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 2024.09.29 09:35:06 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 = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 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 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 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 Si 05Jan2001 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 N 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 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 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 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 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 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 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-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 Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (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 N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title 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 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.263 0.397 0.272- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.133 0.456 0.221- 38 1.10 39 1.10 37 1.10 8 1.87 4 0.652 0.640 0.493- 53 1.10 52 1.11 13 1.86 12 1.86 5 0.558 0.581 0.507- 55 1.09 56 1.10 57 1.12 12 1.86 6 0.599 0.776 0.492- 58 1.10 60 1.10 59 1.10 13 1.88 7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.165 0.536 0.238- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.354- 42 1.48 43 1.50 18 1.64 25 1.75 10 0.443 0.474 0.348- 44 1.48 45 1.51 25 1.74 27 1.74 11 0.371 0.422 0.478- 46 1.49 47 1.50 26 1.73 25 1.75 12 0.613 0.576 0.450- 22 1.64 21 1.66 5 1.86 4 1.86 13 0.648 0.726 0.447- 24 1.66 23 1.68 4 1.86 6 1.88 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.575 0.321 0.371- 66 1.49 65 1.50 30 1.73 28 1.75 16 0.570 0.366 0.567- 68 1.49 67 1.49 29 1.71 28 1.78 17 0.277 0.520 0.177- 33 0.98 7 1.65 18 0.305 0.512 0.348- 9 1.64 7 1.65 19 0.189 0.563 0.144- 40 0.97 8 1.68 20 0.129 0.596 0.268- 41 0.97 8 1.67 21 0.604 0.584 0.341- 54 0.98 12 1.66 22 0.632 0.500 0.470- 12 1.64 14 1.64 23 0.644 0.714 0.337- 61 0.97 13 1.68 24 0.694 0.769 0.463- 62 0.97 13 1.66 25 0.390 0.476 0.395- 10 1.74 11 1.75 9 1.75 26 0.341 0.460 0.564- 49 1.02 48 1.02 11 1.73 27 0.459 0.557 0.344- 51 1.01 50 1.03 10 1.74 28 0.595 0.370 0.459- 14 1.74 15 1.75 16 1.78 29 0.605 0.385 0.653- 69 1.02 70 1.02 16 1.71 30 0.610 0.258 0.333- 72 1.01 71 1.02 15 1.73 31 0.200 0.499 0.377- 1 1.10 32 0.220 0.578 0.342- 1 1.10 33 0.252 0.543 0.148- 17 0.98 34 0.257 0.373 0.337- 2 1.10 35 0.295 0.377 0.245- 2 1.10 36 0.236 0.380 0.226- 2 1.10 37 0.106 0.463 0.171- 3 1.10 38 0.117 0.439 0.283- 3 1.10 39 0.155 0.416 0.198- 3 1.10 40 0.170 0.586 0.101- 19 0.97 41 0.101 0.583 0.293- 20 0.97 42 0.373 0.561 0.265- 9 1.48 43 0.355 0.599 0.416- 9 1.50 44 0.470 0.427 0.403- 10 1.48 45 0.445 0.451 0.253- 10 1.51 46 0.339 0.373 0.439- 11 1.49 47 0.410 0.388 0.517- 11 1.50 48 0.310 0.476 0.552- 26 1.02 49 0.357 0.491 0.608- 26 1.02 50 0.489 0.566 0.311- 27 1.03 51 0.461 0.580 0.404- 27 1.01 52 0.647 0.641 0.566- 4 1.11 53 0.687 0.623 0.481- 4 1.10 54 0.618 0.624 0.315- 21 0.98 55 0.558 0.576 0.580- 5 1.09 56 0.540 0.538 0.478- 5 1.10 57 0.540 0.628 0.489- 5 1.12 58 0.598 0.826 0.463- 6 1.10 59 0.601 0.781 0.565- 6 1.10 60 0.567 0.752 0.477- 6 1.10 61 0.651 0.752 0.298- 23 0.97 62 0.695 0.803 0.509- 24 0.97 63 0.652 0.417 0.345- 14 1.50 64 0.680 0.401 0.497- 14 1.49 65 0.533 0.289 0.404- 15 1.50 66 0.567 0.364 0.291- 15 1.49 67 0.532 0.414 0.574- 16 1.49 68 0.553 0.296 0.578- 16 1.49 69 0.612 0.434 0.667- 29 1.02 70 0.632 0.356 0.667- 29 1.02 71 0.634 0.269 0.288- 30 1.02 72 0.619 0.219 0.373- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 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 : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.211340190 0.527644810 0.318796800 0.262888240 0.396755240 0.271694350 0.132883070 0.456400760 0.221060510 0.652270880 0.639751100 0.492900590 0.558009180 0.580542230 0.507153950 0.599231930 0.775763870 0.491828920 0.264953180 0.489885450 0.277356310 0.164537860 0.535787470 0.238394590 0.355835250 0.540269550 0.353783830 0.442874310 0.473569170 0.348283390 0.370550230 0.422391560 0.477946550 0.612765750 0.575506130 0.449731140 0.647536620 0.726031200 0.447463060 0.640636560 0.421961400 0.442736130 0.575099900 0.321374060 0.371107750 0.569960880 0.365717560 0.566987800 0.276820220 0.519756070 0.177453070 0.304502360 0.512162650 0.347879530 0.188623960 0.562611380 0.143897890 0.129078340 0.596410200 0.267838150 0.604010610 0.584156360 0.340899350 0.632221020 0.500496930 0.470344160 0.644149490 0.713720980 0.337021000 0.694393250 0.768968670 0.462548280 0.389798030 0.476259400 0.394843800 0.341365390 0.459903370 0.563945770 0.459177830 0.557040950 0.344394040 0.594605870 0.370429830 0.459222940 0.605107260 0.385108110 0.653318610 0.609591570 0.258129460 0.333090750 0.199711210 0.499461470 0.377391820 0.219569890 0.578422880 0.342387890 0.252098540 0.543287200 0.148248180 0.257444880 0.373162390 0.337064150 0.294551070 0.377249320 0.244902080 0.236168010 0.380171010 0.226463620 0.106467620 0.463189570 0.170986980 0.117180470 0.439382720 0.283288790 0.154829120 0.416004840 0.197677100 0.169896370 0.585634890 0.101424310 0.100795820 0.582995940 0.292727710 0.372515680 0.560542350 0.264839340 0.355163150 0.598790310 0.415970870 0.469542460 0.426694750 0.403000790 0.445325630 0.450669980 0.252730690 0.339320670 0.372785810 0.438515660 0.410434080 0.388401380 0.517010520 0.309727420 0.476393260 0.552346340 0.356880690 0.491136180 0.607506810 0.488661910 0.566290770 0.310924040 0.460553190 0.580117300 0.404353830 0.646947020 0.640722080 0.565841920 0.686851790 0.623060420 0.481226110 0.618249330 0.623738260 0.314659930 0.558331000 0.575652350 0.579698860 0.539880460 0.538031400 0.478263610 0.540273870 0.627615260 0.488907370 0.598398400 0.826146210 0.462802180 0.601466940 0.781407420 0.564709970 0.566920350 0.752016970 0.477455760 0.650724060 0.751568520 0.298370620 0.694677950 0.802758960 0.509337020 0.651672510 0.416964590 0.345493680 0.679563730 0.400837580 0.497469490 0.533148840 0.289177230 0.403753870 0.566727670 0.363884800 0.291228660 0.532297500 0.414194750 0.574101380 0.553464280 0.295953000 0.577638800 0.611507360 0.433907460 0.667434240 0.632367830 0.356340140 0.666868770 0.634010490 0.268681540 0.288043240 0.618539290 0.219353720 0.372818160 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 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal 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. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; 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 = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 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= -0.206E-25a.