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 2024.09.28 23:17:48 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 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.455- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.296 0.512 0.335- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.120 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.349- 54 0.98 12 1.65 22 0.638 0.498 0.483- 14 1.64 12 1.65 23 0.651 0.713 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.478 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73 27 0.459 0.557 0.347- 50 1.02 51 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72 30 0.619 0.256 0.348- 72 1.02 71 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.425 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.504- 11 1.49 48 0.302 0.479 0.539- 26 1.02 49 0.349 0.492 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.495- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.580- 5 1.10 56 0.539 0.542 0.476- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.478- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.522- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.510- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.561 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.354 0.680- 29 1.02 71 0.643 0.267 0.304- 30 1.02 72 0.628 0.218 0.389- 30 1.02 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) 0.202500340 0.529187450 0.305679080 0.254476610 0.399026240 0.256812240 0.124276350 0.457977290 0.206923000 0.657682190 0.636627320 0.507012620 0.561082610 0.578932070 0.508167420 0.607744880 0.773748120 0.506886290 0.256428320 0.492195790 0.263832500 0.155810560 0.537680080 0.224663850 0.347903620 0.541419980 0.339866860 0.437098880 0.476932320 0.340697680 0.362271510 0.424274820 0.464312690 0.618184930 0.572822090 0.459101250 0.655337010 0.723283230 0.462157990 0.648508150 0.420191440 0.455494810 0.583595430 0.318780280 0.385109760 0.578514260 0.364683770 0.580063210 0.269060710 0.525395160 0.166066050 0.296425690 0.512449550 0.334820060 0.180314290 0.563474930 0.130382740 0.120465070 0.598841370 0.251573270 0.615933240 0.581059830 0.349455880 0.637899600 0.498030230 0.483395720 0.651033360 0.712525090 0.351694640 0.702921360 0.764644110 0.477834410 0.382659640 0.478490850 0.381520320 0.333145650 0.462111020 0.549732980 0.459071790 0.556658660 0.346853730 0.603160070 0.367986790 0.473624960 0.613700590 0.383444420 0.667068250 0.618656030 0.256081700 0.347833930 0.190899030 0.500576220 0.364147380 0.210339270 0.580010140 0.329851390 0.243504520 0.545409920 0.135323150 0.249325240 0.376056390 0.322672790 0.286203650 0.380008900 0.230032970 0.227707500 0.381915000 0.212123530 0.097757050 0.464141260 0.156870030 0.108743540 0.440207570 0.269103680 0.146688350 0.418163440 0.183298120 0.161833770 0.586594900 0.087181290 0.092091810 0.586477950 0.277646010 0.364290000 0.561364980 0.250010610 0.346768710 0.600237160 0.400948270 0.461091670 0.424527240 0.393278400 0.439191550 0.459623500 0.243902790 0.330780060 0.375127370 0.424065560 0.401727960 0.390048300 0.503630470 0.301519770 0.478583230 0.538801330 0.349148950 0.492482790 0.593738550 0.481913030 0.571594460 0.300874970 0.464901430 0.578821920 0.406826370 0.653551150 0.638177560 0.580112810 0.691741430 0.617841720 0.494575450 0.628225180 0.623447470 0.327632190 0.561252780 0.568974780 0.580281080 0.539007060 0.541996610 0.476366870 0.546661110 0.628897590 0.497315510 0.606991040 0.824160750 0.477502920 0.609802140 0.779252040 0.579828200 0.575674500 0.749562370 0.491685190 0.659055110 0.749923610 0.313743760 0.703290520 0.799679960 0.522450140 0.660048730 0.415112250 0.358743660 0.687690400 0.399786570 0.510286600 0.541845820 0.286769580 0.417963440 0.575452030 0.361637050 0.305503600 0.541309500 0.414073210 0.586288690 0.561294280 0.295258340 0.591804610 0.620289440 0.432031800 0.681999560 0.640728650 0.354331250 0.680153700 0.643274780 0.267145780 0.303551830 0.628202580 0.218314050 0.389052470 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) 0.20250034 0.52918745 0.30567908 0.25447661 0.39902624 0.25681224 0.12427635 0.45797729 0.20692300 0.65768219 0.63662732 0.50701262 0.56108261 0.57893207 0.50816742 0.60774488 