 0.088905 0.101647 0.095455 -0.50504 6.72561 7.79994 -0.016657 -0.043420 0.129692 6.89362 5.48954 0.52373 -0.011257 -0.018935 0.062005 5.87636 4.41430 7.91574 -0.174677 -0.012997 -0.078436 6.67050 5.69281 3.67935 -0.069726 0.023364 0.032459 5.27024 6.61641 5.11737 -0.017890 0.024519 0.095263 7.18385 4.49978 5.75296 0.016574 -0.085928 0.007178 -0.29963 6.00601 5.49899 0.027714 0.052953 0.000785 0.24049 8.29386 4.81078 0.046809 -0.039546 0.051948 -0.27518 7.18346 2.95513 -0.063786 -0.176724 -0.088676 6.73623 8.76069 5.41654 0.166925 -0.061068 -0.246394 6.05424 8.22490 3.35999 0.046212 0.050766 0.060272 7.45267 -0.15396 0.96099 -0.047710 -0.063698 0.082780 6.40746 1.34652 2.24658 -0.007359 -0.000704 -0.180991 0.76547 0.53076 2.56545 0.002980 0.174605 -0.049027 8.30797 1.48411 3.94381 0.047899 -0.044757 -0.019294 2.73827 6.68523 0.23573 -0.010141 0.331937 -0.110277 3.61834 2.71428 6.82687 0.133736 0.092368 0.068482 1.27179 5.47192 8.42058 0.097522 -0.001108 0.077092 8.16155 1.70759 1.36075 0.032330 -0.083671 -0.171627 ----------------------------------------------------------------------------------- total drift: 0.000244 0.003033 0.009400 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -320.0799255059 eV energy without entropy= -320.1063648299 energy(sigma->0) = -320.08873861 d Force = 0.5594372E-01[ 0.265E-01, 0.854E-01] d Energy = 0.5558829E-01 0.355E-03 d Force = 0.3089237E+02[ 0.313E+02, 0.304E+02] d Ewald = 0.3089384E+02-0.147E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.055588 1 .order -0.055944 -0.085391 -0.026497 (g-gl).g = 0.199E+00 g.g = 0.181E+00 gl.gl = 0.192E+00 g(Force) = 0.181E+00 g(Stress)= 0.000E+00 ortho =-0.106E-01 gamma = 1.03308 trial = 0.50153 opt step = 0.73991 (harmonic = 0.72717) maximal distance =0.05576931 next E = -320.086184 (d E = -0.06185) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5278532E-01 (-0.3129565E+01) number of electron 337.9999998 magnetization augmentation part 48.3751787 magnetization free energy = -0.320027142523E+03 energy without entropy= -0.320053823579E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 2) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) :-0.5693361E-01 (-0.6756976E-01) number of electron 337.9999998 magnetization augmentation part 48.3809561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9048 0.9048 free energy = -0.320084076136E+03 energy without entropy= -0.320111206181E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 3) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) :-0.2660047E-03 (-0.9246695E-03) number of electron 337.9999998 magnetization augmentation part 48.3761745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5498 1.0242 2.0755 free energy = -0.320084342140E+03 energy without entropy= -0.320111300408E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 4) --------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) :-0.1429108E-02 (-0.8543340E-03) number of electron 337.9999998 magnetization augmentation part 48.3744265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2875 2.3314 0.9343 0.5967 free energy = -0.320085771248E+03 energy without entropy= -0.320112934463E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 5) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) : 0.8453397E-04 (-0.1852421E-03) number of electron 337.9999998 magnetization augmentation part 48.3744793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1201 2.3786 0.8990 0.6013 0.6013 free energy = -0.320085686714E+03 energy without entropy= -0.320112533408E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 6) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) : 0.9525910E-04 (-0.3619399E-04) number of electron 337.9999998 magnetization augmentation part 48.3745862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1392 2.4565 0.9358 0.9358 0.8303 0.5377 free energy = -0.320085591455E+03 energy without entropy= -0.320112569995E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 7) --------------------------------------- eigenvalue-minimisations : 3675 total energy-change (2. order) : 0.5477426E-04 (-0.2933518E-04) number of electron 337.9999998 magnetization augmentation part 48.3748856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1585 2.4676 1.0714 1.0714 0.9146 0.9146 0.5118 free energy = -0.320085536681E+03 energy without entropy= -0.320112483686E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 8) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) :-0.5022484E-06 (-0.5388318E-05) number of electron 337.9999998 magnetization augmentation part 48.3748856 magnetization free energy = -0.320085537183E+03 energy without entropy= -0.320112485330E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4865 2 -57.7068 3 -60.4628 4 -58.6897 5 -58.5750 6 -60.7899 7 -59.1427 8 -58.9894 9 -59.2174 10 -59.2243 11 -59.0961 12 -59.0780 13 -58.8291 14 -59.0344 15 -58.6603 16 -58.7313 17 -57.6072 18 -58.2857 19 -81.3842 20 -81.4212 21 -81.0105 22 -81.4832 23 -81.2541 24 -81.1007 25 -81.5330 26 -81.7703 27 -81.6737 28 -81.6544 29 -81.4230 30 -81.4367 31 -81.8489 32 -82.3348 33 -81.7702 34 -81.7927 35 -81.9056 36 -82.1670 37 -81.8515 38 -81.9988 39 -81.8634 40 -82.0023 41 -81.7654 42 -82.0042 43 -81.6002 44 -81.6676 45 -82.0512 46 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1.1269057 in kB -36.3170979 -61.6562724 -74.4787998 6.6612162 -10.6559871 2.4442691 external PRESSURE = -57.4840567 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.965E+02 -.140E+02 -.205E+02 -.106E+03 0.131E+02 0.151E+02 0.959E+01 0.536E+00 0.545E+01 -.555E-03 0.311E-03 -.187E-02 0.856E+02 -.240E+02 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-.153E+02 0.151E-01 0.413E-02 -.259E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.36757 5.08321 7.65319 0.100698 -0.294880 0.025519 2.19723 5.98588 8.16676 -0.029664 0.289275 -0.058676 2.78922 6.24100 1.51354 0.098331 -0.121961 0.310011 2.47142 4.16255 5.25458 -0.146166 -0.309931 -0.033264 3.54469 4.05080 6.36875 -0.181911 -0.230885 -0.185479 4.40782 1.70086 6.30339 0.015835 -0.140313 0.024154 0.82687 2.64971 6.79058 0.136663 -0.178414 0.138936 1.27071 3.10609 5.30733 -0.033518 0.392023 0.166618 7.89558 3.63250 8.54331 0.022529 0.071299 -0.103823 8.39761 2.55707 7.41027 0.113427 -0.106184 0.009668 7.35132 6.18496 7.39380 0.175315 0.072937 -0.068158 7.03851 4.95152 8.31339 0.431852 0.029335 0.031588 6.57054 6.50960 4.77501 -0.032228 0.080831 -0.190456 7.45079 5.82470 5.86694 -0.140145 0.059089 -0.125826 8.38408 8.19119 3.76768 -0.083389 0.323016 0.249123 6.95592 7.93224 4.34144 0.072950 0.359588 0.027865 7.61901 0.87555 1.82226 0.031367 0.036380 0.123671 8.50519 0.48682 3.00996 -0.170359 0.137805 0.043171 3.64746 4.31145 8.75365 0.189875 -0.006377 0.066178 4.31529 6.02645 7.43282 -0.098914 0.157498 0.051161 1.94885 6.97842 7.26584 0.015949 0.005590 0.009419 1.94103 5.20833 1.75117 -0.191124 -0.073044 -0.003956 2.46722 7.26434 2.33090 -0.035698 0.113350 0.089368 4.04001 5.83943 1.87112 -0.038717 0.031395 -0.108481 3.07596 3.95611 4.05100 -0.081105 -0.088044 -0.022033 1.99586 5.42998 5.24920 0.011288 0.103438 -0.074629 4.70415 4.39973 5.76854 -0.005974 -0.089408 -0.031726 4.99515 2.00001 5.12520 0.041318 -0.005634 0.188632 3.64823 0.60158 6.10998 0.031187 0.058236 0.061015 5.34257 1.37296 7.22838 -0.215155 0.027744 -0.114118 1.33272 1.40317 6.93784 -0.018759 0.123509 -0.011991 1.46969 3.49138 7.67427 -0.110742 -0.122475 -0.134618 1.70656 2.01053 4.65207 0.069635 -0.150288 0.015418 0.26317 3.66137 4.59082 -0.030056 -0.018693 0.068148 6.96541 2.91360 0.20529 0.015775 -0.109162 0.038037 8.90777 3.89907 0.37780 0.018268 -0.014357 -0.064038 8.46189 1.42374 8.16951 -0.047358 -0.168399 0.085453 7.49840 2.32034 6.44380 -0.013847 0.044732 -0.034884 6.40295 7.12484 7.60533 0.092040 0.078709 0.091257 -0.50476 6.72185 7.80135 0.003589 -0.031428 0.108167 6.89823 5.49069 0.52195 -0.023691 -0.028076 0.067019 5.88023 4.41796 7.91391 -0.305446 -0.109107 -0.089898 6.65129 5.69350 3.67916 -0.045356 0.010196 0.039844 5.27026 6.62476 5.12847 -0.080303 0.017484 0.113212 7.18449 4.49969 5.74822 0.027151 -0.114062 0.012717 -0.30076 6.00918 5.49322 0.006710 0.040077 0.015327 0.24186 8.29524 4.79919 -0.007990 -0.057202 -0.010605 -0.28261 7.18174 2.94711 -0.030254 -0.253622 -0.141247 6.74779 8.76010 5.42162 0.172343 -0.159460 -0.367808 6.04522 8.22914 3.36632 0.096917 0.034538 0.103986 7.44290 -0.16298 0.95147 -0.042096 -0.063837 0.097838 6.40130 1.34224 2.23425 0.005093 -0.014193 -0.181333 0.76013 0.53088 2.55530 -0.047938 0.146515 -0.036449 8.29992 1.48493 3.93084 0.059772 -0.127859 -0.078143 2.74069 6.69323 0.23779 -0.003076 0.338679 -0.195437 3.62187 2.71579 6.82929 0.124763 0.136835 0.087573 1.27569 5.47268 8.43802 0.080044 -0.041314 0.066025 8.15533 1.69777 1.34565 0.030292 -0.091494 -0.159039 ----------------------------------------------------------------------------------- total drift: -0.003037 0.000805 0.000772 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -320.0855371831 eV energy without entropy= -320.1124853300 energy(sigma->0) = -320.09451990 d Force = 0.5925458E-02[-0.743E-03, 0.126E-01] d Energy = 0.5611677E-02 0.314E-03 d Force = 0.1499609E+02[ 0.151E+02, 0.149E+02] d Ewald = 0.1499629E+02-0.204E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1103463E+00 (-0.8004905E+01) number of electron 337.9999995 magnetization augmentation part 48.3721759 magnetization free energy = -0.319975190377E+03 energy without entropy= -0.320003131487E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 2) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) :-0.1520148E+00 (-0.1806845E+00) number of electron 337.9999995 magnetization augmentation part 48.3847460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8715 0.8715 free energy = -0.320127205213E+03 energy without entropy= -0.320152943532E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 3) --------------------------------------- eigenvalue-minimisations : 3891 total energy-change (2. order) : 0.8482290E-03 (-0.3794088E-02) number of electron 337.9999995 magnetization augmentation part 48.3747841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1604 0.9802 1.3406 free energy = -0.320126356984E+03 energy without entropy= -0.320153792573E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 4) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.1019123E-02 (-0.1436364E-02) number of electron 337.9999995 magnetization augmentation part 48.3689108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2539 2.3148 0.9308 0.5160 free energy = -0.320127376107E+03 energy without entropy= -0.320152855051E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 5) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) :-0.1352214E-02 (-0.8602721E-03) number of electron 337.9999995 magnetization augmentation part 48.3689031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0912 2.3495 0.7401 0.7401 0.5351 free energy = -0.320128728321E+03 energy without entropy= -0.320154785929E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 6) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) : 0.1761193E-03 (-0.1077145E-03) number of electron 337.9999995 magnetization augmentation part 48.3693964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1907 2.4599 1.0745 1.0745 0.8409 0.5039 free energy = -0.320128552202E+03 energy without entropy= -0.320154511509E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 7) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.7406612E-04 (-0.9100649E-04) number of electron 337.9999995 magnetization augmentation part 48.3699032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1467 2.4605 0.5077 0.9796 0.9796 0.9766 0.9766 free energy = -0.320128478136E+03 energy without entropy= -0.320154444692E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 8) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) : 0.3977922E-05 (-0.8207066E-05) number of electron 337.9999995 magnetization augmentation part 48.3699032 magnetization free energy = -0.320128474158E+03 energy without entropy= -0.320154453249E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4772 2 -57.6963 3 -60.4970 4 -58.7138 5 -58.5903 6 -60.8155 7 -59.1595 8 -58.9910 9 -59.2305 10 -59.2405 11 -59.1038 12 -59.0571 13 -58.8272 14 -59.0294 15 -58.6371 16 -58.7457 17 -57.5550 18 -58.2658 19 -81.4028 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645.95342 647.16430 649.90679 0.03506 -7.81649 -3.02048 Kinetic 7258.10981 7241.74022 7260.85023 5.70792 -58.85784 -20.59519 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.0572803 -28.8954387 -34.3935492 2.5963182 -5.2128022 1.3466371 in kB -36.9974030 -62.6744809 -74.5999348 5.6314388 -11.3066174 2.9208688 external PRESSURE = -58.0906062 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 FORCES 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-0.145150 0.056166 0.100232 6.76960 8.75500 5.41946 0.072548 0.041130 -0.113848 6.03434 8.23637 3.37853 0.059395 0.099748 0.010091 7.42721 -0.17813 0.93987 -0.006908 -0.056161 0.148800 6.39225 1.33548 2.21106 -0.055346 0.015845 -0.115055 0.75091 0.53494 2.53919 -0.163801 0.082237 -0.011878 8.28949 1.48276 3.90942 0.015013 -0.003644 0.028168 2.74421 6.71415 0.23568 0.023065 0.156002 0.123836 3.63044 2.72168 6.83521 0.068391 0.038632 0.122219 1.28364 5.47272 8.46579 0.090320 -0.029613 0.028977 8.14685 1.68069 1.31891 0.016566 -0.127427 -0.089824 ----------------------------------------------------------------------------------- total drift: -0.002468 0.010753 0.003605 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -320.1284741578 eV energy without entropy= -320.1544532486 energy(sigma->0) = -320.13713385 d Force = 0.4337130E-01[ 0.126E-01, 0.741E-01] d Energy = 0.4293697E-01 0.434E-03 d Force = 0.3089902E+02[ 0.310E+02, 0.308E+02] d Ewald = 0.3089895E+02 0.720E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.042937 1 .order -0.043371 -0.074128 -0.012615 (g-gl).g = 0.117E+00 g.g = 0.137E+00 gl.gl = 0.181E+00 g(Force) = 0.137E+00 g(Stress)= 0.000E+00 ortho =-0.312E-02 gamma = 0.64745 trial = 0.54921 opt step = 0.66795 (harmonic = 0.66183) maximal distance =0.03376997 next E = -320.129833 (d E = -0.04430) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5659892E-02 (-0.3745699E+00) number of electron 337.9999998 magnetization augmentation part 48.3693883 magnetization free energy = -0.320122818244E+03 energy without entropy= -0.320149089098E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 2) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) :-0.6851142E-02 (-0.8206394E-02) number of electron 337.9999998 magnetization augmentation part 48.3700596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8564 0.8564 free energy = -0.320129669386E+03 energy without entropy= -0.320155154503E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 3) --------------------------------------- eigenvalue-minimisations : 3948 total energy-change (2. order) : 0.2337355E-04 (-0.1999892E-03) number of electron 337.9999998 magnetization augmentation part 48.3698544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9229 1.0378 0.8080 free energy = -0.320129646012E+03 energy without entropy= -0.320155829290E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 4) --------------------------------------- eigenvalue-minimisations : 3810 total energy-change (2. order) :-0.2401815E-04 (-0.4628274E-04) number of electron 337.9999998 magnetization augmentation part 48.3692347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2626 2.3488 0.9397 0.4994 free energy = -0.320129670031E+03 energy without entropy= -0.320155372661E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 5) --------------------------------------- eigenvalue-minimisations : 3576 total energy-change (2. order) :-0.8690113E-04 (-0.3520772E-04) number of electron 337.9999998 magnetization augmentation part 48.3692084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0989 2.3603 0.7571 0.7571 0.5210 free energy = -0.320129756932E+03 energy without entropy= -0.320155522524E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 6) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) : 0.5262133E-05 (-0.6612937E-05) number of electron 337.9999998 magnetization augmentation part 48.3692084 magnetization free energy = -0.320129751670E+03 energy without entropy= -0.320155531499E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4754 2 -57.6943 3 -60.5053 4 -58.7199 5 -58.5939 6 -60.8221 7 -59.1638 8 -58.9923 9 -59.2329 10 -59.2448 11 -59.1050 12 -59.0524 13 -58.8274 14 -59.0292 15 -58.6333 16 -58.7492 17 -57.5416 18 -58.2624 19 -81.4045 20 -81.3812 21 -81.0815 22 -81.5190 23 -81.3382 24 -81.1942 25 -81.5541 26 -81.7450 27 -81.6454 28 -81.7058 29 -81.4106 30 -81.5287 31 -81.9069 32 -82.3607 33 -81.6430 34 -81.8810 35 -81.8562 36 -82.1948 37 -81.8279 38 -82.0987 39 -81.8226 40 -82.0378 41 -81.7509 42 -81.8626 43 -81.6322 44 -81.6452 45 -82.0475 46 -82.0025 47 -81.4651 48 -81.5372 49 -81.7363 50 -81.6410 51 -80.8942 52 -80.7917 53 -81.2778 54 -81.4277 55 -77.2439 56 -77.6379 57 -38.3181 58 -37.8808 E-fermi : -2.4484 XC(G=0): -7.9716 alpha+bet : -5.8648 k-point 1 : 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-------------------------------------------------------------------------------------- Alpha Z 605.88150 605.88150 605.88150 Ewald -1374.52208 -3076.78173 -5150.74448 116.19468 439.90914 -88.66887 Hartree 6974.08632 5489.90628 3647.50348 134.33584 261.59793 -132.47869 E(xc) -1775.45883 -1775.38998 -1775.92162 -0.15955 0.84450 0.13515 Local -10797.35070 -7610.50399 -3719.84266 -252.16702 -645.18604 244.71304 n-local -1553.56547 -1550.99519 -1552.04791 -1.35648 4.21973 1.79958 augment 645.92623 647.17455 649.90852 0.02277 -7.82020 -3.05902 Kinetic 7257.87824 7241.72983 7260.88834 5.61209 -58.83376 -21.04192 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.1247889 -28.9787147 -34.3748211 2.4823231 -5.2686931 1.3992661 in kB -37.1438297 -62.8551073 -74.5593134 5.3841823 -11.4278453 3.0350215 external PRESSURE = -58.1860835 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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1.31313 0.013443 -0.135258 -0.074075 ----------------------------------------------------------------------------------- total drift: 0.006646 0.001955 0.006601 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -320.1297516696 eV energy without entropy= -320.1555314988 energy(sigma->0) = -320.13834495 d Force = 0.1326802E-02[-0.739E-04, 0.273E-02] d Energy = 0.1277512E-02 0.493E-04 d Force = 0.6716043E+01[ 0.672E+01, 0.671E+01] d Ewald = 0.6716041E+01 0.204E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5215647E-01 (-0.4410502E+01) number of electron 337.9999998 magnetization augmentation part 48.3698840 magnetization free energy = -0.320077600458E+03 energy without entropy= -0.320103694621E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 2) --------------------------------------- eigenvalue-minimisations : 3828 total energy-change (2. order) :-0.8170683E-01 (-0.9716959E-01) number of electron 337.9999998 magnetization augmentation part 48.3782634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8852 0.8852 free energy = -0.320159307284E+03 energy without entropy= -0.320184222847E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 3) --------------------------------------- eigenvalue-minimisations : 3855 total energy-change (2. order) : 0.3170053E-03 (-0.1754593E-02) number of electron 337.9999998 magnetization augmentation part 48.3723530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1818 0.9974 1.3663 free energy = -0.320158990279E+03 energy without entropy= -0.320185139630E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 4) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.8507005E-03 (-0.7945236E-03) number of electron 337.9999998 magnetization augmentation part 48.3688830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2551 2.3162 0.9407 0.5085 free energy = -0.320159840979E+03 energy without entropy= -0.320184636478E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 5) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) :-0.6771581E-03 (-0.4720070E-03) number of electron 337.9999998 magnetization augmentation part 48.3691450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0825 2.3612 0.7951 0.6690 0.5045 free energy = -0.320160518138E+03 energy without entropy= -0.320185915073E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 6) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) : 0.9324191E-04 (-0.5883061E-04) number of electron 337.9999998 magnetization augmentation part 48.3693384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1838 2.4636 1.0737 1.0737 0.8144 0.4937 free energy = -0.320160424896E+03 energy without entropy= -0.320185752726E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 7) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.4740473E-04 (-0.6088207E-04) number of electron 337.9999998 magnetization augmentation part 48.3695638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1250 2.4701 0.4959 0.9570 0.9570 0.9349 0.9349 free energy = -0.320160377491E+03 energy without entropy= -0.320185684363E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 8) --------------------------------------- eigenvalue-minimisations : 3531 total energy-change (2. order) : 0.2714580E-05 (-0.6163926E-05) number of electron 337.9999998 magnetization augmentation part 48.3695638 magnetization free energy = -0.320160374776E+03 energy without entropy= -0.320185705988E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4647 2 -57.6783 3 -60.5060 4 -58.7318 5 -58.5905 6 -60.8350 7 -59.1966 8 -59.0086 9 -59.2298 10 -59.2404 11 -59.0837 12 -59.0510 13 -58.8104 14 -59.0131 15 -58.6185 16 -58.7318 17 -57.5281 18 -58.2463 19 -81.4211 20 -81.3578 21 -81.0614 22 -81.5246 23 -81.2893 24 -81.2508 25 -81.5780 26 -81.7285 27 -81.6392 28 -81.6937 29 -81.5095 30 -81.4982 31 -81.9385 32 -82.3824 33 -81.7006 34 -81.8300 35 -81.8840 36 -82.1527 37 -81.8963 38 -81.9629 39 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-.306E+01 -.466E+01 0.289E+01 0.674E-03 -.540E-03 -.648E-03 ----------------------------------------------------------------------------------------------- 0.250E+02 -.188E+02 0.232E+02 -.497E-13 0.348E-12 0.835E-13 -.250E+02 0.189E+02 -.232E+02 0.389E-01 -.636E-01 0.127E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.37041 5.07116 7.67369 -0.070514 0.146986 0.048687 2.19956 5.99536 8.18626 0.087880 0.038592 0.034676 2.80584 6.26688 1.52816 -0.134329 0.183357 -0.083292 2.46455 4.14783 5.25735 0.037844 0.093503 -0.009181 3.54003 4.04413 6.37350 0.001268 0.049881 0.032033 4.41739 1.70365 6.31607 0.046567 0.066898 0.050974 0.84298 2.63678 6.80844 -0.077571 -0.011312 -0.045352 1.27424 3.10611 5.32027 -0.159187 -0.137368 -0.025750 7.90093 3.63074 8.53665 0.067365 -0.042898 0.057800 8.40922 2.54414 7.41297 -0.177654 -0.079464 -0.084759 7.35989 6.18746 7.38664 0.045507 -0.026197 0.032528 7.05546 4.95086 8.30769 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3.38922 0.012675 0.155429 -0.087833 7.41312 -0.19329 0.93383 0.012244 -0.114153 0.094048 6.38226 1.33003 2.18746 -0.035970 0.047004 -0.091615 0.73735 0.54047 2.52454 -0.000981 0.069112 -0.060664 8.28028 1.48140 3.89156 -0.020050 0.102827 0.118900 2.74817 6.73622 0.23896 -0.036449 -0.050716 0.117021 3.63970 2.72742 6.84411 0.015762 -0.112553 0.107318 1.29338 5.47205 8.49130 0.036485 -0.002254 0.019492 8.13959 1.66161 1.29284 0.050949 -0.044140 -0.107931 ----------------------------------------------------------------------------------- total drift: 0.003584 0.004079 0.001374 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -320.1603747764 eV energy without entropy= -320.1857059881 energy(sigma->0) = -320.16881851 d Force = 0.3074344E-01[ 0.108E-01, 0.506E-01] d Energy = 0.3062311E-01 0.120E-03 d Force = 0.2387143E+02[ 0.240E+02, 0.238E+02] d Ewald = 0.2387193E+02-0.505E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.030623 1 .order -0.030743 -0.050648 -0.010839 (g-gl).g = 0.896E-01 g.g = 0.888E-01 gl.gl = 0.137E+00 g(Force) = 0.888E-01 g(Stress)= 0.000E+00 ortho =-0.622E-03 gamma = 0.65403 trial = 0.57296 opt step = 0.73266 (harmonic = 0.72896) maximal distance =0.02494227 next E = -320.161883 (d E = -0.03213) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4801409E-02 (-0.3430083E+00) number of electron 337.9999996 magnetization augmentation part 48.3698179 magnetization free energy = -0.320155576082E+03 energy without entropy= -0.320180985183E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 2) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) :-0.6184759E-02 (-0.7403690E-02) number of electron 337.9999996 magnetization augmentation part 48.3707267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8951 0.8951 free energy = -0.320161760841E+03 energy without entropy= -0.320186765363E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 3) --------------------------------------- eigenvalue-minimisations : 3891 total energy-change (2. order) :-0.2496672E-04 (-0.1366781E-03) number of electron 337.9999996 magnetization augmentation part 48.3703331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1069 0.9781 1.2358 free energy = -0.320161785808E+03 energy without entropy= -0.320187226560E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 4) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) :-0.6494238E-04 (-0.4886365E-04) number of electron 337.9999996 magnetization augmentation part 48.3697756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2646 2.3411 0.9507 0.5021 free energy = -0.320161850750E+03 energy without entropy= -0.320186876390E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 5) --------------------------------------- eigenvalue-minimisations : 3612 total energy-change (2. order) :-0.4696653E-04 (-0.3156702E-04) number of electron 337.9999996 magnetization augmentation part 48.3698910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0845 2.3743 0.8468 0.6055 0.5117 free energy = -0.320161897717E+03 energy without entropy= -0.320187106548E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 6) --------------------------------------- eigenvalue-minimisations : 3639 total energy-change (2. order) : 0.5623649E-05 (-0.4987678E-05) number of electron 337.9999996 magnetization augmentation part 48.3698910 magnetization free energy = -0.320161892093E+03 energy without entropy= -0.320187094073E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4623 2 -57.6747 3 -60.5076 4 -58.7358 5 -58.5898 6 -60.8390 7 -59.2058 8 -59.0135 9 -59.2287 10 -59.2403 11 -59.0769 12 -59.0498 13 -58.8050 14 -59.0083 15 -58.6142 16 -58.7258 17 -57.5227 18 -58.2427 19 -81.4227 20 -81.3530 21 -81.0565 22 -81.5306 23 -81.2713 24 -81.2670 25 -81.5855 26 -81.7258 27 -81.6388 28 -81.6920 29 -81.5399 30 -81.4882 31 -81.9458 32 -82.3884 33 -81.7175 34 -81.8177 35 -81.8917 36 -82.1409 37 -81.9128 38 -81.9271 39 -81.8222 40 -81.9831 41 -81.7471 42 -81.9010 43 -81.6330 44 -81.6042 45 -82.0038 46 -82.0029 47 -81.5027 48 -81.5505 49 -81.7595 50 -81.6304 51 -80.9030 52 -80.7677 53 -81.2999 54 -81.4281 55 -77.2380 56 -77.6401 57 -38.3102 58 -37.9279 E-fermi : -2.4264 XC(G=0): -7.9729 alpha+bet : -5.8648 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4141 2.00000 2 -28.3071 2.00000 3 -28.1475 2.00000 4 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4.14603 5.25680 0.093153 0.138492 0.034443 3.53970 4.04329 6.37379 -0.006667 0.074267 0.051105 4.41741 1.70313 6.31716 0.115672 0.133183 0.077031 0.84410 2.63539 6.81001 -0.071278 -0.008889 -0.046095 1.27523 3.10502 5.32200 -0.240005 -0.113595 -0.055763 7.90061 3.63059 8.53592 0.134203 -0.056137 0.076936 8.41221 2.54245 7.41475 -0.325942 -0.077820 -0.187149 7.36067 6.18778 7.38567 0.063260 -0.036736 0.056188 7.05583 4.95058 8.30700 -0.067213 0.058018 -0.098493 6.55389 6.51779 4.76788 -0.060724 0.000493 0.101684 7.44358 5.82624 5.84939 0.001621 0.026354 0.072605 8.37386 8.19492 3.74650 -0.080056 -0.066981 -0.169777 6.95738 7.94161 4.33604 0.079027 -0.132445 -0.120147 7.59929 0.85514 1.78670 -0.129280 -0.093950 0.010964 8.47926 0.48340 2.97762 -0.000794 0.007839 -0.048151 3.65355 4.30414 8.77610 0.145832 -0.031272 0.013098 4.31480 6.02393 7.46505 -0.066830 0.039257 -0.039076 1.92816 6.95461 7.26168 0.067756 0.017396 0.051977 1.92570 5.25774 1.76602 0.052861 0.127180 -0.003166 2.51813 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5.88489 4.42325 7.90660 -0.000044 -0.081609 0.017052 6.58781 5.69579 3.67984 -0.036345 0.041288 -0.020029 5.26401 6.65325 5.17108 0.061661 0.058802 -0.035243 7.18962 4.49440 5.73461 0.013106 0.138359 0.004606 -0.30830 6.02120 5.47717 0.008219 0.014550 -0.035925 0.24280 8.29504 4.76006 0.095508 -0.028814 0.042857 -0.31337 7.16658 2.91962 -0.044621 0.027506 0.039053 6.79515 8.75242 5.41502 -0.021664 0.230337 0.160062 6.02432 8.24828 3.39147 0.001858 0.167072 -0.109450 7.41014 -0.19661 0.93285 0.015530 -0.132826 0.074307 6.38002 1.32892 2.18228 -0.026407 0.053618 -0.090629 0.73412 0.54176 2.52142 0.050618 0.069528 -0.074485 8.27834 1.48115 3.88788 -0.026431 0.123707 0.136092 2.74906 6.74112 0.24001 -0.053582 -0.095622 0.097735 3.64176 2.72866 6.84623 0.004169 -0.148903 0.101808 1.29561 5.47186 8.49673 0.021632 0.005266 0.018679 8.13808 1.65732 1.28719 0.061860 -0.018305 -0.117772 ----------------------------------------------------------------------------------- total drift: 0.003817 -0.005465 0.003357 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -320.1618920933 eV energy without entropy= -320.1870940735 energy(sigma->0) = -320.17029275 d Force = 0.1544050E-02[ 0.668E-04, 0.302E-02] d Energy = 0.1517317E-02 0.267E-04 d Force = 0.6687185E+01[ 0.669E+01, 0.668E+01] d Ewald = 0.6687200E+01-0.150E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4859169E-01 (-0.4087480E+01) number of electron 338.0000003 magnetization augmentation part 48.3686791 magnetization free energy = -0.320113306022E+03 energy without entropy= -0.320138202384E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.7612171E-01 (-0.9033569E-01) number of electron 338.0000003 magnetization augmentation part 48.3807991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8973 0.8973 free energy = -0.320189427731E+03 energy without entropy= -0.320215144232E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 3) --------------------------------------- eigenvalue-minimisations : 3891 total energy-change (2. order) :-0.4200667E-04 (-0.1369368E-02) number of electron 338.0000003 magnetization augmentation part 48.3726849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4275 1.0215 1.8335 free energy = -0.320189469737E+03 energy without entropy= -0.320214631330E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 4) --------------------------------------- eigenvalue-minimisations : 3666 total energy-change (2. order) :-0.1550865E-02 (-0.9449208E-03) number of electron 338.0000003 magnetization augmentation part 48.3705213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2641 2.3165 0.9440 0.5317 free energy = -0.320191020603E+03 energy without entropy= -0.320217300496E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 5) --------------------------------------- eigenvalue-minimisations : 3828 total energy-change (2. order) :-0.1991112E-04 (-0.2889633E-03) number of electron 338.0000003 magnetization augmentation part 48.3699549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0785 2.3620 0.8693 0.5414 0.5414 free energy = -0.320191040514E+03 energy without entropy= -0.320216407214E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 6) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.1203182E-03 (-0.4423866E-04) number of electron 338.0000003 magnetization augmentation part 48.3701992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1459 2.4357 0.9681 0.9681 0.8279 0.5298 free energy = -0.320190920195E+03 energy without entropy= -0.320216367213E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 7) --------------------------------------- eigenvalue-minimisations : 3702 total energy-change (2. order) : 0.6261224E-04 (-0.4815029E-04) number of electron 338.0000003 magnetization augmentation part 48.3707391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1381 2.4737 0.9933 0.9933 0.9170 0.9170 0.5343 free energy = -0.320190857583E+03 energy without entropy= -0.320216314166E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 8) --------------------------------------- eigenvalue-minimisations : 3405 total energy-change (2. order) :-0.5908696E-06 (-0.5137722E-05) number of electron 338.0000003 magnetization augmentation part 48.3707391 magnetization free energy = -0.320190858174E+03 energy without