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 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 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 = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 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 -------------------------------------------------------------------------------------------------------- Static calculation 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 37 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 : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.21134019 0.52764481 0.31879680 0.26288824 0.39675524 0.27169435 0.13288307 0.45640076 0.22106051 0.65227088 0.63975110 0.49290059 0.55800918 0.58054223 0.50715395 0.59923193 0.77576387 0.49182892 0.26495318 0.48988545 0.27735631 0.16453786 0.53578747 0.23839459 0.35583525 0.54026955 0.35378383 0.44287431 0.47356917 0.34828339 0.37055023 0.42239156 0.47794655 0.61276575 0.57550613 0.44973114 0.64753662 0.72603120 0.44746306 0.64063656 0.42196140 0.44273613 0.57509990 0.32137406 0.37110775 0.56996088 0.36571756 0.56698780 0.27682022 0.51975607 0.17745307 0.30450236 0.51216265 0.34787953 0.18862396 0.56261138 0.14389789 0.12907834 0.59641020 0.26783815 0.60401061 0.58415636 0.34089935 0.63222102 0.50049693 0.47034416 0.64414949 0.71372098 0.33702100 0.69439325 0.76896867 0.46254828 0.38979803 0.47625940 0.39484380 0.34136539 0.45990337 0.56394577 0.45917783 0.55704095 0.34439404 0.59460587 0.37042983 0.45922294 0.60510726 0.38510811 0.65331861 0.60959157 0.25812946 0.33309075 0.19971121 0.49946147 0.37739182 0.21956989 0.57842288 0.34238789 0.25209854 0.54328720 0.14824818 0.25744488 0.37316239 0.33706415 0.29455107 0.37724932 0.24490208 0.23616801 0.38017101 0.22646362 0.10646762 0.46318957 0.17098698 0.11718047 0.43938272 0.28328879 0.15482912 0.41600484 0.19767710 0.16989637 0.58563489 0.10142431 0.10079582 0.58299594 0.29272771 0.37251568 0.56054235 0.26483934 0.35516315 0.59879031 0.41597087 0.46954246 0.42669475 0.40300079 0.44532563 0.45066998 0.25273069 0.33932067 0.37278581 0.43851566 0.41043408 0.38840138 0.51701052 0.30972742 0.47639326 0.55234634 0.35688069 0.49113618 0.60750681 0.48866191 0.56629077 0.31092404 0.46055319 0.58011730 0.40435383 0.64694702 0.64072208 0.56584192 0.68685179 0.62306042 0.48122611 0.61824933 0.62373826 0.31465993 0.55833100 0.57565235 0.57969886 0.53988046 0.53803140 0.47826361 0.54027387 0.62761526 0.48890737 0.59839840 0.82614621 0.46280218 0.60146694 0.78140742 0.56470997 0.56692035 0.75201697 0.47745576 0.65072406 0.75156852 0.29837062 0.69467795 0.80275896 0.50933702 0.65167251 0.41696459 0.34549368 0.67956373 0.40083758 0.49746949 0.53314884 0.28917723 0.40375387 0.56672767 0.36388480 0.29122866 0.53229750 0.41419475 0.57410138 0.55346428 0.29595300 0.57763880 0.61150736 0.43390746 0.66743424 0.63236783 0.35634014 0.66686877 0.63401049 0.26868154 0.28804324 0.61853929 0.21935372 0.37281816 position of ions in cartesian coordinates (Angst): 6.34020570 10.55289620 4.78195200 7.88664720 7.93510480 4.07541525 3.98649210 9.12801520 3.31590765 19.56812640 12.79502200 7.39350885 16.74027540 11.61084460 7.60730925 17.97695790 15.51527740 7.37743380 7.94859540 9.79770900 4.16034465 4.93613580 10.71574940 3.57591885 10.67505750 10.80539100 5.30675745 13.28622930 9.47138340 5.22425085 11.11650690 8.44783120 7.16919825 18.38297250 11.51012260 6.74596710 19.42609860 14.52062400 6.71194590 19.21909680 8.43922800 6.64104195 17.25299700 6.42748120 5.56661625 17.09882640 7.31435120 8.50481700 8.30460660 10.39512140 2.66179605 9.13507080 10.24325300 5.21819295 5.65871880 11.25222760 2.15846835 3.87235020 11.92820400 4.01757225 18.12031830 11.68312720 5.11349025 18.96663060 10.00993860 7.05516240 19.32448470 14.27441960 5.05531500 20.83179750 15.37937340 6.93822420 11.69394090 9.52518800 5.92265700 10.24096170 9.19806740 8.45918655 13.77533490 11.14081900 5.16591060 17.83817610 7.40859660 6.88834410 18.15321780 7.70216220 9.79977915 18.28774710 5.16258920 4.99636125 5.99133630 9.98922940 5.66087730 6.58709670 11.56845760 5.13581835 7.56295620 10.86574400 2.22372270 7.72334640 7.46324780 5.05596225 8.83653210 7.54498640 3.67353120 7.08504030 7.60342020 3.39695430 3.19402860 9.26379140 2.56480470 3.51541410 8.78765440 4.24933185 4.64487360 8.32009680 2.96515650 5.09689110 11.71269780 1.52136465 3.02387460 11.65991880 4.39091565 11.17547040 11.21084700 3.97259010 10.65489450 11.97580620 6.23956305 14.08627380 8.53389500 6.04501185 13.35976890 9.01339960 3.79096035 10.17962010 7.45571620 6.57773490 12.31302240 7.76802760 7.75515780 9.29182260 9.52786520 8.28519510 10.70642070 9.82272360 9.11260215 14.65985730 11.32581540 4.66386060 13.81659570 11.60234600 6.06530745 19.40841060 12.81444160 8.48762880 20.60555370 12.46120840 7.21839165 18.54747990 12.47476520 4.71989895 16.74993000 11.51304700 8.69548290 16.19641380 10.76062800 7.17395415 16.20821610 12.55230520 7.33361055 17.95195200 16.52292420 6.94203270 18.04400820 15.62814840 8.47064955 17.00761050 15.04033940 7.16183640 19.52172180 15.03137040 4.47555930 20.84033850 16.05517920 7.64005530 19.55017530 8.33929180 5.18240520 20.38691190 8.01675160 7.46204235 15.99446520 5.78354460 6.05630805 17.00183010 7.27769600 4.36842990 15.96892500 8.28389500 8.61152070 16.60392840 5.91906000 8.66458200 18.34522080 8.67814920 10.01151360 18.97103490 7.12680280 10.00303155 19.02031470 5.37363080 4.32064860 18.55617870 4.38707440 5.59227240 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 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 WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them 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 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2382 Maximum index for augmentation-charges 1420 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448031E+04 (-0.4421018E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -19893.43671373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88762006 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01666585 eigenvalues EBANDS = -1104.02060371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.03134115 eV energy without entropy = 1448.01467530 energy(sigma->0) = 1448.02578587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217161E+04 (-0.1139921E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -19893.43671373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88762006 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05049402 eigenvalues EBANDS = -2321.21545068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.87032236 eV energy without entropy = 230.81982834 energy(sigma->0) = 230.85349102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5952262E+03 (-0.5919722E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -19893.43671373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88762006 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03242779 eigenvalues EBANDS = -2916.42359870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.35589189 eV energy without entropy = -364.38831968 energy(sigma->0) = -364.36670116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6896704E+02 (-0.6871547E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -19893.43671373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88762006 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03660014 eigenvalues EBANDS = -2985.39481445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.32293530 eV energy without entropy = -433.35953543 energy(sigma->0) = -433.33513534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1547475E+01 (-0.1544945E+01) number of electron 184.0000035 magnetization augmentation part 8.2804392 magnetization Broyden mixing: rms(total) = 0.42649E+01 rms(broyden)= 0.42625E+01 rms(prec ) = 0.44250E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -19893.43671373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88762006 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03733475 eigenvalues EBANDS = -2986.94302388 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.87041011 eV energy without entropy = -434.90774486 energy(sigma->0) = -434.88285503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4593049E+02 (-0.1488016E+02) number of electron 184.0000032 magnetization augmentation part 6.3789621 magnetization Broyden mixing: rms(total) = 0.20798E+01 rms(broyden)= 0.20791E+01 rms(prec ) = 0.21180E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1505 1.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20322.04423112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.19119658 PAW double counting = 10134.39788234 -9988.90681613 entropy T*S EENTRO = 0.03108558 eigenvalues EBANDS = -2532.58516391 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.93992056 eV energy without entropy = -388.97100613 energy(sigma->0) = -388.95028241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3477544E+01 (-0.1296656E+01) number of electron 184.0000032 magnetization augmentation part 6.0915856 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10647E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2910 1.2910 1.2910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20464.21878469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.37754260 PAW double counting = 15031.18245184 -14886.40232769 entropy T*S EENTRO = 0.01875622 eigenvalues EBANDS = -2394.39614068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.46237631 eV energy without entropy = -385.48113253 energy(sigma->0) = -385.46862838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1469106E+01 (-0.1910479E+00) number of electron 184.0000031 magnetization augmentation part 6.1853357 magnetization Broyden mixing: rms(total) = 0.42571E+00 rms(broyden)= 0.42566E+00 rms(prec ) = 0.44482E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4758 2.2797 1.0739 1.0739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20538.14213291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.40054992 PAW double counting = 17274.38196152 -17129.81645014 entropy T*S EENTRO = 0.03014688 eigenvalues EBANDS = -2322.82347118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.99326982 eV energy without entropy = -384.02341670 energy(sigma->0) = -384.00331878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5482905E+00 (-0.1023314E+00) number of electron 184.0000032 magnetization augmentation part 6.1595567 magnetization Broyden mixing: rms(total) = 0.99460E-01 rms(broyden)= 0.99343E-01 rms(prec ) = 0.11967E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3332 2.3211 1.0380 1.0380 0.9355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20621.50638684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.55059841 PAW double counting = 18953.39592034 -18809.12908485 entropy T*S EENTRO = 0.02114742 eigenvalues EBANDS = -2242.75329993 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44497935 eV energy without entropy = -383.46612678 energy(sigma->0) = -383.45202849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6533055E-01 (-0.1011671E-01) number of electron 184.0000032 magnetization augmentation part 6.1476397 magnetization Broyden mixing: rms(total) = 0.94775E-01 rms(broyden)= 0.94705E-01 rms(prec ) = 0.11216E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2467 2.3007 1.1518 0.9861 0.8976 0.8976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20640.85048920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08987609 PAW double counting = 19036.35041317 -18892.05827796 entropy T*S EENTRO = 0.04232528 eigenvalues EBANDS = -2223.92962228 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37964880 eV energy without entropy = -383.42197408 energy(sigma->0) = -383.39375723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.9168420E-02 (-0.4048293E-01) number of electron 184.0000031 magnetization augmentation part 6.1452134 magnetization Broyden mixing: rms(total) = 0.96541E-01 rms(broyden)= 0.96306E-01 rms(prec ) = 0.11290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2023 2.1819 1.6524 1.0641 1.0641 0.6256 0.6256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20650.89673887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.24411496 PAW double counting = 19030.43564823 -18886.09826477 entropy T*S EENTRO = 0.03731408 eigenvalues EBANDS = -2214.06868011 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37048038 eV energy without entropy = -383.40779446 energy(sigma->0) = -383.38291841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3294982E-01 (-0.1410918E-01) number of electron 184.0000031 magnetization augmentation part 6.1485269 magnetization Broyden mixing: rms(total) = 0.82614E-01 rms(broyden)= 0.82450E-01 rms(prec ) = 0.95057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1042 2.0113 2.0113 1.0946 1.0946 0.6881 0.4148 0.4148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20665.32763177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.47611240 PAW double counting = 19014.65609431 -18870.26908451 entropy T*S EENTRO = 0.04184100 eigenvalues EBANDS = -2199.89098809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33753056 eV energy without entropy = -383.37937156 energy(sigma->0) = -383.35147756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.8449840E-02 (-0.9840057E-02) number of electron 184.0000031 magnetization augmentation part 6.1443805 magnetization Broyden mixing: rms(total) = 0.70245E-01 rms(broyden)= 0.70114E-01 rms(prec ) = 0.83561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2194 2.4924 2.4924 1.1220 1.1220 0.9447 0.6539 0.6539 0.2740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20672.06584810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58929079 PAW double counting = 19011.43409334 -18867.02874250 entropy T*S EENTRO = 0.04137786 eigenvalues EBANDS = -2193.27537821 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32908072 eV