0.77374812 0.50688629 0.25642832 0.49219579 0.26383250 0.15581056 0.53768008 0.22466385 0.34790362 0.54141998 0.33986686 0.43709888 0.47693232 0.34069768 0.36227151 0.42427482 0.46431269 0.61818493 0.57282209 0.45910125 0.65533701 0.72328323 0.46215799 0.64850815 0.42019144 0.45549481 0.58359543 0.31878028 0.38510976 0.57851426 0.36468377 0.58006321 0.26906071 0.52539516 0.16606605 0.29642569 0.51244955 0.33482006 0.18031429 0.56347493 0.13038274 0.12046507 0.59884137 0.25157327 0.61593324 0.58105983 0.34945588 0.63789960 0.49803023 0.48339572 0.65103336 0.71252509 0.35169464 0.70292136 0.76464411 0.47783441 0.38265964 0.47849085 0.38152032 0.33314565 0.46211102 0.54973298 0.45907179 0.55665866 0.34685373 0.60316007 0.36798679 0.47362496 0.61370059 0.38344442 0.66706825 0.61865603 0.25608170 0.34783393 0.19089903 0.50057622 0.36414738 0.21033927 0.58001014 0.32985139 0.24350452 0.54540992 0.13532315 0.24932524 0.37605639 0.32267279 0.28620365 0.38000890 0.23003297 0.22770750 0.38191500 0.21212353 0.09775705 0.46414126 0.15687003 0.10874354 0.44020757 0.26910368 0.14668835 0.41816344 0.18329812 0.16183377 0.58659490 0.08718129 0.09209181 0.58647795 0.27764601 0.36429000 0.56136498 0.25001061 0.34676871 0.60023716 0.40094827 0.46109167 0.42452724 0.39327840 0.43919155 0.45962350 0.24390279 0.33078006 0.37512737 0.42406556 0.40172796 0.39004830 0.50363047 0.30151977 0.47858323 0.53880133 0.34914895 0.49248279 0.59373855 0.48191303 0.57159446 0.30087497 0.46490143 0.57882192 0.40682637 0.65355115 0.63817756 0.58011281 0.69174143 0.61784172 0.49457545 0.62822518 0.62344747 0.32763219 0.56125278 0.56897478 0.58028108 0.53900706 0.54199661 0.47636687 0.54666111 0.62889759 0.49731551 0.60699104 0.82416075 0.47750292 0.60980214 0.77925204 0.57982820 0.57567450 0.74956237 0.49168519 0.65905511 0.74992361 0.31374376 0.70329052 0.79967996 0.52245014 0.66004873 0.41511225 0.35874366 0.68769040 0.39978657 0.51028660 0.54184582 0.28676958 0.41796344 0.57545203 0.36163705 0.30550360 0.54130950 0.41407321 0.58628869 0.56129428 0.29525834 0.59180461 0.62028944 0.43203180 0.68199956 0.64072865 0.35433125 0.68015370 0.64327478 0.26714578 0.30355183 0.62820258 0.21831405 0.38905247 position of ions in cartesian coordinates (Angst): 6.07501020 10.58374900 4.58518620 7.63429830 7.98052480 3.85218360 3.72829050 9.15954580 3.10384500 19.73046570 12.73254640 7.60518930 16.83247830 11.57864140 7.62251130 18.23234640 15.47496240 7.60329435 7.69284960 9.84391580 3.95748750 4.67431680 10.75360160 3.36995775 10.43710860 10.82839960 5.09800290 13.11296640 9.53864640 5.11046520 10.86814530 8.48549640 6.96469035 18.54554790 11.45644180 6.88651875 19.66011030 14.46566460 6.93236985 19.45524450 8.40382880 6.83242215 17.50786290 6.37560560 5.77664640 17.35542780 7.29367540 8.70094815 8.07182130 10.50790320 2.49099075 8.89277070 10.24899100 5.02230090 5.40942870 11.26949860 1.95574110 3.61395210 11.97682740 3.77359905 18.47799720 11.62119660 5.24183820 19.13698800 9.96060460 7.25093580 19.53100080 14.25050180 5.27541960 21.08764080 15.29288220 7.16751615 11.47978920 9.56981700 5.72280480 9.99436950 9.24222040 8.24599470 13.77215370 11.13317320 5.20280595 18.09480210 7.35973580 7.10437440 18.41101770 7.66888840 10.00602375 18.55968090 5.12163400 5.21750895 5.72697090 10.01152440 5.46221070 6.31017810 11.60020280 4.94777085 7.30513560 10.90819840 2.02984725 7.47975720 7.52112780 4.84009185 8.58610950 7.60017800 3.45049455 6.83122500 7.63830000 3.18185295 2.93271150 9.28282520 2.35305045 3.26230620 8.80415140 4.03655520 4.40065050 8.36326880 2.74947180 4.85501310 11.73189800 1.30771935 2.76275430 11.72955900 4.16469015 10.92870000 11.22729960 3.75015915 10.40306130 12.00474320 6.01422405 13.83275010 8.49054480 5.89917600 13.17574650 9.19247000 3.65854185 9.92340180 7.50254740 6.36098340 12.05183880 7.80096600 7.55445705 9.04559310 9.57166460 8.08201995 10.47446850 9.84965580 8.90607825 14.45739090 11.43188920 4.51312455 13.94704290 11.57643840 6.10239555 19.60653450 12.76355120 8.70169215 20.75224290 12.35683440 7.41863175 18.84675540 12.46894940 4.91448285 16.83758340 11.37949560 8.70421620 16.17021180 10.83993220 7.14550305 16.39983330 12.57795180 7.45973265 18.20973120 16.48321500 7.16254380 18.29406420 