entropy= -0.320216291126E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4641 2 -57.6804 3 -60.4953 4 -58.7222 5 -58.5898 6 -60.8251 7 -59.1708 8 -59.0062 9 -59.1994 10 -59.2272 11 -59.0656 12 -59.0425 13 -58.8221 14 -59.0132 15 -58.6411 16 -58.7224 17 -57.5412 18 -58.2616 19 -81.3926 20 -81.3656 21 -81.0525 22 -81.5095 23 -81.2916 24 -81.2077 25 -81.5595 26 -81.7572 27 -81.6508 28 -81.6908 29 -81.4985 30 -81.4671 31 -81.8952 32 -82.3665 33 -81.7620 34 -81.8257 35 -81.8994 36 -82.1329 37 -81.9078 38 -81.9829 39 -81.8188 40 -81.9588 41 -81.7318 42 -81.9443 43 -81.6293 44 -81.6288 45 -82.0180 46 -82.0038 47 -81.4697 48 -81.6430 49 -81.6906 50 -81.6353 51 -80.9432 52 -80.7891 53 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(eV/Angst) ----------------------------------------------------------------------------------- 3.36943 5.07074 7.68448 -0.009771 0.134952 0.081128 2.20384 6.00097 8.19730 -0.053416 -0.029628 0.010654 2.80780 6.28409 1.52941 -0.050619 0.091743 0.066105 2.46115 4.14443 5.25609 0.113402 -0.081860 0.109528 3.53849 4.04281 6.37622 -0.045686 0.040571 0.068987 4.42084 1.70540 6.32284 0.108845 0.010733 0.105080 0.84553 2.63074 6.81361 -0.011781 -0.122706 0.053288 1.27135 3.09826 5.32584 -0.097857 0.121626 0.111864 7.90351 3.62849 8.53586 0.154522 -0.030012 -0.062643 8.41214 2.53486 7.41492 -0.074701 0.069363 -0.041378 7.36497 6.18770 7.38423 0.084978 0.004413 0.069114 7.05504 4.95139 8.30194 0.210261 -0.028249 0.005963 6.54733 6.52160 4.76839 -0.014055 -0.030576 0.069651 7.44203 5.82801 5.84578 0.022498 0.078409 0.112953 8.37246 8.19228 3.73361 -0.128767 0.089861 0.094703 6.96032 7.94083 4.33044 -0.095643 0.130091 0.072733 7.58968 0.84690 1.77414 -0.009529 0.044023 0.031441 8.47357 0.48400 2.96733 -0.061973 0.069330 0.026405 3.66198 4.30068 8.78374 0.054088 0.071711 -0.092896 4.31053 6.02609 7.47329 0.065605 0.045701 -0.080785 1.92410 6.95083 7.25985 0.124164 -0.055228 0.165400 1.92190 5.27619 1.77037 0.023946 0.123485 -0.000186 2.53057 7.32082 2.35046 -0.034197 -0.061319 0.027405 4.04815 5.84237 1.85993 -0.080847 0.015057 -0.052289 3.07122 3.92443 4.05798 -0.050778 -0.103786 -0.046633 1.98921 5.41476 5.22880 0.032929 0.029472 -0.010092 4.69590 4.40977 5.78202 -0.028511 -0.005460 -0.171170 5.02736 2.00813 5.15780 -0.068022 -0.041257 0.038993 3.65632 0.61440 6.13229 -0.000963 -0.026711 -0.075031 5.34699 1.37955 7.24876 -0.027313 -0.097440 0.080337 1.36023 1.39160 6.96231 -0.050523 -0.016367 -0.018479 1.48298 3.46808 7.69588 -0.044156 0.061199 -0.040180 1.70493 1.99997 4.66865 0.027573 -0.208311 0.013727 0.25900 3.64534 4.61325 -0.093006 -0.018383 0.091755 6.97463 2.91880 0.20715 -0.014718 -0.072072 -0.015931 8.91752 3.89985 0.36771 0.026046 -0.014688 -0.012403 8.44744 1.39695 8.16839 0.013080 -0.093983 -0.035207 7.52107 2.32163 6.43137 0.054530 -0.017947 0.031575 6.42913 7.13621 7.61413 0.011179 0.023141 0.031615 -0.49082 6.70884 7.81406 0.010679 -0.060179 -0.139837 6.91796 5.48529 0.51422 -0.016417 -0.008318 0.026328 5.89004 4.42235 7.90634 -0.213255 -0.107745 -0.079644 6.56807 5.69748 3.67907 -0.032288 0.076548 0.037677 5.26327 6.66375 5.18298 0.038003 0.068706 -0.047103 7.19214 4.49743 5.73101 -0.039688 0.063993 -0.001856 -0.31198 6.02505 5.47194 0.077733 0.033411 -0.071820 0.24471 8.29360 4.74910 0.065261 -0.027251 -0.046432 -0.32588 7.16472 2.91499 0.074756 -0.129868 -0.141141 6.80884 8.75813 5.41697 0.010508 0.042819 -0.032545 6.01911 8.26028 3.39535 0.071675 0.110713 -0.050095 7.40120 -0.21093 0.93191 -0.002886 -0.199100 0.021368 6.37219 1.32698 2.16330 -0.032913 0.057665 -0.072322 0.72543 0.54788 2.50943 0.099186 0.061569 -0.080787 8.27145 1.48398 3.88022 -0.021095 0.013708 0.026786 2.75031 6.75376 0.24614 -0.086690 -0.049731 -0.111533 3.64839 2.72824 6.85589 -0.027609 -0.026686 0.025551 1.30329 5.47142 8.51442 0.050928 0.066342 -0.017830 8.13513 1.64325 1.26591 -0.006701 -0.085492 -0.059867 ----------------------------------------------------------------------------------- total drift: 0.002770 0.009785 -0.000162 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -320.1908581741 eV energy without entropy= -320.2162911260 energy(sigma->0) = -320.19933582 d Force = 0.2914245E-01[ 0.129E-01, 0.453E-01] d Energy = 0.2896608E-01 0.176E-03 d Force = 0.2894854E+02[ 0.290E+02, 0.289E+02] d Ewald = 0.2894916E+02-0.621E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028966 1 .order -0.029142 -0.045348 -0.012937 (g-gl).g = 0.739E-01 g.g = 0.746E-01 gl.gl = 0.888E-01 g(Force) = 0.746E-01 g(Stress)= 0.000E+00 ortho = 0.418E-03 gamma = 0.83257 trial = 0.60490 opt step = 0.85807 (harmonic = 0.84635) maximal distance =0.02616170 next E = -320.193553 (d E = -0.03166) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1088551E-01 (-0.7164654E+00) number of electron 338.0000008 magnetization augmentation part 48.3701131 magnetization free energy = -0.320179972072E+03 energy without entropy= -0.320205304507E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 2) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) :-0.1305093E-01 (-0.1553098E-01) number of electron 338.0000007 magnetization augmentation part 48.3737438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9105 0.9105 free energy = -0.320193023001E+03 energy without entropy= -0.320218695857E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 3) --------------------------------------- eigenvalue-minimisations : 3882 total energy-change (2. order) :-0.6452209E-04 (-0.2320515E-03) number of electron 338.0000008 magnetization augmentation part 48.3716880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4547 1.0250 1.8844 free energy = -0.320193087523E+03 energy without entropy= -0.320218552911E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 4) --------------------------------------- eigenvalue-minimisations : 3693 total energy-change (2. order) :-0.3143643E-03 (-0.1676110E-03) number of electron 338.0000007 magnetization augmentation part 48.3712720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2677 2.3273 0.9552 0.5206 free energy = -0.320193401887E+03 energy without entropy= -0.320219300281E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 5) --------------------------------------- eigenvalue-minimisations : 3828 total energy-change (2. order) : 0.1167465E-04 (-0.5554907E-04) number of electron 338.0000008 magnetization augmentation part 48.3710309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0680 2.3673 0.8924 0.5062 0.5062 free energy = -0.320193390212E+03 energy without entropy= -0.320218941085E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 6) --------------------------------------- eigenvalue-minimisations : 3639 total energy-change (2. order) : 0.1940475E-04 (-0.7313816E-05) number of electron 338.0000008 magnetization augmentation part 48.3711056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1297 2.4308 0.9326 0.9326 0.8407 0.5117 free energy = -0.320193370808E+03 energy without entropy= -0.320218958568E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 7) --------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1272966E-04 (-0.8340407E-05) number of electron 338.0000008 magnetization augmentation part 48.3712549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1278 2.4775 1.0183 1.0183 0.8660 0.8660 0.5205 free energy = -0.320193358078E+03 energy without entropy= -0.320218958646E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 8) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1226217E-06 (-0.1096366E-05) number of electron 338.0000008 magnetization augmentation part 48.3712549 magnetization free energy = -0.320193357955E+03 energy without entropy= -0.320218949426E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4647 2 -57.6834 3 -60.4916 4 -58.7164 5 -58.5893 6 -60.8177 7 -59.1554 8 -59.0032 9 -59.1871 10 -59.2221 11 -59.0612 12 -59.0395 13 -58.8298 14 -59.0161 15 -58.6534 16 -58.7210 17 -57.5492 18 -58.2706 19 -81.3783 20 -81.3711 21 -81.0509 22 -81.5032 23 -81.2995 24 -81.1836 25 -81.5483 26 -81.7712 27 -81.6560 28 -81.6897 29 -81.4806 30 -81.4561 31 -81.8721 32 -82.3565 33 -81.7806 34 -81.8297 35 -81.9028 36 -82.1294 37 -81.9048 38 -82.0068 39 -81.8178 40 -81.9483 41 -81.7259 42 -81.9627 43 -81.6286 44 -81.6384 45 -82.0249 46 -82.0054 47 -81.4584 48 -81.6825 49 -81.6625 50 -81.6370 51 -80.9590 52 -80.7991 53 -81.3567 54 -81.4103 55 -77.2768 56 -77.6372 57 -38.2597 58 -37.8971 E-fermi : -2.4337 XC(G=0): -7.9749 alpha+bet : -5.8648 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4088 2.00000 2 -28.2605 2.00000 3 -28.1346 2.00000 4 -28.0319 2.00000 5 -27.9424 2.00000 6 -27.8007 2.00000 7 -27.6657 2.00000 8 -27.5842 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -320.1933579553 eV energy without entropy= -320.2189494259 energy(sigma->0) = -320.20188845 d Force = 0.2547297E-02[-0.320E-03, 0.541E-02] d Energy = 0.2499781E-02 0.475E-04 d Force = 0.1213942E+02[ 0.121E+02, 0.121E+02] d Ewald = 0.1213947E+02-0.484E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3929892E-01 (-0.3484142E+01) number of electron 338.0000015 magnetization augmentation part 48.3605434 magnetization free energy = -0.320154059159E+03 energy without entropy= -0.320179524146E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 2) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) :-0.6434308E-01 (-0.7662858E-01) number of electron 338.0000015 magnetization augmentation part 48.3709567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9047 0.9047 free energy = -0.320218402242E+03 energy without entropy= -0.320243941217E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 3) --------------------------------------- eigenvalue-minimisations : 3855 total energy-change (2. order) :-0.1456912E-03 (-0.1100837E-02) number of electron 338.0000015 magnetization augmentation part 48.3630452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5425 1.0148 2.0701 free energy = -0.320218547933E+03 energy without entropy= -0.320244088580E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 4) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) :-0.1525122E-02 (-0.9437041E-03) number of electron 338.0000015 magnetization augmentation part 48.3594021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2899 2.3215 0.9103 0.6380 free energy = -0.320220073055E+03 energy without entropy= -0.320245340711E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 5) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.6330743E-04 (-0.1786699E-03) number of electron 338.0000015 magnetization augmentation part 48.3601855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2224 2.4127 0.8936 0.7917 0.7917 free energy = -0.320220009747E+03 energy without entropy= -0.320245476153E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 6) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) : 0.1148669E-03 (-0.5491489E-04) number of electron 338.0000015 magnetization augmentation part 48.3603978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1623 