energy without entropy = -383.37045858 energy(sigma->0) = -383.34287334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1691826E-01 (-0.6132327E-02) number of electron 184.0000032 magnetization augmentation part 6.1419926 magnetization Broyden mixing: rms(total) = 0.28029E-01 rms(broyden)= 0.27722E-01 rms(prec ) = 0.37166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2145 2.6424 2.6424 1.1407 1.1407 0.9840 0.7908 0.6561 0.6561 0.2775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20693.32461062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93774323 PAW double counting = 19000.40870427 -18855.96097290 entropy T*S EENTRO = 0.04079243 eigenvalues EBANDS = -2172.38994497 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31216246 eV energy without entropy = -383.35295489 energy(sigma->0) = -383.32575994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3266015E-02 (-0.2547346E-02) number of electron 184.0000031 magnetization augmentation part 6.1396193 magnetization Broyden mixing: rms(total) = 0.30034E-01 rms(broyden)= 0.29977E-01 rms(prec ) = 0.37200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1931 2.8984 2.6029 1.1720 1.1720 0.9596 0.9596 0.6201 0.6201 0.6523 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20702.44500502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06296067 PAW double counting = 18995.95551873 -18851.49933708 entropy T*S EENTRO = 0.04004233 eigenvalues EBANDS = -2163.40573419 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31542848 eV energy without entropy = -383.35547080 energy(sigma->0) = -383.32877592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4792803E-02 (-0.9526147E-03) number of electron 184.0000032 magnetization augmentation part 6.1399070 magnetization Broyden mixing: rms(total) = 0.12871E-01 rms(broyden)= 0.12773E-01 rms(prec ) = 0.19373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2724 3.5709 2.4738 1.4227 1.2196 1.2196 0.8764 0.8485 0.8485 0.6210 0.6210 0.2741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20709.43753236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12381274 PAW double counting = 18979.38640780 -18834.92266403 entropy T*S EENTRO = 0.04004320 eigenvalues EBANDS = -2156.48641473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32022128 eV energy without entropy = -383.36026448 energy(sigma->0) = -383.33356901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1213952E-01 (-0.4591855E-03) number of electron 184.0000032 magnetization augmentation part 6.1391572 magnetization Broyden mixing: rms(total) = 0.12207E-01 rms(broyden)= 0.12193E-01 rms(prec ) = 0.15345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 4.2335 2.4914 2.0864 0.6173 0.6173 1.1424 1.1424 1.0107 1.0107 0.7722 0.7722 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20721.13727306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22116309 PAW double counting = 18961.71696651 -18817.24495582 entropy T*S EENTRO = 0.03970905 eigenvalues EBANDS = -2144.90409667 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33236080 eV energy without entropy = -383.37206985 energy(sigma->0) = -383.34559715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9430320E-02 (-0.2628948E-03) number of electron 184.0000032 magnetization augmentation part 6.1391895 magnetization Broyden mixing: rms(total) = 0.53657E-02 rms(broyden)= 0.53438E-02 rms(prec ) = 0.74741E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4312 5.2438 2.4208 2.4208 1.2249 1.2249 0.6174 0.6174 1.0489 0.9742 0.9742 0.7818 0.7818 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20726.99598042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24631865 PAW double counting = 18953.13839447 -18808.66391979 entropy T*S EENTRO = 0.03935730 eigenvalues EBANDS = -2139.08208741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34179112 eV energy without entropy = -383.38114842 energy(sigma->0) = -383.35491022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8105019E-02 (-0.8462513E-04) number of electron 184.0000032 magnetization augmentation part 6.1391061 magnetization Broyden mixing: rms(total) = 0.37491E-02 rms(broyden)= 0.37455E-02 rms(prec ) = 0.50102E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4978 5.8769 2.8215 2.4360 1.3710 1.3710 1.1434 1.0298 1.0298 0.6175 0.6175 0.8043 0.8043 0.7726 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20730.26219691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25399869 PAW double counting = 18953.43189263 -18808.95619008 entropy T*S EENTRO = 0.03941525 eigenvalues EBANDS = -2135.83294182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34989614 eV energy without entropy = -383.38931140 energy(sigma->0) = -383.36303456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7076713E-02 (-0.3325259E-04) number of electron 184.0000032 magnetization augmentation part 6.1388373 magnetization Broyden mixing: rms(total) = 0.29195E-02 rms(broyden)= 0.29186E-02 rms(prec ) = 0.37099E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5406 6.3773 2.9094 2.3994 1.6004 1.3660 1.3660 1.1183 1.1183 0.6172 0.6172 0.8558 0.8558 0.8168 0.8168 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20731.83521292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25005243 PAW double counting = 18958.56568351 -18814.09070581 entropy T*S EENTRO = 0.03941380 eigenvalues EBANDS = -2134.26232997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35697285 eV energy without entropy = -383.39638666 energy(sigma->0) = -383.37011079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5472946E-02 (-0.3073139E-04) number of electron 184.0000032 magnetization augmentation part 6.1388820 magnetization Broyden mixing: rms(total) = 0.13919E-02 rms(broyden)= 0.13877E-02 rms(prec ) = 0.19701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6443 7.3372 3.6842 2.3633 2.3633 1.2274 1.2274 0.6172 0.6172 1.1153 1.1153 0.9998 0.8820 0.8820 0.8014 0.8014 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20732.60221518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24295009 PAW double counting = 18962.90727832 -18818.43111404 entropy T*S EENTRO = 0.03931567 eigenvalues EBANDS = -2133.49478677 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36244580 eV energy without entropy = -383.40176147 energy(sigma->0) = -383.37555102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3479240E-02 (-0.1933238E-04) number of electron 184.0000032 magnetization augmentation part 6.1387460 magnetization Broyden mixing: rms(total) = 0.17594E-02 rms(broyden)= 0.17576E-02 rms(prec ) = 0.20216E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6308 7.4673 3.7410 2.3441 2.3441 1.3335 1.3335 1.1436 1.1436 0.6172 0.6172 1.0414 1.0414 0.8076 0.8076 0.8332 0.8332 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20733.07974150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23706243 PAW double counting = 18965.93651572 -18821.46047114 