15.58504080 8.69742300 17.27023500 14.99124740 7.37527785 19.77165330 14.99847220 4.70615640 21.09871560 15.99359920 7.83675210 19.80146190 8.30224500 5.38115490 20.63071200 7.99573140 7.65429900 16.25537460 5.73539160 6.26945160 17.26356090 7.23274100 4.58255400 16.23928500 8.28146420 8.79433035 16.83882840 5.90516680 8.87706915 18.60868320 8.64063600 10.22999340 19.22185950 7.08662500 10.20230550 19.29824340 5.34291560 4.55327745 18.84607740 4.36628100 5.83578705 -------------------------------------------------------------------------------------------------------- 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 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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 2377 Maximum index for augmentation-charges 1421 (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) : 0.1447252E+04 (-0.4419398E+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 = 13801.48480205 -Hartree energ DENC = -19320.10449937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72625008 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02427040 eigenvalues EBANDS = -1103.72874261 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.25203275 eV energy without entropy = 1447.22776235 energy(sigma->0) = 1447.24394262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223087E+04 (-0.1145923E+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 = 13801.48480205 -Hartree energ DENC = -19320.10449937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72625008 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03566557 eigenvalues EBANDS = -2326.82714286 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.16502766 eV energy without entropy = 224.12936209 energy(sigma->0) = 224.15313913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872552E+03 (-0.5838194E+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 = 13801.48480205 -Hartree energ DENC = -19320.10449937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72625008 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03454173 eigenvalues EBANDS = -2914.08119826 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.09015158 eV energy without entropy = -363.12469330 energy(sigma->0) = -363.10166549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7043059E+02 (-0.7015477E+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 = 13801.48480205 -Hartree energ DENC = -19320.10449937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72625008 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03919913 eigenvalues EBANDS = -2984.51644717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.52074309 eV energy without entropy = -433.55994222 energy(sigma->0) = -433.53380947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572092E+01 (-0.1569594E+01) number of electron 184.0000064 magnetization augmentation part 8.2865510 magnetization Broyden mixing: rms(total) = 0.42610E+01 rms(broyden)= 0.42585E+01 rms(prec ) = 0.44212E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -19320.10449937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72625008 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03941944 eigenvalues EBANDS = -2986.08875921 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09283482 eV energy without entropy = -435.13225426 energy(sigma->0) = -435.10597463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598986E+02 (-0.1480740E+02) number of electron 184.0000048 magnetization augmentation part 6.3925485 magnetization Broyden mixing: rms(total) = 0.20800E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -19748.93879320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04236986 PAW double counting = 10121.45879502 -9975.96767621 entropy T*S EENTRO = 0.04827662 eigenvalues EBANDS = -2531.47245164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10297191 eV energy without entropy = -389.15124853 energy(sigma->0) = -389.11906412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3474189E+01 (-0.1352168E+01) number of electron 184.0000045 magnetization augmentation part 6.0998543 magnetization Broyden mixing: rms(total) = 0.10400E+01 rms(broyden)= 0.10397E+01 rms(prec ) = 0.10652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 1.2883 1.