2.4650 0.9753 0.9753 0.8324 0.5635 free energy = -0.320219894880E+03 energy without entropy= -0.320245254771E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 7) --------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) : 0.2988964E-04 (-0.2403036E-04) number of electron 338.0000015 magnetization augmentation part 48.3610696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1699 2.4504 1.1176 1.1176 0.9171 0.9171 0.4995 free energy = -0.320219864991E+03 energy without entropy= -0.320245343991E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 8) --------------------------------------- eigenvalue-minimisations : 3351 total energy-change (2. order) : 0.1151551E-05 (-0.3463861E-05) number of electron 338.0000015 magnetization augmentation part 48.3610696 magnetization free energy = -0.320219863839E+03 energy without entropy= -0.320245340163E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4695 2 -57.6853 3 -60.4977 4 -58.7179 5 -58.5895 6 -60.8140 7 -59.1570 8 -58.9952 9 -59.2082 10 -59.2336 11 -59.0826 12 -59.0454 13 -58.8336 14 -59.0166 15 -58.6445 16 -58.7243 17 -57.5442 18 -58.2778 19 -81.3825 20 -81.3648 21 -81.0683 22 -81.5088 23 -81.3423 24 -81.1749 25 -81.5284 26 -81.7520 27 -81.6348 28 -81.6935 29 -81.4366 30 -81.4806 31 -81.8897 32 -82.3480 33 -81.7172 34 -81.8577 35 -81.8827 36 -82.1603 37 -81.8865 38 -82.0546 39 -81.8134 40 -81.9835 41 -81.7363 42 -81.8986 43 -81.6274 44 -81.6522 45 -82.0221 46 -81.9915 47 -81.4526 48 -81.6312 49 -81.6767 50 -81.6450 51 -80.9245 52 -80.8126 53 -81.3314 54 -81.4276 55 -77.2765 56 -77.6322 57 -38.2984 58 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-0.038297 0.095139 -0.029597 1.31455 5.47296 8.53626 -0.058131 0.037183 -0.023842 8.13052 1.62267 1.23793 -0.050518 -0.099517 -0.038251 ----------------------------------------------------------------------------------- total drift: 0.005783 0.008092 0.005247 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -320.2198638393 eV energy without entropy= -320.2453401634 energy(sigma->0) = -320.22835595 d Force = 0.2673364E-01[ 0.158E-01, 0.376E-01] d Energy = 0.2650588E-01 0.228E-03 d Force = 0.3267775E+02[ 0.327E+02, 0.326E+02] d Ewald = 0.3267808E+02-0.327E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026506 1 .order -0.026734 -0.037621 -0.015846 (g-gl).g = 0.818E-01 g.g = 0.807E-01 gl.gl = 0.746E-01 g(Force) = 0.807E-01 g(Stress)= 0.000E+00 ortho =-0.126E-02 gamma = 1.09686 trial = 0.47407 opt step = 0.86359 (harmonic = 0.81906) maximal distance =0.03399912 next E = -320.226247 (d E = -0.03289) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3881375E-01 (-0.2351910E+01) number of electron 338.0000016 magnetization augmentation part 48.3520194 magnetization free energy = -0.320181051245E+03 energy without entropy= -0.320206428348E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 2) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) :-0.4314884E-01 (-0.5149181E-01) number of electron 338.0000016 magnetization augmentation part 48.3600660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9097 0.9097 free energy = -0.320224200087E+03 energy without entropy= -0.320249644771E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 3) --------------------------------------- eigenvalue-minimisations : 3846 total energy-change (2. order) :-0.1451553E-03 (-0.7404003E-03) number of electron 338.0000016 magnetization augmentation part 48.3541424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5464 1.0171 2.0758 free energy = -0.320224345242E+03 energy without entropy= -0.320249791582E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 4) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) :-0.1083455E-02 (-0.6309249E-03) number of electron 338.0000016 magnetization augmentation part 48.3514135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2918 2.3254 0.9141 0.6357 free energy = -0.320225428697E+03 energy without entropy= -0.320250663512E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 5) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.4623287E-04 (-0.1187508E-03) number of electron 338.0000016 magnetization augmentation part 48.3519875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2288 2.4169 0.8966 0.8009 0.8009 free energy = -0.320225382464E+03 energy without entropy= -0.320250770141E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 6) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) : 0.7946934E-04 (-0.3820548E-04) number of electron 338.0000016 magnetization augmentation part 48.3521790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1652 2.4650 0.9742 0.9742 0.8292 0.5833 free energy = -0.320225302995E+03 energy without entropy= -0.320250607559E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 7) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) : 0.1814455E-04 (-0.1539974E-04) number of electron 338.0000016 magnetization augmentation part 48.3526950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1715 2.4525 1.1262 1.1262 0.9100 0.9100 0.5039 free energy = -0.320225284850E+03 energy without entropy= -0.320250686496E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 8) --------------------------------------- eigenvalue-minimisations : 2568 total energy-change (2. order) : 0.1026441E-05 (-0.2095543E-05) number of electron 338.0000016 magnetization augmentation part 48.3526950 magnetization free energy = -0.320225283824E+03 energy without entropy= -0.320250680855E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4738 2 -57.6874 3 -60.5027 4 -58.7189 5 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7.19454 4.50485 5.72370 -0.080243 0.024304 0.041172 -0.31487 6.03441 5.45796 0.005058 0.044106 -0.033336 0.25069 8.28963 4.72383 -0.035939 -0.000819 -0.175336 -0.34542 7.15269 2.89666 0.014965 0.140079 -0.005990 6.83691 8.76805 5.41622 -0.060366 -0.004992 -0.019875 6.01303 8.28769 3.40200 0.062047 0.044646 0.021807 7.38296 -0.24882 0.93003 0.018479 -0.014722 0.137538 6.35517 1.32556 2.12296 0.019702 0.045083 -0.056150 0.71318 0.56243 2.48217 -0.089015 0.021667 0.023455 8.25701 1.48826 3.86424 -0.019626 -0.033961 -0.068710 2.74859 6.77764 0.24995 -0.054399 0.063565 -0.018480 3.65980 2.72845 6.87480 -0.035299 0.151622 -0.050798 1.32117 5.47439 8.54812 -0.157631 -0.008092 -0.014503 8.12774 1.61060 1.22225 -0.063926 -0.091200 -0.038445 ----------------------------------------------------------------------------------- total drift: 0.004302 0.005306 0.003615 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -320.2252838238 eV energy without entropy= -320.2506808551 energy(sigma->0) = -320.23374950 d Force = 0.5676130E-02[-0.167E-02, 0.130E-01] d Energy = 0.5419985E-02 0.256E-03 d Force = 0.2692941E+02[ 0.270E+02, 0.269E+02] d Ewald = 0.2692961E+02-0.198E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6100720E-01 (-0.4463366E+01) number of electron 338.0000011 magnetization augmentation part 48.3560358 magnetization free energy = -0.320164277653E+03 energy without entropy= -0.320189453071E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 2) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) :-0.8322449E-01 (-0.9817770E-01) number of electron 338.0000011 magnetization augmentation part 48.3648464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9110 0.9110 free energy = -0.320247502147E+03 energy without entropy= -0.320272834030E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 3) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) :-0.1902142E-03 (-0.1411210E-02) number of electron 338.0000011 magnetization augmentation part 48.3582108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5461 1.0197 2.0725 free energy = -0.320247692361E+03 energy without entropy= -0.320272966560E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 4) --------------------------------------- eigenvalue-minimisations : 3657 total energy-change (2. order) :-0.1826074E-02 (-0.1170331E-02) number of electron 338.0000011 magnetization augmentation part 48.3555160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 2.3311 0.9161 0.6415 free energy = -0.320249518434E+03 energy without entropy= -0.320274695890E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 5) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) : 0.8505072E-04 (-0.2161188E-03) number of electron 338.0000011 magnetization augmentation part 48.3560963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2903 2.4513 0.9003 0.9048 0.9048 free energy = -0.320249433384E+03 energy without entropy= -0.320274599725E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 6) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) : 0.1790293E-03 (-0.1100714E-03) number of electron 338.0000011 magnetization augmentation part 48.3560435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2730 2.4563 0.9804 0.9804 0.9740 0.9740 free energy = -0.320249254354E+03 energy without entropy= -0.320274476692E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 7) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) : 0.4246103E-06 (-0.2111300E-04) number of electron 338.0000011 magnetization augmentation part 48.3567472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2329 2.4704 0.9326 0.9326 1.1892 1.1892 0.6836 free energy = -0.320249253930E+03 energy without entropy= -0.320274433681E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 8) --------------------------------------- eigenvalue-minimisations : 2271 total energy-change (2. order) : 0.2398578E-05 (-0.1479821E-05) number of electron 338.0000011 magnetization augmentation part 48.3567472 magnetization free energy = -0.320249251531E+03 energy without entropy= -0.320274479490E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4628 2 -57.6641 3 -60.5057 4 -58.7095 5 -58.5692 6 -60.8252 7 -59.1793 8 -58.9784 9 -59.2410 10 -59.2475 11 -59.0864 12 -59.0620 13 -58.8177 14 -59.0014 15 -58.6136 16 -58.7213 17 -57.5290 18 -58.2716 19 -81.4208 20 -81.3497 21 -81.0738 22 -81.5203 23 -81.3516 24 -81.2266 25 -81.5226 26 -81.7019 27 -81.6098 28 -81.6938 29 -81.4704 30 -81.5077 31 -81.9498 32 -82.3515 33 -81.6692 34 -81.8414 35 -81.8968 36 -82.1659 37 -81.9203 38 -81.9947 39 -81.8139 40 -82.0016 41 -81.7478 42 -81.8951 43 -81.6289 44 -81.6239 45 -81.9944 46 -81.9761 47 -81.4689 48 -81.5506 49 -81.7263 50 -81.6524 51 -80.8943 52 -80.8169 53 -81.3010 54 -81.4467 55 -77.2608 56 -77.6139 57 -38.3187 58 -37.9197 E-fermi : -2.4162 XC(G=0): -7.9788 alpha+bet : -5.8648 k-point 1 : 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0.117989 0.007775 -0.239811 2.20886 6.00858 8.22342 0.099710 -0.071272 -0.000706 2.81112 6.32497 1.53837 -0.040419 -0.001575 -0.057749 2.46070 4.12621 5.26250 -0.117947 0.027412 0.060411 3.53452 4.04213 6.38831 0.050152 -0.002546 -0.069076 4.43468 1.70494 6.34740 -0.064826 0.025840 0.027130 0.85104 2.60707 6.83200 0.035025 0.169124 -0.043240 1.26274 3.08924 5.34923 0.022277 -0.189511 -0.068053 7.91995 3.61892 8.52660 -0.022916 -0.063810 0.074494 8.42177 2.52051 7.42103 -0.106619 -0.145046 -0.173867 7.38142 6.18932 7.38436 -0.043913 -0.081759 -0.036431 7.06851 4.94256 8.29274 -0.061970 -0.013922 -0.036034 6.53146 6.53448 4.77288 0.002095 0.186380 0.046974 7.44257 5.83997 5.84290 0.018682 0.010754 -0.093130 8.36164 8.19285 3.71027 0.040028 -0.057159 -0.127888 6.95531 7.95625 4.32754 0.120722 -0.040157 -0.033915 7.56505 0.82675 1.73908 0.006669 -0.134445 0.000397 8.45306 0.49217 2.94124 0.022094 -0.105650 -0.040563 3.68511 4.30257 8.79439 -0.042867 0.101992 0.034195 4.30950 6.03634 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-0.007424 -0.021009 0.036172 -0.46954 6.69639 7.80413 0.071263 -0.039628 -0.082897 6.93134 5.47451 0.50675 -0.004772 -0.065127 -0.013479 5.89261 4.41471 7.89758 0.157782 0.033968 -0.035821 6.50925 5.71066 3.68408 0.049428 0.095020 0.102065 5.26038 6.70023 5.21381 -0.049097 0.042366 -0.001714 7.19335 4.50902 5.72133 -0.062905 0.056338 0.040976 -0.31552 6.04000 5.45029 0.019048 0.024573 -0.016165 0.25281 8.28765 4.70749 0.052910 0.006863 -0.071824 -0.35337 7.14961 2.88699 -0.012064 0.188476 0.036144 6.84839 8.77230 5.41482 -0.115528 0.084625 0.125665 6.01230 8.30179 3.40545 -0.009792 0.042139 0.021679 7.37500 -0.26771 0.93255 0.008804 0.004835 0.126321 6.34767 1.32632 2.10276 0.061837 0.013278 -0.050294 0.70598 0.56993 2.46983 -0.074508 0.016023 0.045171 8.24982 1.48922 3.85513 -0.023311 0.004493 -0.055784 2.74595 6.79001 0.25022 0.001795 0.030091 0.155882 3.66394 2.73241 6.88217 0.025461 0.001276 -0.017639 1.32580 5.47602 8.56304 -0.171804 -0.035615 -0.028038 8.12260 1.59280 1.20111 -0.060279 -0.072497 -0.047377 ----------------------------------------------------------------------------------- total drift: 0.001398 0.005869 -0.001172 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -320.2492515310 eV energy without entropy= -320.2744794896 energy(sigma->0) = -320.25766085 d Force = 0.2421163E-01[ 0.106E-01, 0.379E-01] d Energy = 0.2396771E-01 0.244E-03 d Force = 0.1333906E+02[ 0.134E+02, 0.132E+02] d Ewald = 0.1333897E+02 0.909E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023968 1 .order -0.024212 -0.037868 -0.010556 (g-gl).g = 0.793E-01 g.g = 0.783E-01 gl.gl = 0.807E-01 g(Force) = 0.783E-01 g(Stress)= 0.000E+00 ortho =-0.428E-02 gamma = 0.98174 trial = 0.51094 opt step = 0.72466 (harmonic = 0.70842) maximal distance =0.02811274 next E = -320.251441 (d E = -0.02616) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1263977E-01 (-0.7811347E+00) number of electron 338.0000011 magnetization augmentation part 48.3576293 magnetization free energy = -0.320236614155E+03 energy without entropy= -0.320261732336E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 2) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) :-0.1425502E-01 (-0.1690393E-01) number of electron 338.0000011 magnetization augmentation part 48.3596906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9217 0.9217 free energy = -0.320250869178E+03 energy without entropy= -0.320276032274E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 3) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) :-0.8918500E-04 (-0.2395010E-03) number of electron 338.0000011 magnetization augmentation part 48.3585327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5653 1.0233 2.1073 free energy = -0.320250958363E+03 energy without entropy= -0.320276135294E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 4) --------------------------------------- eigenvalue-minimisations : 3612 total energy-change (2. order) :-0.3679584E-03 (-0.2001309E-03) number of electron 338.0000011 magnetization augmentation part 48.3579221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2961 2.3418 0.9326 0.6137 free energy = -0.320251326321E+03 energy without entropy= -0.320276384108E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 5) --------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) : 0.1673080E-04 (-0.3855375E-04) number of electron 338.0000011 magnetization augmentation part 48.3581238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2174 2.4209 0.9063 0.7711 0.7711 free energy = -0.320251309590E+03 energy without entropy= -0.320276442322E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 6) --------------------------------------- eigenvalue-minimisations : 3693 total energy-change (2. order) : 0.2652005E-04 (-0.1168876E-04) number of electron 338.0000011 magnetization augmentation part 48.3580558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1668 2.4683 0.9637 0.9637 0.8147 0.6234 free energy = -0.320251283070E+03 energy without entropy= -0.320276375074E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 7) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.7448165E-05 (-0.5211236E-05) number of electron 338.0000011 magnetization augmentation part 48.3580558 magnetization free energy = -0.320251275622E+03 energy without entropy= -0.320276414446E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4586 2 -57.6543 3 -60.5072 4 -58.7058 5 -58.5608 6 -60.8318 7 -59.1877 8 -58.9740 9 -59.2471 10 -59.2502 11 -59.0803 12 -59.0665 13 -58.8091 14 -58.9944 15 -58.6034 16 -58.7179 17 -57.5236 18 -58.2668 19 -81.4354 20 -81.3452 21 -81.0706 22 -81.5230 23 -81.3400 24 -81.2516 25 -81.5275 26 -81.6884 27 -81.6068 28 -81.6940 29 -81.5005 30 -81.5111 31 -81.9683 32 -82.3555 33 -81.6707 34 -81.8258 35 -81.9092 36 -82.1575 37 -81.9394 38 -81.9550 39 -81.8153 40 -81.9961 41 -81.7490 42 -81.9148 43 -81.6294 44 -81.6065 45 -81.9836 46 -81.9734 47 -81.4780 48 -81.5338 49 -81.7409 50 -81.6521 51 -80.8913 52 -80.8132 53 -81.2972 54 -81.4490 55 -77.2539 56 -77.6084 57 -38.3137 58 -37.9232 E-fermi 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Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 605.88150 605.88150 605.88150 Ewald -1525.73536 -3043.13486 -5183.41175 111.15455 438.04992 -87.15245 Hartree 6838.97335 5504.03526 3621.05828 126.46328 261.92650 -128.89600 E(xc) -1775.26844 -1775.07546 -1775.67476 -0.15358 0.82001 0.12640 Local -10514.35581 -7653.72887 -3662.71823 -238.68415 -643.87034 240.04560 n-local -1553.57966 -1550.32864 -1551.74851 -1.42736 4.28199 2.18093 augment 646.36575 646.54495 650.05418 -0.01219 -7.81196 -3.26046 Kinetic 7261.03615 7233.81375 7261.05638 5.60667 -58.65366 -22.94676 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.6825063 -31.9923590 -35.5028956 2.9472158 -5.2575304 0.0972679 in kB -36.1845146 -69.3917304 -77.0061177 6.3925390 -11.4036333 0.2109751 external PRESSURE = -60.8607875 kB Pullay stress = 0.0000000 kB VOLUME 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1.58536 1.19227 -0.058817 -0.065589 -0.050603 ----------------------------------------------------------------------------------- total drift: -0.001763 -0.002513 0.002054 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -320.2512756221 eV energy without entropy= -320.2764144465 energy(sigma->0) = -320.25965523 d Force = 0.2143393E-02[-0.128E-03, 0.442E-02] d Energy = 0.2024091E-02 0.119E-03 d Force = 0.5638817E+01[ 0.566E+01, 0.562E+01] d Ewald = 0.5638815E+01 0.129E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5192883E-01 (-0.4089389E+01) number of electron 338.0000029 magnetization augmentation part 48.3663881 magnetization free energy = -0.320199354238E+03 energy without entropy= -0.320224279177E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 2) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) :-0.7573168E-01 (-0.8925600E-01) number of electron 338.0000029 magnetization augmentation part 48.3709985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9134 0.9134 free energy = -0.320275085914E+03 energy without entropy= -0.320300374153E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 3) --------------------------------------- eigenvalue-minimisations : 3882 total energy-change (2. order) :-0.1767868E-03 (-0.1290911E-02) number of electron 338.0000029 magnetization augmentation part 48.3666456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4906 1.0277 1.9536 free energy = -0.320275262701E+03 energy without entropy= -0.320300276843E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 4) --------------------------------------- eigenvalue-minimisations : 3621 total energy-change (2. order) :-0.1564564E-02 (-0.9959707E-03) number of electron 338.0000029 magnetization augmentation part 48.3662157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2752 2.3215 0.9477 0.5564 free energy = -0.320276827265E+03 energy without entropy= -0.320302607791E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 5) --------------------------------------- eigenvalue-minimisations : 3828 total energy-change (2. order) : 0.4054583E-04 (-0.2714673E-03) number of electron 338.0000029 magnetization augmentation part 48.3657081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0827 2.3640 0.8922 0.5373 0.5373 free energy = -0.320276786719E+03 energy without entropy= -0.320301897057E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 6) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.1161860E-03 (-0.3888426E-04) number of electron 338.0000029 magnetization augmentation part 48.3656143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1383 2.4410 0.9523 0.9523 0.8137 0.5322 free energy = -0.320276670533E+03 energy without entropy= -0.320301853379E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 7) --------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) : 0.6761770E-04 (-0.4388461E-04) number of electron 338.0000029 magnetization augmentation part 48.3657328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1460 2.4813 1.0522 1.0522 0.8746 0.8746 0.5409 free energy = -0.320276602916E+03 energy without entropy= -0.320301773412E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 8) --------------------------------------- eigenvalue-minimisations : 3630 total energy-change (2. order) :-0.1606790E-05 (-0.5845031E-05) number of electron 338.0000029 magnetization augmentation part 48.3657328 magnetization free energy = -0.320276604522E+03 energy without entropy= -0.320301749938E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4578 2 -57.6507 3 -60.4864 4 -58.6975 5 -58.5686 6 -60.8301 7 -59.1606 8 -58.9732 9 -59.2202 10 -59.2451 11 -59.0584 12 -59.0586 13 -58.8183 14 -58.9960 15 -58.6302 16 -58.7268 17 -57.5290 18 -58.2761 19 -81.4088 20 -81.3539 21 -81.0403 22 -81.4946 23 -81.3199 24 -81.2244 25 -81.5171 26 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7262.64316 5.03948 -58.29839 -22.97239 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.4541717 -31.7291908 -34.6165619 2.8141833 -5.2061311 0.1163087 in kB -35.6892547 -68.8209162 -75.0836514 6.1039902 -11.2921477 0.2522747 external PRESSURE = -59.8646074 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.067951 7.36467 -0.29209 0.93915 -0.033775 -0.098756 0.026879 6.33997 1.32731 