entropy T*S EENTRO = 0.03927110 eigenvalues EBANDS = -2133.01468775 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36592504 eV energy without entropy = -383.40519614 energy(sigma->0) = -383.37901541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8175732E-03 (-0.3562794E-05) number of electron 184.0000032 magnetization augmentation part 6.1386645 magnetization Broyden mixing: rms(total) = 0.87571E-03 rms(broyden)= 0.87466E-03 rms(prec ) = 0.10887E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6867 7.8614 4.2298 2.5084 2.5084 1.5394 1.5394 1.1337 1.1337 0.6172 0.6172 1.0148 1.0148 0.9742 0.9742 0.7994 0.7994 0.8215 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20733.13724905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23621382 PAW double counting = 18964.86693488 -18820.39099024 entropy T*S EENTRO = 0.03929086 eigenvalues EBANDS = -2132.95706898 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36674261 eV energy without entropy = -383.40603347 energy(sigma->0) = -383.37983957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1118991E-02 (-0.6118842E-05) number of electron 184.0000032 magnetization augmentation part 6.1386522 magnetization Broyden mixing: rms(total) = 0.91698E-03 rms(broyden)= 0.91377E-03 rms(prec ) = 0.10323E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7046 8.0379 4.7706 2.5844 2.5844 1.6221 1.6221 1.0534 1.0534 1.2356 1.0934 1.0934 0.6172 0.6172 0.8332 0.8332 0.8436 0.8092 0.8092 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20733.18625263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23361002 PAW double counting = 18964.02804883 -18819.55211178 entropy T*S EENTRO = 0.03931105 eigenvalues EBANDS = -2132.90659319 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36786161 eV energy without entropy = -383.40717266 energy(sigma->0) = -383.38096529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3195976E-03 (-0.8479802E-06) number of electron 184.0000032 magnetization augmentation part 6.1386327 magnetization Broyden mixing: rms(total) = 0.66668E-03 rms(broyden)= 0.66660E-03 rms(prec ) = 0.75214E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7414 8.3752 5.0128 2.7356 2.7079 1.8533 1.6083 1.1798 1.1798 0.2742 0.6172 0.6172 1.2667 1.0897 1.0897 0.9749 0.9749 0.8081 0.8081 0.8267 0.8267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20733.23085285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23395974 PAW double counting = 18964.08284244 -18819.60699939 entropy T*S EENTRO = 0.03929815 eigenvalues EBANDS = -2132.86255539 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36818120 eV energy without entropy = -383.40747935 energy(sigma->0) = -383.38128059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2461900E-03 (-0.1848584E-05) number of electron 184.0000032 magnetization augmentation part 6.1387313 magnetization Broyden mixing: rms(total) = 0.39014E-03 rms(broyden)= 0.38859E-03 rms(prec ) = 0.42978E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7330 8.4051 5.3854 2.9410 2.4898 2.1354 1.1856 1.1856 1.3402 1.3402 0.2742 0.6172 0.6172 1.1805 1.1805 0.9289 0.9289 0.8043 0.8043 0.8507 0.8507 0.9478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20733.26587096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23368240 PAW double counting = 18963.42895308 -18818.95298055 entropy T*S EENTRO = 0.03927667 eigenvalues EBANDS = -2132.82761413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36842739 eV energy without entropy = -383.40770406 energy(sigma->0) = -383.38151962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5715652E-04 (-0.2177146E-06) number of electron 184.0000032 magnetization augmentation part 6.1387078 magnetization Broyden mixing: rms(total) = 0.21290E-03 rms(broyden)= 0.21282E-03 rms(prec ) = 0.25535E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7606 8.5575 5.6333 3.1783 2.5099 1.9898 1.9898 1.2491 1.2491 0.2742 0.6172 0.6172 1.1922 1.1922 1.2038 1.2038 0.9316 0.9316 0.8074 0.8074 0.8580 0.8580 0.8822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20733.26689873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23387085 PAW double counting = 18963.61634426 -18819.14053989 entropy T*S EENTRO = 0.03928192 eigenvalues EBANDS = -2132.82666906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36848455 eV energy without entropy = -383.40776647 energy(sigma->0) = -383.38157852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.8155526E-04 (-0.3893001E-06) number of electron 184.0000032 magnetization augmentation part 6.1386535 magnetization Broyden mixing: rms(total) = 0.19773E-03 rms(broyden)= 0.19730E-03 rms(prec ) = 0.21997E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7505 8.5576 5.9903 3.3523 2.3665 2.3665 1.7897 1.1251 1.1251 1.4507 0.2742 0.6172 0.6172 1.2975 1.0913 1.0913 1.0192 1.0192 0.8354 0.8354 0.8285 0.8285 0.9434 0.8390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20733.27841195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23384047 PAW double counting = 18963.62212137 -18819.14632705 entropy T*S EENTRO = 0.03927820 eigenvalues EBANDS = -2132.81519325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36856610 eV energy without entropy = -383.40784431 energy(sigma->0) = -383.38165884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2751806E-04 (-0.8234198E-07) number of electron 184.0000032 magnetization augmentation part 6.1386554 magnetization Broyden mixing: rms(total) = 0.17271E-03 rms(broyden)= 0.17258E-03 rms(prec ) = 0.19579E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7825 8.6780 6.1398 3.7129 2.3978 2.3978 1.8583 1.8583 1.2228 1.2228 1.1756 1.1756 0.2742 0.6172 0.6172 1.1795 1.0547 1.0547 0.9482 0.9482 0.9957 0.8048 0.8048 0.8209 0.8209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20733.28260061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23373045 PAW double counting = 18963.65605855 -18819.18021671 entropy T*S EENTRO = 0.03927371 eigenvalues EBANDS = -2132.81096511 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36859362 eV energy without entropy = -383.40786733 energy(sigma->0) = -383.38168486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2866223E-04 (-0.2392283E-06) number of electron 184.0000032 magnetization augmentation part 6.1387114 magnetization Broyden mixing: rms(total) = 0.28362E-03 rms(broyden)= 0.28352E-03 rms(prec ) = 0.30008E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7830 8.7686 6.3938 4.1201 2.6721 2.4332 2.0549 1.6305 1.1187 1.1187 0.2742 0.6172 0.6172 1.0973 1.0973 1.1084 1.1084 1.1513 1.1513 1.0691 0.8564 0.8564 0.8137 0.8137 0.8168 0.8168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20733.28890055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23356426 PAW double counting = 18963.61914580 -18819.14321533 entropy T*S EENTRO = 0.03927051 eigenvalues EBANDS = -2132.80461308 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36862228 