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -19891.78180691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.26337586 PAW double counting = 15014.65725896 -14869.88660556 entropy T*S EENTRO = 0.02818942 eigenvalues EBANDS = -2392.63570269 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62878326 eV energy without entropy = -385.65697268 energy(sigma->0) = -385.63817974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1478576E+01 (-0.2086743E+00) number of electron 184.0000046 magnetization augmentation part 6.1965731 magnetization Broyden mixing: rms(total) = 0.43237E+00 rms(broyden)= 0.43230E+00 rms(prec ) = 0.45197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4750 2.2745 1.0753 1.0753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -19964.94049445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.25434096 PAW double counting = 17230.70107925 -17086.14033017 entropy T*S EENTRO = 0.04123015 eigenvalues EBANDS = -2321.79254085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15020745 eV energy without entropy = -384.19143760 energy(sigma->0) = -384.16395083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5426916E+00 (-0.1700736E+00) number of electron 184.0000046 magnetization augmentation part 6.1676542 magnetization Broyden mixing: rms(total) = 0.13898E+00 rms(broyden)= 0.13881E+00 rms(prec ) = 0.15781E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 2.2888 1.0829 0.9247 0.9247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20047.81878617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46466663 PAW double counting = 18916.29522612 -18772.04389235 entropy T*S EENTRO = 0.02572238 eigenvalues EBANDS = -2242.25696006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60751580 eV energy without entropy = -383.63323818 energy(sigma->0) = -383.61608993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6276570E-01 (-0.3824012E-01) number of electron 184.0000046 magnetization augmentation part 6.1601248 magnetization Broyden mixing: rms(total) = 0.10358E+00 rms(broyden)= 0.10340E+00 rms(prec ) = 0.12034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1903 2.3093 1.0977 1.0219 0.7612 0.7612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20063.81196059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87456536 PAW double counting = 18973.20350161 -18828.92095665 entropy T*S EENTRO = 0.03061438 eigenvalues EBANDS = -2226.64702186 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54475011 eV energy without entropy = -383.57536448 energy(sigma->0) = -383.55495490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3091067E-01 (-0.1848967E-01) number of electron 184.0000046 magnetization augmentation part 6.1555339 magnetization Broyden mixing: rms(total) = 0.94104E-01 rms(broyden)= 0.93932E-01 rms(prec ) = 0.11147E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1814 2.2480 1.3291 1.0992 1.0992 0.9117 0.4009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20073.11478082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09017405 PAW double counting = 18999.12577682 -18854.81898010 entropy T*S EENTRO = 0.04119573 eigenvalues EBANDS = -2217.56373276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51383944 eV energy without entropy = -383.55503516 energy(sigma->0) = -383.52757135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2090517E-01 (-0.2361601E-01) number of electron 184.0000046 magnetization augmentation part 6.1586735 magnetization Broyden mixing: rms(total) = 0.86749E-01 rms(broyden)= 0.86494E-01 rms(prec ) = 0.10003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1354 2.0463 1.9106 1.0628 1.0628 0.7602 0.7602 0.3452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20088.05076093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32122335 PAW double counting = 18981.90948778 -18837.54421297 entropy T*S EENTRO = 0.04428888 eigenvalues EBANDS = -2202.89946802 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49293427 eV energy without entropy = -383.53722315 energy(sigma->0) = -383.50769723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1413681E-01 (-0.1695219E-01) number of electron 184.0000046 magnetization augmentation part 6.1539296 magnetization