2.07503 0.067262 -0.031807 -0.011110 0.69470 0.58012 2.45511 0.002865 -0.015911 0.041000 8.23975 1.49100 3.84183 -0.034963 -0.035552 -0.084211 2.74317 6.80665 0.25669 0.002005 -0.066046 0.032070 3.67074 2.73598 6.89176 0.055116 -0.058089 0.011095 1.32713 5.47693 8.58165 0.002981 0.015226 -0.096275 8.11429 1.56775 1.17209 -0.051689 -0.089861 -0.018996 ----------------------------------------------------------------------------------- total drift: -0.008981 0.001512 -0.007088 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -320.2766045223 eV energy without entropy= -320.3017499375 energy(sigma->0) = -320.28498633 d Force = 0.2559800E-01[ 0.125E-01, 0.387E-01] d Energy = 0.2532890E-01 0.269E-03 d Force = 0.2328682E+01[ 0.238E+01, 0.227E+01] d Ewald = 0.2328662E+01 0.202E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.025329 1 .order -0.025598 -0.038731 -0.012465 (g-gl).g = 0.644E-01 g.g = 0.704E-01 gl.gl = 0.783E-01 g(Force) = 0.704E-01 g(Stress)= 0.000E+00 ortho =-0.601E-03 gamma = 0.82200 trial = 0.55369 opt step = 0.84360 (harmonic = 0.81645) maximal distance =0.02428706 next E = -320.279829 (d E = -0.02855) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1814925E-01 (-0.1121541E+01) number of electron 338.0000035 magnetization augmentation part 48.3697272 magnetization free energy = -0.320258453663E+03 energy without entropy= -0.320283510821E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 2) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) :-0.2047831E-01 (-0.2422481E-01) number of electron 338.0000035 magnetization augmentation part 48.3707013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9192 0.9192 free energy = -0.320278931973E+03 energy without entropy= -0.320304173965E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 3) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) :-0.8852027E-04 (-0.3477014E-03) number of electron 338.0000035 magnetization augmentation part 48.3698753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5056 1.0286 1.9826 free energy = -0.320279020493E+03 energy without entropy= -0.320304135384E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 4) --------------------------------------- eigenvalue-minimisations : 3639 total energy-change (2. order) :-0.4929486E-03 (-0.2802535E-03) number of electron 338.0000035 magnetization augmentation part 48.3700991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2755 2.3273 0.9529 0.5464 free energy = -0.320279513442E+03 energy without entropy= -0.320304973872E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 5) --------------------------------------- eigenvalue-minimisations : 3846 total energy-change (2. order) : 0.1882452E-04 (-0.8089102E-04) number of electron 338.0000035 magnetization augmentation part 48.3698016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0759 2.3662 0.9014 0.5181 0.5181 free energy = -0.320279494617E+03 energy without entropy= -0.320304652722E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 6) --------------------------------------- eigenvalue-minimisations : 3630 total energy-change (2. order) : 0.3179520E-04 (-0.1049775E-04) number of electron 338.0000035 magnetization augmentation part 48.3697434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1301 2.4387 0.9333 0.9333 0.8256 0.5193 free energy = -0.320279462822E+03 energy without entropy= -0.320304657531E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 7) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.1986801E-04 (-0.1199938E-04) number of electron 338.0000035 magnetization augmentation part 48.3697364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1416 2.4826 1.0664 1.0664 0.8512 0.8512 0.5320 free energy = -0.320279442954E+03 energy without entropy= -0.320304635886E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 8) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1549051E-06 (-0.1701785E-05) number of electron 338.0000035 magnetization augmentation part 48.3697364 magnetization free energy = 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5.08635 7.71372 0.002212 0.038280 -0.008067 2.21745 6.00741 8.23851 -0.119897 0.044036 -0.120972 2.81183 6.34594 1.54048 -0.066579 0.018809 0.166268 2.45285 4.11551 5.27002 0.066421 -0.118488 0.128701 3.53674 4.04132 6.39155 -0.075306 0.062238 -0.038031 4.43778 1.70371 6.36362 0.063196 0.081468 0.030728 0.85649 2.60312 6.84122 0.010458 -0.105243 -0.060084 1.26169 3.07250 5.35962 -0.063051 0.102300 0.219148 7.92740 3.60864 8.52436 0.062768 0.073018 -0.067258 8.42543 2.50448 7.41700 -0.030772 0.204481 -0.033378 7.38752 6.18589 7.38244 0.114748 0.026379 -0.055960 7.07148 4.93273 8.28700 0.349085 0.209575 -0.049704 6.52423 6.55465 4.77808 -0.109288 -0.047295 0.104433 7.44577 5.84802 5.83620 -0.119068 0.092949 0.046893 8.35859 8.18957 3.69127 -0.014701 0.197124 0.081755 6.95713 7.96501 4.32662 0.003101 0.220037 0.034359 7.55206 0.80670 1.71900 0.037285 0.101538 0.028321 8.44337 0.49142 2.92466 -0.095276 0.026996 0.000028 3.69448 4.31243 8.80024 0.026056 0.048749 0.007798 4.32019 6.04386 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1.55854 1.16152 -0.049519 -0.104156 -0.001401 ----------------------------------------------------------------------------------- total drift: -0.008378 0.000935 -0.006914 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -320.2794431089 eV energy without entropy= -320.3046225157 energy(sigma->0) = -320.28783624 d Force = 0.2901751E-02[-0.723E-03, 0.653E-02] d Energy = 0.2838587E-02 0.632E-04 d Force = 0.1263684E+01[ 0.128E+01, 0.125E+01] d Ewald = 0.1263686E+01-0.242E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7471706E-01 (-0.4971883E+01) number of electron 338.0000022 magnetization augmentation part 48.3614002 magnetization free energy = -0.320204725894E+03 energy without entropy= -0.320229791178E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.9366233E-01 (-0.1096971E+00) number of electron 338.0000021 magnetization augmentation part 48.3671565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9079 0.9079 free energy = -0.320298388221E+03 energy without entropy= -0.320322949755E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 3) --------------------------------------- eigenvalue-minimisations : 3882 total energy-change (2. order) :-0.3426983E-03 (-0.1510566E-02) number of electron 338.0000021 magnetization augmentation part 48.3599780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5143 1.0138 2.0148 free energy = -0.320298730919E+03 energy without entropy= -0.320323425704E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 4) --------------------------------------- eigenvalue-minimisations : 3657 total energy-change (2. order) :-0.1822613E-02 (-0.1375374E-02) number of electron 338.0000021 magnetization augmentation part 48.3568494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2731 2.3201 0.9431 0.5561 free energy = -0.320300553532E+03 energy without entropy= -0.320324890246E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 5) --------------------------------------- eigenvalue-minimisations : 3810 total energy-change (2. order) : 0.1145114E-03 (-0.5051228E-03) number of electron 338.0000021 magnetization augmentation part 48.3575881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0708 2.3653 0.8912 0.5133 0.5133 free energy = -0.320300439020E+03 energy without entropy= -0.320325022793E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 6) --------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1482786E-03 (-0.4937899E-04) number of electron 338.0000021 magnetization augmentation part 48.3576603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1378 2.4552 0.9496 0.9496 0.8422 0.4922 free energy = -0.320300290742E+03 energy without entropy= -0.320324785956E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 7) --------------------------------------- eigenvalue-minimisations : 3693 total energy-change (2. order) : 0.8554000E-04 (-0.5373346E-04) number of electron 338.0000021 magnetization augmentation part 48.3581996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1277 2.4785 1.0673 1.0673 0.8286 0.8286 0.4956 free energy = -0.320300205202E+03 energy without entropy= -0.320324716053E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 8) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.3128662E-08 (-0.8274505E-05) number of electron 338.0000021 magnetization augmentation part 48.3581996 magnetization free energy = -0.320300205205E+03 energy without entropy= -0.320324738603E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4672 2 -57.6544 3 -60.4680 4 -58.7276 5 -58.6055 6 -60.8174 7 -59.1653 8 -58.9983 9 -59.2209 10 -59.2636 11 -59.0715 12 -59.0522 13 -58.8284 14 -58.9984 15 -58.6518 16 -58.7360 17 -57.5203 18 -58.2869 19 -81.3623 20 -81.3640 21 -81.0320 22 -81.4730 23 -81.3512 24 -81.1676 25 -81.5070 26 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-.321E+01 -.431E+01 0.336E+01 0.358E-03 -.119E-03 -.621E-03 ----------------------------------------------------------------------------------------------- 0.210E+02 -.153E+02 0.172E+02 0.313E-12 -.711E-14 -.107E-11 -.211E+02 0.153E+02 -.171E+02 0.203E-01 0.569E-02 -.109E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.38932 5.09081 7.71208 -0.031507 0.027979 0.171712 2.21916 6.00760 8.24270 -0.018587 0.121791 -0.115504 2.80960 6.35778 1.54597 0.048698 -0.095531 0.075176 2.44996 4.10697 5.27834 0.093041 -0.036273 -0.079597 3.53575 4.04281 6.39148 0.116942 0.039264 0.081842 4.44100 1.70619 6.37315 0.019477 -0.154928 -0.063165 0.85989 2.59945 6.84366 -0.013353 -0.157516 0.115330 1.25894 3.06550 5.37077 0.006613 -0.047127 0.030717 7.93319 3.60508 8.52204 -0.090951 0.026729 -0.022917 8.42464 2.50091 7.41192 0.087033 0.156309 0.162763 7.39389 6.18410 7.37954 0.034373 0.070503 -0.058987 7.08332 4.93439 8.28201 -0.146618 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0.108315 0.078134 1.48833 3.45933 7.71226 -0.000728 -0.030214 -0.033941 1.67985 1.95603 4.71410 -0.066971 -0.056540 -0.053155 0.22991 3.60969 4.68556 -0.067603 0.016397 -0.013237 6.99715 2.90509 0.19378 -0.007198 0.012051 0.007834 8.94161 3.88816 0.35489 -0.016621 -0.073912 0.040676 8.42935 1.34535 8.14517 -0.024087 0.012850 -0.082022 7.54795 2.32200 6.41703 -0.147598 0.002815 -0.125173 6.47657 7.14618 7.64268 0.057681 -0.082093 0.014371 -0.44571 6.67789 7.78274 0.032355 -0.019561 -0.000206 6.94098 5.45726 0.50008 0.006909 -0.030267 -0.056028 5.90581 4.40843 7.88178 0.197351 0.022110 -0.013503 6.46677 5.73647 3.70145 0.080779 0.061952 -0.034779 5.25382 6.73945 5.23923 -0.020762 0.106750 0.044573 7.18531 4.52589 5.71600 -0.020357 0.032766 -0.095559 -0.31569 6.05542 5.42820 -0.125809 -0.033973 -0.009947 0.26789 8.28374 4.66144 0.057372 0.048166 -0.023678 -0.37530 7.15397 2.86005 -0.009132 0.002641 -0.085661 6.86879 8.79078 5.42287 0.009383 -0.002322 -0.029214 6.00861 8.34212 3.41893 0.007273 0.001723 0.053984 