eV energy without entropy = -383.40789279 energy(sigma->0) = -383.38171245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9122678E-05 (-0.6065188E-07) number of electron 184.0000032 magnetization augmentation part 6.1387114 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.73442050 -Hartree energ DENC = -20733.29401053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23369587 PAW double counting = 18963.65788628 -18819.18201617 entropy T*S EENTRO = 0.03927512 eigenvalues EBANDS = -2132.79958808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36863141 eV energy without entropy = -383.40790653 energy(sigma->0) = -383.38172312 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.5196 2 -57.3789 3 -57.9503 4 -57.6820 5 -57.5254 6 -58.0501 7 -93.0104 8 -93.4801 9 -92.9621 10 -92.7164 11 -92.7390 12 -93.1555 13 -93.6052 14 -93.2044 15 -92.8216 16 -92.9588 17 -79.3274 18 -79.6838 19 -80.3910 20 -80.1823 21 -79.5596 22 -79.8950 23 -80.4739 24 -80.3090 25 -71.9363 26 -72.2018 27 -72.0852 28 -72.0024 29 -72.4974 30 -72.2723 31 -41.6824 32 -41.5705 33 -43.3684 34 -41.1674 35 -41.1166 36 -41.2329 37 -41.7626 38 -41.8116 39 -41.7243 40 -44.7643 41 -44.6825 42 -39.6512 43 -39.6820 44 -39.7508 45 -39.6379 46 -39.6847 47 -39.7488 48 -42.8661 49 -42.9151 50 -42.5925 51 -42.8728 52 -41.8214 53 -41.7267 54 -43.5826 55 -41.4532 56 -41.3455 57 -41.2992 58 -41.8572 59 -41.8709 60 -41.7908 61 -44.7592 62 -44.6896 63 -39.9183 64 -39.9299 65 -39.8102 66 -39.8186 67 -39.8504 68 -39.9642 69 -43.1938 70 -43.1630 71 -42.9773 72 -43.0457 E-fermi : -5.1700 XC(G=0): -1.0334 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0341 2.00000 2 -24.9643 2.00000 3 -24.4942 2.00000 4 -24.4169 2.00000 5 -24.2141 2.00000 6 -24.0358 2.00000 7 -23.7077 2.00000 8 -23.5122 2.00000 9 -20.6764 2.00000 10 -20.4907 2.00000 11 -20.4017 2.00000 12 -20.2648 2.00000 13 -19.5937 2.00000 14 -19.4889 2.00000 15 -17.3259 2.00000 16 -17.2188 2.00000 17 -16.8460 2.00000 18 -16.6782 2.00000 19 -16.4007 2.00000 20 -16.2392 2.00000 21 -13.7407 2.00000 22 -13.5583 2.00000 23 -13.4082 2.00000 24 -13.1922 2.00000 25 -12.8455 2.00000 26 -12.7637 2.00000 27 -12.5274 2.00000 28 -12.4527 2.00000 29 -12.2989 2.00000 30 -12.0668 2.00000 31 -11.7821 2.00000 32 -11.5871 2.00000 33 -11.5497 2.00000 34 -11.4149 2.00000 35 -11.2592 2.00000 36 -11.0760 2.00000 37 -10.6192 2.00000 38 -10.5017 2.00000 39 -10.3032 2.00000 40 -10.1588 2.00000 41 -10.0252 2.00000 42 -9.9124 2.00000 43 -9.8703 2.00000 44 -9.7750 2.00000 45 -9.6920 2.00000 46 -9.6512 2.00000 47 -9.5267 2.00000 48 -9.5087 2.00000 49 -9.3909 2.00000 50 -9.3830 2.00000 51 -9.2510 2.00000 52 -9.2448 2.00000 53 -9.0972 2.00000 54 -9.0664 2.00000 55 -9.0297 2.00000 56 -8.8796 2.00000 57 -8.8374 2.00000 58 -8.6916 2.00000 59 -8.6417 2.00000 60 -8.5995 2.00000 61 -8.5037 2.00000 62 -8.4193 2.00000 63 -8.2724 2.00000 64 -8.1815 2.00000 65 -8.1314 2.00000 66 -8.0174 2.00000 67 -7.9380 2.00000 68 -7.8699 2.00000 69 -7.8485 2.00000 70 -7.7581 2.00000 71 -7.5744 2.00000 72 -7.4801 2.00000 73 -7.4748 2.00000 74 -7.3220 2.00000 75 -7.2614 2.00000 76 -7.1046 2.00000 77 -7.0687 2.00000 78 -6.9631 2.00000 79 -6.9091 2.00000 80 -6.8064 2.00000 81 -6.7941 2.00000 82 -6.6961 2.00000 83 -6.6824 2.00000 84 -6.5206 2.00000 85 -6.1584 2.00000 86 -6.0750 2.00000 87 -5.9002 2.00000 88 -5.7998 2.00008 89 -5.6315 2.00524 90 -5.3964 2.06790 91 -5.3416 2.00678 92 -5.3101 1.92000 93 -0.8525 -0.00000 94 -0.7316 -0.00000 95 -0.4389 -0.00000 96 -0.3174 -0.00000 97 -0.2089 -0.00000 98 -0.1334 -0.00000 99 -0.0385 -0.00000 100 -0.0043 -0.00000 101 0.1661 0.00000 102 0.2192 0.00000 103 0.2574 0.00000 104 0.3480 0.00000 105 0.3824 0.00000 106 0.3882 0.00000 107 0.4974 0.00000 108 0.5105 0.00000 109 0.5427 0.00000 110 0.6084 0.00000 111 0.6248 0.00000 112 0.6556 0.00000 113 0.6845 0.00000 114 0.7071 0.00000 115 0.7568 0.00000 116 0.7740 0.00000 117 0.8067 0.00000 118 0.8181 0.00000 119 0.8421 0.00000 120 0.8684 0.00000 121 0.8946 0.00000 122 0.9154 0.00000 123 0.9530 0.00000 124 1.0447 0.00000 125 1.0621 0.00000 126 1.0752 0.00000 127 1.1008 0.00000 128 1.1089 0.00000 129 1.1570 0.00000 -------------------------------------------------------------------------------------------------------- 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 10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.532 17.993 0.002 0.004 -0.001 -0.005 -0.014 0.005 0.001 0.002 -4.313 0.002 -0.003 8.439 -0.003 0.005 0.003 0.004 0.002 -4.310 0.001 -0.003 8.434 -0.002 -0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.002 8.427 -0.004 -0.005 8.439 -0.003 0.005 -18.648 0.005 -0.010 -0.010 -0.014 -0.003 8.434 -0.002 0.005 -18.639 0.003 0.003 0.005 0.005 -0.002 8.427 -0.010 0.003 -18.625 total augmentation occupancy for first ion, spin component: 1 7.293 -3.097 0.099 0.203 -0.035 0.015 0.032 -0.006 -3.097 1.342 -0.075 -0.159 0.034 -0.008 -0.018 0.004 0.099 -0.075 1.594 -0.001 -0.005 0.138 -0.003 0.006 0.203 -0.159 -0.001 1.590 0.001 -0.003 0.132 -0.002 -0.035 0.034 -0.005 0.001 1.607 0.006 -0.002 0.125 0.015 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.132 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4910.56425 4008.27195 5456.88560 622.75929 -459.73451 1295.40639 Hartree 6900.69170 6128.80770 7703.80609 538.17757 -392.35042 1260.34626 E(xc) -723.84798 -724.15460 -723.99436 0.18448 -0.27922 -0.18279 Local -13800.12479-12126.44280-15131.11909 -1156.38139 832.04250 -2560.21538 n-local -65.23848 -61.56867 -64.00823 -0.24342 0.13539 -1.25115 augment 10.87191 10.13224 9.98815 -0.28264 1.42686 -0.00131 Kinetic 2745.58535 2741.47171 2723.82109 -2.95129 18.35099 7.37380 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.7353043 -10.7197102 -11.8580074 1.2626028 -0.4084111 1.4758132 in kB -1.5550563 -1.9083196 -2.1109590 0.2247682 -0.0727052 0.2627238 external PRESSURE = -1.8581116 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.979E+02 -.324E+02 -.106E+03 -.967E+02 0.311E+02 0.102E+03 -.113E+01 0.134E+01 0.325E+01 -.508E-04 -.432E-04 -.148E-04 0.573E+02 0.184E+03 0.243E+02 -.569E+02 -.181E+03 -.240E+02 -.311E+00 -.315E+01 -.364E+00 0.139E-04 -.243E-04 -.574E-04 0.154E+03 0.112E+03 0.253E+02 -.152E+03 -.110E+03 -.251E+02 -.176E+01 -.250E+01 -.268E+00 0.204E-04 0.273E-04 0.230E-04 -.138E+03 -.298E+02 -.995E+02 0.136E+03 0.300E+02 0.968E+02 0.238E+01 -.155E+00 0.280E+01 -.523E-04 0.801E-05 -.694E-04 0.774E+02 -.603E+02 -.107E+03 -.745E+02 0.606E+02 0.106E+03 -.314E+01 0.928E-01 0.493E+00 0.394E-04 0.143E-04 0.393E-04 0.547E+02 -.148E+03 -.600E+02 -.526E+02 0.146E+03 0.586E+02 -.208E+01 0.166E+01 0.135E+01 0.139E-04 -.122E-03 0.760E-04 0.822E+02 0.546E+02 -.229E+01 -.847E+02 -.565E+02 0.810E+00 0.236E+01 0.179E+01 0.144E+01 -.407E-03 -.219E-03 -.496E-03 0.116E+03 0.221E+02 -.183E+02 -.116E+03 -.250E+02 0.203E+02 0.751E-01 0.310E+01 -.195E+01 -.516E-04 0.798E-04 0.800E-04 -.212E+02 -.161E+03 0.214E+02 0.227E+02 0.163E+03 -.232E+02 -.132E+01 -.211E+01 0.179E+01 0.582E-03 0.265E-03 0.304E-04 -.583E+02 0.101E+03 0.771E+02 0.599E+02 -.102E+03 -.771E+02 -.168E+01 0.518E+00 -.231E+00 0.117E-04 -.643E-04 -.588E-04 0.147E+02 0.163E+03 -.800E+02 -.149E+02 -.165E+03 0.809E+02 0.215E+00 0.202E+01 -.706E+00 -.189E-04 -.699E-04 0.160E-03 -.470E+02 -.507E+02 -.457E+02 0.449E+02 0.537E+02 0.472E+02 0.186E+01 -.279E+01 -.167E+01 -.160E-03 0.435E-03 -.886E-04 -.369E+02 -.893E+02 -.540E+02 0.354E+02 0.889E+02 0.565E+02 0.143E+01 0.377E+00 -.258E+01 0.758E-04 -.459E-04 -.371E-04 -.204E+03 0.104E+03 0.497E+02 0.207E+03 -.106E+03 -.514E+02 -.225E+01 0.217E+01 0.154E+01 -.153E-03 -.797E-03 -.133E-03 0.520E+02 0.991E+02 0.882E+02 -.539E+02 -.996E+02 -.900E+02 0.180E+01 0.239E+00 0.155E+01 0.211E-03 0.149E-03 0.268E-03 0.737E+02 0.112E+03 -.975E+02 -.754E+02 -.113E+03 0.995E+02 0.166E+01 0.244E+00 -.257E+01 0.163E-03 -.557E-04 -.366E-03 -.826E+02 -.494E+02 0.267E+03 0.117E+03 0.428E+02 -.280E+03 -.346E+02 0.675E+01 0.121E+02 0.386E-04 -.128E-03 -.235E-04 0.781E+02 -.628E+02 -.103E+03 -.855E+02 0.608E+02 0.121E+03 0.723E+01 0.194E+01 -.173E+02 0.194E-03 -.312E-04 -.279E-03 0.651E+02 -.115E+03 0.242E+03 -.310E+02 0.107E+03 -.240E+03 -.341E+02 0.854E+01 -.149E+01 0.787E-04 -.146E-03 0.211E-04 0.233E+03 -.228E+03 -.562E+02 -.216E+03 0.262E+03 0.489E+02 -.161E+02 -.337E+02 0.714E+01 0.143E-03 0.110E-04 0.107E-03 -.488E+01 0.136E+02 0.282E+03 -.161E+02 -.401E+02 -.297E+03 0.212E+02 0.266E+02 0.154E+02 0.193E-03 0.415E-04 -.984E-04 -.217E+03 0.494E+02 -.762E+02 0.224E+03 -.480E+02 0.899E+02 -.648E+01 -.160E+01 -.137E+02 -.119E-03 -.271E-03 -.329E-03 -.906E+02 -.110E+03 0.253E+03 0.823E+02 0.769E+02 -.258E+03 0.830E+01 0.337E+02 0.537E+01 0.439E-04 -.268E-03 -.135E-03 -.305E+03 -.180E+03 -.245E+02 0.332E+03 0.168E+03 0.102E+00 -.262E+02 0.120E+02 0.246E+02 0.945E-05 -.292E-03 -.132E-03 -.670E+01 0.541E+02 -.141E+02 0.645E+01 -.552E+02 0.150E+02 0.312E+00 0.110E+01 -.112E+01 -.277E-04 -.524E-04 0.316E-04 0.950E+02 0.428E+02 -.203E+03 -.938E+02 -.585E+02 0.207E+03 -.134E+01 0.157E+02 -.353E+01 0.233E-04 0.788E-04 0.105E-03 -.291E+01 -.133E+03 0.893E+02 -.136E+02 0.136E+03 -.101E+03 0.172E+02 -.313E+01 0.112E+02 0.655E-04 -.643E-04 -.461E-05 -.373E+02 0.124E+03 0.801E+00 0.360E+02 -.124E+03 -.341E+00 0.134E+01 0.435E+00 0.991E-01 0.991E-04 -.136E-03 -.390E-04 -.673E+02 0.800E+02 -.211E+03 0.544E+02 -.853E+02 0.217E+03 0.132E+02 0.532E+01 -.583E+01 0.580E-04 -.553E-04 -.144E-03 -.725E+02 0.181E+03 0.995E+02 0.589E+02 -.181E+03 -.105E+03 0.136E+02 0.531E+00 0.542E+01 -.128E-03 0.283E-03 0.113E-03 0.440E+02 0.273E+02 -.723E+02 -.456E+02 -.300E+02 0.766E+02 0.164E+01 0.268E+01 -.426E+01 -.166E-04 0.118E-06 0.181E-04 0.853E+01 -.743E+02 -.420E+02 -.735E+01 0.792E+02 0.438E+02 -.119E+01 -.486E+01 -.175E+01 -.231E-04 -.890E-05 0.114E-04 0.437E+02 -.515E+02 0.757E+02 -.495E+02 0.553E+02 -.794E+02 0.592E+01 -.386E+01 0.375E+01 0.547E-04 -.465E-04 0.146E-04 0.269E+02 0.635E+02 -.495E+02 -.276E+02 -.658E+02 0.543E+02 0.758E+00 0.235E+01 -.478E+01 0.112E-04 -.894E-05 -.207E-04 -.360E+02 0.606E+02 0.333E+02 0.405E+02 -.625E+02 -.352E+02 -.461E+01 0.193E+01 0.195E+01 -.678E-05 -.110E-04 -.129E-05 0.495E+02 0.582E+02 0.412E+02 -.534E+02 -.599E+02 -.445E+02 0.384E+01 0.166E+01 0.330E+01 0.323E-04 -.266E-05 0.434E-05 0.719E+02 0.138E+02 0.471E+02 -.758E+02 -.132E+02 -.508E+02 0.387E+01 -.612E+00 0.368E+01 -.260E-05 0.270E-05 -.887E-05 0.570E+02 0.401E+02 -.478E+02 -.593E+02 -.419E+02 0.523E+02 0.231E+01 0.173E+01 -.454E+01 -.502E-05 0.487E-05 0.294E-04 0.355E+01 0.682E+02 0.275E+02 -.334E+00 -.722E+02 -.292E+02 -.320E+01 0.400E+01 0.174E+01 0.158E-04 -.314E-05 -.581E-05 0.655E+02 -.608E+02 0.926E+02 -.704E+02 0.650E+02 -.984E+02 0.472E+01 -.407E+01 0.567E+01 0.674E-05 -.173E-04 -.125E-04 0.114E+03 0.247E+01 -.442E+02 -.121E+03 -.461E+01 0.475E+02 0.747E+01 0.209E+01 -.329E+01 0.112E-03 0.295E-04 -.151E-04 -.104E+02 -.353E+02 0.491E+02 0.115E+02 0.362E+02 -.521E+02 -.111E+01 -.912E+00 0.289E+01 0.150E-04 0.449E-05 -.857E-05 0.850E+01 -.626E+02 -.283E+02 -.854E+01 0.650E+02 0.302E+02 0.371E-01 -.240E+01 -.189E+01 0.273E-04 0.790E-05 0.212E-04 -.149E+02 0.380E+02 -.940E+01 0.168E+02 -.402E+02 0.113E+02 -.169E+01 0.198E+01 -.173E+01 0.515E-05 -.415E-04 0.153E-04 -.692E+01 0.262E+02 0.550E+02 0.698E+01 -.271E+02 -.577E+02 -.154E+00 0.903E+00 0.287E+01 0.341E-06 -.224E-04 -.305E-04 0.261E+02 0.602E+02 -.210E+01 -.281E+02 -.623E+02 0.865E+00 0.194E+01 0.208E+01 0.124E+01 0.183E-04 -.219E-04 0.646E-05 -.170E+02 0.433E+02 -.317E+02 0.194E+02 -.447E+02 0.329E+02 -.245E+01 0.143E+01 -.122E+01 -.436E-05 -.717E-05 0.929E-06 0.859E+02 -.189E+02 -.258E+02 -.925E+02 0.211E+02 0.246E+02 0.668E+01 -.223E+01 0.117E+01 0.323E-04 -.370E-05 0.371E-04 -.178E+02 -.444E+02 -.784E+02 0.212E+02 0.487E+02 0.831E+02 -.328E+01 -.434E+01 -.471E+01 -.118E-04 -.911E-05 -.119E-04 -.525E+02 -.302E+02 0.563E+02 0.579E+02 0.315E+02 -.596E+02 -.578E+01 -.128E+01 0.340E+01 0.634E-06 0.547E-05 -.270E-04 0.244E+01 -.595E+02 -.597E+02 -.219E+01 0.632E+02 0.665E+02 -.193E+00 -.342E+01 -.644E+01 -.900E-05 0.172E-06 -.224E-05 -.207E+02 -.109E+02 -.854E+02 0.201E+02 0.110E+02 0.905E+02 0.730E+00 -.529E-01 -.518E+01 -.143E-04 0.508E-05 0.196E-04 -.949E+02 0.147E+02 -.731E+01 0.998E+02 -.163E+02 0.652E+01 -.499E+01 0.163E+01 0.803E+00 -.900E-05 0.221E-05 -.195E-04 -.391E+02 -.590E+02 0.792E+02 0.425E+02 0.654E+02 -.825E+02 -.339E+01 -.641E+01 0.339E+01 0.429E-04 0.436E-04 -.518E-04 0.123E+02 -.895E+01 -.834E+02 -.122E+02 0.840E+01 0.891E+02 0.153E-01 0.495E+00 -.547E+01 -.616E-05 0.454E-05 0.270E-04 0.411E+02 0.297E+02 0.143E+01 -.442E+02 -.339E+02 -.344E+01 0.268E+01 0.421E+01 0.214E+01 0.164E-04 -.178E-05 0.194E-04 0.441E+02 -.614E+02 -.723E+01 -.465E+02 0.653E+02 0.611E+01 0.247E+01 -.432E+01 0.126E+01 0.112E-04 -.336E-05 0.200E-04 0.114E+02 -.819E+02 0.142E+02 -.116E+02 0.870E+02 -.164E+02 0.186E+00 -.498E+01 0.213E+01 -.242E-05 -.529E-04 0.256E-04 0.413E+01 -.357E+02 -.732E+02 -.386E+01 0.362E+02 0.786E+02 -.249E+00 -.570E+00 -.532E+01 -.343E-05 -.220E-04 0.293E-04 0.623E+02 -.148E+02 -.260E+00 -.670E+02 0.125E+02 -.811E+00 0.478E+01 0.228E+01 0.104E+01 0.158E-04 -.167E-04 0.179E-04 -.316E+02 -.885E+02 0.875E+02 0.333E+02 0.947E+02 -.924E+02 -.166E+01 -.624E+01 0.506E+01 0.138E-05 -.608E-04 -.215E-04 -.368E+02 -.878E+02 -.732E+02 0.371E+02 0.934E+02 0.789E+02 -.315E+00 -.570E+01 -.581E+01 -.665E-05 -.992E-04 -.512E-04 -.463E+02 0.149E+02 0.516E+02 0.470E+02 -.151E+02 -.545E+02 -.678E+00 0.155E+00 0.297E+01 -.838E-05 -.339E-04 0.276E-05 -.712E+02 0.265E+02 -.192E+02 0.737E+02 -.275E+02 0.209E+02 -.244E+01 0.866E+00 -.171E+01 -.204E-04 -.522E-04 -.125E-04 0.368E+02 0.440E+02 0.753E-01 -.393E+02 -.453E+02 0.882E+00 0.260E+01 0.134E+01 -.947E+00 0.375E-04 0.158E-04 0.119E-04 0.641E+01 0.126E+01 0.525E+02 -.694E+01 0.521E+00 -.549E+02 0.555E+00 -.176E+01 0.250E+01 0.353E-04 -.112E-04 0.311E-04 0.367E+02 -.210E+01 -.279E+02 -.390E+02 