Broyden mixing: rms(total) = 0.74644E-01 rms(broyden)= 0.74375E-01 rms(prec ) = 0.87608E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1104 2.1292 2.1292 1.0906 1.0906 0.7949 0.7949 0.4271 0.4271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20098.16772937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50684048 PAW double counting = 18972.21448366 -18827.82528352 entropy T*S EENTRO = 0.04583563 eigenvalues EBANDS = -2192.97945200 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47879745 eV energy without entropy = -383.52463309 energy(sigma->0) = -383.49407600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1399062E-01 (-0.6495068E-02) number of electron 184.0000046 magnetization augmentation part 6.1527240 magnetization Broyden mixing: rms(total) = 0.41933E-01 rms(broyden)= 0.41736E-01 rms(prec ) = 0.52118E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2037 2.5686 2.5686 1.0946 1.0946 0.9419 0.9419 0.8411 0.3910 0.3910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20109.46593719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69535974 PAW double counting = 18966.70517798 -18822.29118631 entropy T*S EENTRO = 0.04399373 eigenvalues EBANDS = -2181.87872244 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46480684 eV energy without entropy = -383.50880056 energy(sigma->0) = -383.47947141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2451290E-02 (-0.2018681E-02) number of electron 184.0000046 magnetization augmentation part 6.1502489 magnetization Broyden mixing: rms(total) = 0.32465E-01 rms(broyden)= 0.32323E-01 rms(prec ) = 0.39476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2127 2.9292 2.6057 1.1295 1.1295 1.0789 0.9313 0.9313 0.5621 0.4148 0.4148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20126.75367809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94687400 PAW double counting = 18945.12213774 -18800.67310927 entropy T*S EENTRO = 0.04494633 eigenvalues EBANDS = -2164.87603389 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46235555 eV energy without entropy = -383.50730187 energy(sigma->0) = -383.47733766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4539116E-02 (-0.1280759E-02) number of electron 184.0000046 magnetization augmentation part 6.1493562 magnetization Broyden mixing: rms(total) = 0.21118E-01 rms(broyden)= 0.21057E-01 rms(prec ) = 0.26591E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2226 3.3683 2.5210 1.1607 1.1607 0.9835 0.9835 0.9898 0.7326 0.7326 0.4078 0.4078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20135.19644497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04422178 PAW double counting = 18930.52418836 -18786.06697358 entropy T*S EENTRO = 0.04635340 eigenvalues EBANDS = -2156.54474731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46689466 eV energy without entropy = -383.51324806 energy(sigma->0) = -383.48234580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6792131E-02 (-0.2731786E-03) number of electron 184.0000046 magnetization augmentation part 6.1486607 magnetization Broyden mixing: rms(total) = 0.16726E-01 rms(broyden)= 0.16686E-01 rms(prec ) = 0.20791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2536 3.6785 2.5054 1.3982 1.0249 1.0249 1.1892 1.1892 0.8230 0.8230 0.5555 0.4159 0.4159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20141.61339983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09603593 PAW double counting = 18917.58485042 -18773.12155253 entropy T*S EENTRO = 0.04820072 eigenvalues EBANDS = -2150.19432915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47368679 eV energy without entropy = -383.52188752 energy(sigma->0) = -383.48975370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.1013416E-01 (-0.3644763E-03) number of electron 184.0000046 magnetization augmentation part 6.1474988 magnetization Broyden mixing: rms(total) = 0.15324E-01 rms(broyden)= 0.15272E-01 rms(prec ) = 0.18140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2214 3.7558 2.5189 1.3790 1.3790 1.0450 1.0450 0.9984 0.9984 0.6906 0.6906 0.5506 0.4135 0.4135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20148.23089005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13847085 PAW double counting = 