7.35217 -0.32241 0.94710 -0.050690 -0.094549 -0.012793 6.33466 1.32687 2.04517 0.002068 -0.050720 0.056900 0.68301 0.59020 2.44122 0.049861 -0.057719 0.021258 8.22754 1.49130 3.82411 -0.077296 0.006770 -0.027378 2.74027 6.82134 0.26447 -0.028203 -0.168386 -0.156416 3.68028 2.73732 6.90242 0.017948 0.071898 -0.007473 1.32896 5.47860 8.59719 0.123988 0.025174 -0.152304 8.10325 1.53726 1.14058 0.029748 -0.033701 -0.051163 ----------------------------------------------------------------------------------- total drift: -0.005410 0.007854 -0.002300 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -320.3002052047 eV energy without entropy= -320.3247386025 energy(sigma->0) = -320.30838300 d Force = 0.2100560E-01[ 0.537E-02, 0.366E-01] d Energy = 0.2076210E-01 0.244E-03 d Force = 0.1662310E+02[ 0.167E+02, 0.166E+02] d Ewald = 0.1662323E+02-0.129E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020762 1 .order -0.021006 -0.036641 -0.005371 (g-gl).g = 0.666E-01 g.g = 0.628E-01 gl.gl = 0.704E-01 g(Force) = 0.628E-01 g(Stress)= 0.000E+00 ortho =-0.249E-02 gamma = 0.94593 trial = 0.60606 opt step = 0.71623 (harmonic = 0.71015) maximal distance =0.01920538 next E = -320.300692 (d E = -0.02125) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 1) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2723993E-02 (-0.1644578E+00) number of electron 338.0000018 magnetization augmentation part 48.3566571 magnetization free energy = -0.320297481209E+03 energy without entropy= -0.320321997305E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 2) --------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.3032947E-02 (-0.3561921E-02) number of electron 338.0000018 magnetization augmentation part 48.3566725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9187 0.9187 free energy = -0.320300514156E+03 energy without entropy= -0.320324927765E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 3) --------------------------------------- eigenvalue-minimisations : 3873 total energy-change (2. order) :-0.3668888E-04 (-0.5064347E-04) number of electron 338.0000018 magnetization augmentation part 48.3564340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4245 1.0124 1.8367 free energy = -0.320300550845E+03 energy without entropy= -0.320325027126E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 4) --------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) :-0.6194308E-04 (-0.4163244E-04) number of electron 338.0000018 magnetization augmentation part 48.3561758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2634 2.3416 0.9600 0.4886 free energy = -0.320300612788E+03 energy without entropy= -0.320324952937E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 5) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) : 0.3384695E-05 (-0.1866497E-04) number of electron 338.0000018 magnetization augmentation part 48.3562799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0479 2.3682 0.9080 0.4576 0.4576 free energy = -0.320300609403E+03 energy without entropy= -0.320325040201E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 6) --------------------------------------- eigenvalue-minimisations : 2163 total energy-change (2. order) : 0.3420064E-05 (-0.1327463E-05) number of electron 338.0000018 magnetization augmentation part 48.3562799 magnetization free energy = -0.320300605983E+03 energy without entropy= -0.320325029989E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4692 2 -57.6562 3 -60.4667 4 -58.7348 5 -58.6116 6 -60.8150 7 -59.1688 8 -59.0031 9 -59.2238 10 -59.2680 11 -59.0758 12 -59.0523 13 -58.8300 14 -58.9994 15 -58.6535 16 -58.7367 17 -57.5168 18 -58.2886 19 -81.3575 20 -81.3633 21 -81.0352 22 -81.4738 23 -81.3555 24 -81.1614 25 -81.5081 26 -81.7388 27 -81.6314 28 -81.6856 29 -81.4166 30 -81.4888 31 -81.9056 32 -82.3767 33 -81.7045 34 -81.8830 35 -81.8990 36 -82.1610 37 -81.9409 38 -82.0963 39 -81.7919 40 -81.9955 41 -81.7382 42 -81.8527 43 -81.6216 44 -81.6451 45 -81.9946 46 -81.9714 47 -81.4632 48 -81.6235 49 -81.6962 50 -81.6713 51 -80.9152 52 -80.8292 53 -81.3291 54 -81.4572 55 -77.2502 56 -77.6572 57 -38.2410 58 -37.9487 E-fermi : -2.4247 XC(G=0): -7.9793 alpha+bet : -5.8648 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3962 2.00000 2 -28.2512 2.00000 3 -28.1212 2.00000 4 -27.9903 2.00000 5 -27.9555 2.00000 6 -27.7783 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0.493E+02 0.415E+03 0.153E+02 -.117E+02 -.411E+02 0.147E+02 -.367E-02 0.590E-02 0.344E-02 0.595E+02 0.178E+03 -.236E+03 -.794E+02 -.185E+03 0.273E+03 0.199E+02 0.706E+01 -.365E+02 0.144E-02 -.123E-02 0.292E-02 0.416E+02 0.985E+01 -.386E+02 -.465E+02 -.128E+02 0.405E+02 0.502E+01 0.296E+01 -.207E+01 -.889E-03 0.115E-05 -.576E-04 -.409E+02 -.316E+02 0.967E+01 0.442E+02 0.359E+02 -.131E+02 -.322E+01 -.431E+01 0.338E+01 -.431E-03 -.135E-02 -.167E-03 ----------------------------------------------------------------------------------------------- 0.209E+02 -.147E+02 0.172E+02 0.156E-12 0.320E-12 0.133E-11 -.209E+02 0.147E+02 -.172E+02 0.261E-01 0.582E-02 0.172E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.39047 5.09162 7.71178 -0.037752 0.027068 0.203968 2.21947 6.00764 8.24346 0.000107 0.134867 -0.113810 2.80919 6.35993 1.54697 0.069561 -0.114448 0.058793 2.44943 4.10542 5.27985 0.098110 -0.021397 -0.117834 3.53557 4.04308 6.39146 0.152020 0.034726 0.103867 4.44158 1.70663 6.37488 0.012920 -0.198156 -0.078394 0.86051 2.59879 6.84410 -0.018270 -0.167768 0.148283 1.25843 3.06422 5.37280 0.020636 -0.074069 -0.004768 7.93424 3.60443 8.52162 -0.119069 0.018228 -0.014770 8.42449 2.50026 7.41100 0.108704 0.147822 0.199132 7.39504 6.18377 7.37901 0.019229 0.078930 -0.059442 7.08547 4.93469 8.28110 -0.234227 -0.176551 0.029401 6.51566 6.56681 4.78548 0.119042 0.032531 -0.040025 7.44343 5.85625 5.83282 -0.022724 -0.008645 0.066347 8.35623 8.19404 3.68099 0.092487 0.044681 0.098493 6.95998 7.97730 4.32642 -0.108198 0.036862 0.151457 7.54537 0.79681 1.70780 -0.059344 -0.102239 -0.047254 8.43414 0.49072 2.91405 0.025318 0.105188 -0.042469 3.70096 4.32070 8.80480 0.022132 0.058945 -0.096410 4.33080 6.04691 7.48772 -0.066246 -0.082914 -0.044669 1.92879 6.92385 7.28102 -0.022762 0.057770 -0.051391 1.88348 5.38951 1.80359 0.071775 0.026864 0.065059 2.59388 7.39226 2.38349 -0.033547 0.089887 -0.006904 4.03989 5.86058 1.83428 -0.101143 0.020782 0.121716 3.03959 3.83800 4.07693 0.035282 -0.064873 0.040099 2.00659 5.38649 5.20539 -0.112131 -0.053837 0.083055 4.66758 4.42731 5.75053 -0.040795 0.006354 0.040790 5.06145 2.00878 5.21933 0.095550 0.067957 0.004283 3.67161 0.62104 6.14284 -0.033103 0.062830 0.062922 5.34562 1.34521 7.31085 -0.024931 0.022950 0.035625 1.37759 1.36009 7.00196 0.047099 0.113715 0.072148 1.48899 3.45931 7.71294 -0.012675 -0.039838 -0.045893 1.67812 1.95389 4.71461 -0.068291 -0.028324 -0.030996 0.22917 3.60793 4.68812 -0.071944 0.028551 -0.014865 6.99755 2.90416 0.19381 0.009198 0.036333 -0.012161 8.94197 3.88739 0.35485 -0.010276 -0.075838 0.041551 8.42879 1.34373 8.14416 -0.026180 0.032483 -0.092838 7.54823 2.32211 6.41661 -0.159769 0.003858 -0.139751 6.47816 7.14595 7.64375 0.056450 -0.079951 0.012603 -0.44453 6.67638 7.78117 0.055833 -0.004905 0.010278 6.94145 5.45597 0.49989 0.014844 -0.026769 -0.077758 5.90591 4.40758 7.88031 0.270227 0.048529 0.006581 6.46451 5.73849 3.70265 0.078913 0.055416 -0.043086 5.25367 6.74222 5.24081 -0.039823 0.109937 0.052356 7.18464 4.52709 5.71549 -0.017385 0.034349 -0.102034 -0.31569 6.05629 5.42673 -0.147820 -0.035555 -0.006916 0.26929 8.28359 4.65857 0.045670 0.052786 -0.028979 -0.37655 7.15421 2.85788 -0.016898 0.013405 -0.072678 6.86980 8.79186 5.42340 0.018373 0.006166 -0.027774 6.00847 8.34458 3.42011 0.002812 0.005026 0.045981 7.35057 -0.32636 0.94802 -0.049814 -0.081064 -0.011279 6.33413 1.32672 2.04158 -0.006547 -0.051150 0.066942 0.68167 0.59135 2.43961 0.050684 -0.062942 0.019534 8.22599 1.49122 3.82179 -0.083218 0.018050 -0.014779 2.73991 6.82292 0.26528 -0.031339 -0.179008 -0.171815 3.68153 2.73738 6.90374 0.009381 0.095252 -0.012261 1.32935 5.47889 8.59884 0.129449 0.021957 -0.156928 8.10183 1.53339 1.13678 0.044419 -0.020813 -0.060335 ----------------------------------------------------------------------------------- total drift: -0.000342 0.006008 0.001484 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -320.3006059833 eV energy without entropy= -320.3250299892 energy(sigma->0) = -320.30874732 d Force = 0.4358739E-03[-0.105E-03, 0.976E-03] d Energy = 0.4007785E-03 0.351E-04 d Force = 0.3028258E+01[ 0.303E+01, 0.303E+01] d Ewald = 0.3028256E+01 0.190E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 4.7 % volume of typ 2: 7.6 % volume of typ 3: 0.4 % volume of typ 4: 0.0 % total charge # of ion s p d tot ------------------------------------------ 1 0.669 1.290 0.076 2.035 2 0.670 1.354 0.069 2.093 3 0.636 1.290 0.135 2.062 4 0.667 1.339 0.082 2.088 5 0.665 1.315 0.073 2.053 6 0.634 1.286 0.136 2.056 7 0.669 1.323 0.079 2.071 8 0.665 1.331 0.083 2.079 9 0.668 1.298 0.076 2.042 10 0.665 1.314 0.082 2.061 11 0.666 1.335 0.083 2.083 12 0.668 1.324 0.081 2.073 13 0.667 1.346 0.084 2.096 14 0.669 1.339 0.082 2.090 15 0.666 1.349 0.082 2.098 16 0.669 1.347 0.081 2.098 17 0.672 1.375 0.080 2.127 18 0.671 1.354 0.081 2.106 19 1.484 3.725 0.012 5.220 20 1.485 3.734 0.012 5.232 21 1.481 3.730 0.012 5.222 22 1.482 3.729 0.011 5.222 23 1.483 3.730 0.012 5.225 24 1.483 3.728 0.012 5.223 25 1.484 3.720 0.012 5.216 26 1.484 3.726 0.012 5.222 27 1.485 3.736 0.013 5.233 28 1.484 3.732 0.012 5.228 29 1.484 3.730 0.012 5.226 30 1.483 3.732 0.012 5.227 31 1.486 3.724 0.013 5.223 32 1.484 3.741 0.011 5.236 33 1.485 3.725 0.012 5.222 34 1.484 3.730 0.012 5.227 35 1.486 3.727 0.012 5.226 36 1.484 3.725 0.012 5.221 37 1.485 3.724 0.012 5.221 38 1.484 3.734 0.013 5.232 39 1.485 3.723 0.012 5.220 40 1.484 3.728 0.012 5.224 41 1.484 3.716 0.012 5.212 42 1.485 3.745 0.013 5.243 43 1.484 3.720 0.012 5.215 44 1.484 3.728 0.012 5.225 45 1.486 3.735 0.012 5.233 46 1.486 3.730 0.012 5.228 47 1.483 3.723 0.012 5.218 48 1.483 3.723 0.012 5.217 49 1.483 3.722 0.011 5.217 50 1.485 3.722 0.012 5.219 51 1.480 3.725 0.011 5.216 52 1.481 3.727 0.011 5.219 53 1.483 3.719 0.011 5.213 54 1.483 3.728 0.011 5.222 55 1.255 2.925 0.020 4.200 56 1.245 2.950 0.019 4.213 57 0.167 0.002 0.000 0.170 58 0.171 0.003 0.000 0.174 -------------------------------------------------- tot 68.21 163.98 2.01 234.21 total amount of memory used by VASP MPI-rank0 242351. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 19631. kBytes fftplans : 20519. kBytes grid : 50707. kBytes one-center: 178. kBytes wavefun : 121316. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 3276.012 User time (sec): 2628.128 System time (sec): 647.884 Elapsed time (sec): 3313.070 Maximum memory used (kb): 732776. Average memory used (kb): N/A Minor page faults: 484539 Major page faults: 0 Voluntary context switches: 739942