0.407E+01 0.281E+02 0.236E+01 -.198E+01 -.218E+00 0.257E-04 -.175E-04 -.975E-05 0.174E+02 0.577E+02 -.246E+02 -.185E+02 -.606E+02 0.250E+02 0.108E+01 0.290E+01 -.344E+00 0.333E-04 0.194E-04 -.381E-04 -.282E+02 -.577E+02 -.546E+02 0.295E+02 0.647E+02 0.562E+02 -.130E+01 -.692E+01 -.158E+01 0.149E-04 0.504E-04 0.611E-05 -.761E+02 0.567E+02 -.451E+02 0.816E+02 -.607E+02 0.466E+02 -.566E+01 0.405E+01 -.150E+01 0.564E-04 -.390E-04 -.208E-04 -.697E+02 0.122E+02 0.655E+02 0.747E+02 -.108E+02 -.703E+02 -.507E+01 -.146E+01 0.483E+01 -.402E-04 0.440E-04 0.547E-04 -.338E+02 0.847E+02 -.316E+02 0.357E+02 -.904E+02 0.359E+02 -.185E+01 0.560E+01 -.421E+01 -.255E-04 0.942E-04 0.146E-06 ----------------------------------------------------------------------------------------------- 0.330E+02 -.550E+02 -.331E+02 -.497E-13 0.000E+00 -.206E-12 -.330E+02 0.550E+02 0.331E+02 0.132E-02 -.177E-02 -.140E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.34021 10.55290 4.78195 0.010361 -0.015908 -0.079886 7.88665 7.93510 4.07542 0.058684 -0.106495 0.006043 3.98649 9.12802 3.31591 -0.010342 -0.010962 -0.069259 19.56813 12.79502 7.39351 0.089250 0.081306 0.122757 16.74028 11.61084 7.60731 -0.271255 0.401593 -0.483081 17.97696 15.51528 7.37743 0.023619 -0.137702 0.019481 7.94860 9.79771 4.16034 -0.088141 -0.044026 -0.043736 4.93614 10.71575 3.57592 0.013130 0.193129 0.007012 10.67506 10.80539 5.30676 0.135838 0.109070 0.044489 13.28623 9.47138 5.22425 -0.061905 0.334608 -0.310389 11.11651 8.44783 7.16920 -0.017336 -0.078195 0.235857 18.38297 11.51012 6.74597 -0.257770 0.177025 -0.155464 19.42610 14.52062 6.71195 -0.071864 -0.050058 -0.115733 19.21910 8.43923 6.64104 -0.037817 -0.054903 -0.199741 17.25300 6.42748 5.56662 -0.083096 -0.225436 -0.182110 17.09883 7.31435 8.50482 -0.092767 0.005742 -0.562503 8.30461 10.39512 2.66180 -0.012172 0.118087 -0.055464 9.13507 10.24325 5.21819 -0.233084 -0.075773 0.009526 5.65872 11.25223 2.15847 0.054440 -0.129997 0.225897 3.87235 11.92820 4.01757 0.228835 -0.022046 -0.140596 18.12032 11.68313 5.11349 0.155107 0.035051 0.094272 18.96663 10.00994 7.05516 0.149439 -0.245455 0.053980 19.32448 14.27442 5.05532 0.006508 0.138333 -0.035661 20.83180 15.37937 6.93822 0.088748 0.297862 0.221942 11.69394 9.52519 5.92266 0.061038 0.030119 -0.153998 10.24096 9.19807 8.45919 -0.092508 0.006977 -0.104292 13.77533 11.14082 5.16591 0.675573 -0.305246 -0.435456 17.83818 7.40860 6.88834 0.033270 0.207823 0.559479 18.15322 7.70216 9.79978 0.287691 -0.035114 0.145880 18.28775 5.16259 4.99636 -0.031038 0.189740 -0.106998 5.99134 9.98923 5.66088 -0.020972 -0.032329 0.080159 6.58710 11.56846 5.13582 -0.013896 0.033161 0.008540 7.56296 10.86574 2.22372 0.050410 -0.072392 0.046998 7.72335 7.46325 5.05596 -0.001758 0.033618 0.010351 8.83653 7.54499 3.67353 -0.044729 0.031383 0.017910 7.08504 7.60342 3.39695 0.004918 0.002599 0.005034 3.19403 9.26379 2.56480 -0.027546 -0.021247 -0.015085 3.51541 8.78765 4.24933 -0.029804 -0.022403 0.047677 4.64487 8.32010 2.96516 0.016086 -0.007711 -0.008113 5.09689 11.71270 1.52136 -0.118901 0.101416 -0.139047 3.02387 11.65992 4.39092 -0.196103 -0.049695 0.079209 11.17547 11.21085 3.97259 -0.046384 0.015771 -0.104085 10.65489 11.97581 6.23956 0.000789 -0.062825 -0.030231 14.08627 8.53390 6.04501 0.176463 -0.186261 0.165192 13.35977 9.01340 3.79096 -0.098750 -0.000490 0.181364 10.17962 7.45572 6.57773 -0.056119 -0.061723 -0.002806 12.31302 7.76803 7.75516 -0.066383 0.052331 -0.044217 9.29182 9.52787 8.28520 0.048188 -0.055015 -0.005124 10.70642 9.82272 9.11260 0.077888 0.005589 0.019150 14.65986 11.32582 4.66386 -0.431351 0.028515 0.153349 13.81660 11.60235 6.06531 0.062389 0.242253 0.367120 19.40841 12.81444 8.48763 0.133034 0.057368 -0.037539 20.60555 12.46121 7.21839 -0.002593 0.023579 0.015351 18.54748 12.47477 4.71990 -0.072871 -0.060734 0.087212 16.74993 11.51305 8.69548 0.084894 -0.057824 0.154913 16.19641 10.76063 7.17395 -0.383745 -0.012243 0.126294 16.20822 12.55231 7.33361 0.147552 -0.422996 0.136962 17.95195 16.52292 6.94203 0.019656 0.084546 -0.058954 18.04401 15.62815 8.47065 0.016570 -0.000513 0.027961 17.00761 15.04034 7.16184 0.048020 -0.039490 -0.027941 19.52172 15.03137 4.47556 -0.030826 -0.118823 0.102845 20.84034 16.05518 7.64006 0.008800 -0.162506 -0.186184 19.55018 8.33929 5.18241 0.028675 -0.002961 0.068086 20.38691 8.01675 7.46204 0.016994 -0.061719 0.024482 15.99447 5.78354 6.05631 0.065608 0.059756 0.010064 17.00183 7.27770 4.36843 0.016906 0.022509 0.022575 15.96892 8.28390 8.61152 0.015622 -0.007130 -0.002096 16.60393 5.91906 8.66458 0.019891 -0.036206 0.040376 18.34522 8.67815 10.01151 -0.006464 0.012630 0.036062 18.97103 7.12680 10.00303 -0.098513 0.067192 -0.016499 19.02031 5.37363 4.32065 -0.050217 -0.014729 0.052697 18.55618 4.38707 5.59227 0.028137 -0.093400 0.077738 ----------------------------------------------------------------------------------- total drift: 0.008752 -0.024561 0.015609 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3686314075 eV energy without entropy= -383.4079065308 energy(sigma->0) = -383.38172312 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.496 0.013 2.181 2 0.672 1.504 0.017 2.193 3 0.672 1.507 0.017 2.196 4 0.672 1.498 0.013 2.183 5 0.672 1.507 0.017 2.197 6 0.671 1.503 0.017 2.192 7 0.667 0.963 0.336 1.966 8 0.673 0.958 0.316 1.946 9 0.679 0.966 0.271 1.916 10 0.682 0.985 0.235 1.902 11 0.679 0.983 0.237 1.898 12 0.668 0.970 0.342 1.980 13 0.672 0.958 0.318 1.947 14 0.673 0.963 0.274 1.910 15 0.678 0.980 0.237 1.895 16 0.680 0.977 0.233 1.890 17 1.243 2.950 0.010 4.204 18 1.236 2.976 0.005 4.217 19 1.242 2.954 0.010 4.205 20 1.245 2.944 0.011 4.200 21 1.244 2.945 0.010 4.198 22 1.234 2.981 0.005 4.220 23 1.242 2.948 0.010 4.200 24 1.245 2.942 0.010 4.198 25 0.974 2.201 0.006 3.181 26 0.964 2.230 0.014 3.209 27 0.974 2.212 0.015 3.202 28 0.974 2.189 0.006 3.169 29 0.963 2.237 0.014 3.215 30 0.963 2.234 0.014 3.211 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.162 41 0.156 0.006 0.000 0.163 42 0.152 0.001 0.000 0.153 43 0.152 0.001 0.000 0.152 44 0.153 0.001 0.000 0.154 45 0.150 0.001 0.000 0.151 46 0.153 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.165 49 0.161 0.004 0.000 0.166 50 0.157 0.004 0.000 0.161 51 0.164 0.004 0.000 0.168 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.163 0.002 0.000 0.165 56 0.162 0.002 0.000 0.164 57 0.159 0.002 0.000 0.161 58 0.162 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 62 0.153 0.006 0.000 0.159 63 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.160 0.004 0.000 0.164 71 0.160 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.77 3.04 91.93 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 689.177 User time (sec): 617.337 System time (sec): 71.840 Elapsed time (sec): 690.193 Maximum memory used (kb): 1292672. Average memory used (kb): N/A Minor page faults: 378057 Major page faults: 0 Voluntary context switches: 11746