18909.64312921 -18765.17969474 entropy T*S EENTRO = 0.05088823 eigenvalues EBANDS = -2143.63223210 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48382096 eV energy without entropy = -383.53470918 energy(sigma->0) = -383.50078370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.4472897E-02 (-0.2552438E-03) number of electron 184.0000046 magnetization augmentation part 6.1483199 magnetization Broyden mixing: rms(total) = 0.92308E-02 rms(broyden)= 0.92179E-02 rms(prec ) = 0.11372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2633 3.9785 2.5732 1.9068 1.4621 1.0810 1.0810 1.0331 1.0331 0.8235 0.8235 0.4148 0.4148 0.5306 0.5306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20150.05972243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13885647 PAW double counting = 18908.54334082 -18764.07883155 entropy T*S EENTRO = 0.05040460 eigenvalues EBANDS = -2141.80884940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48829385 eV energy without entropy = -383.53869845 energy(sigma->0) = -383.50509538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6690396E-02 (-0.1897913E-03) number of electron 184.0000046 magnetization augmentation part 6.1481493 magnetization Broyden mixing: rms(total) = 0.16037E-01 rms(broyden)= 0.16011E-01 rms(prec ) = 0.17381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2730 4.6382 2.5085 2.0718 0.8633 0.8633 1.1865 0.9941 0.9941 0.8958 0.8958 0.9721 0.8232 0.5593 0.4144 0.4144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20152.82516029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14633367 PAW double counting = 18910.23377485 -18765.76897845 entropy T*S EENTRO = 0.04934239 eigenvalues EBANDS = -2139.05680406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49498425 eV energy without entropy = -383.54432664 energy(sigma->0) = -383.51143171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1371983E-03 (-0.3762052E-03) number of electron 184.0000046 magnetization augmentation part 6.1486489 magnetization Broyden mixing: rms(total) = 0.13255E-01 rms(broyden)= 0.13219E-01 rms(prec ) = 0.15132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2761 4.9413 2.5714 2.1858 1.1106 1.1106 1.2027 1.0651 1.0651 0.7881 0.7881 0.8436 0.8436 0.5367 0.5367 0.4142 0.4142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20154.15434604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15826268 PAW double counting = 18905.31907185 -18760.85169614 entropy T*S EENTRO = 0.05074396 eigenvalues EBANDS = -2137.74339102 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49484705 eV energy without entropy = -383.54559101 energy(sigma->0) = -383.51176170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4701439E-02 (-0.6108127E-04) number of electron 184.0000046 magnetization augmentation part 6.1482743 magnetization Broyden mixing: rms(total) = 0.94514E-02 rms(broyden)= 0.94451E-02 rms(prec ) = 0.10894E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3426 5.7793 2.7967 2.4165 1.2828 1.2099 1.2099 1.1075 1.1075 0.9266 0.9266 0.7016 0.7016 0.6347 0.6347 0.5606 0.4141 0.4141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20155.54566507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16026993 PAW double counting = 18907.88633767 -18763.41942751 entropy T*S EENTRO = 0.05063833 eigenvalues EBANDS = -2136.35820949 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49954849 eV energy without entropy = -383.55018682 energy(sigma->0) = -383.51642793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5265129E-02 (-0.1284903E-03) number of electron 184.0000046 magnetization augmentation part 6.1477247 magnetization Broyden mixing: rms(total) = 0.59788E-02 rms(broyden)= 0.59345E-02 rms(prec ) = 0.66197E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4043 6.3819 3.1612 2.4230 1.6209 1.3268 1.3268 1.0368 1.0368 1.0656 1.0656 0.6833 0.6833 0.7128 0.7128 0.6057 0.6057 0.4141 0.4141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20156.87407636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15923729 PAW double counting = 18913.03753288 -18768.57094106 entropy T*S EENTRO = 0.04968039 eigenvalues EBANDS = -2135.03275440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50481362 eV energy without entropy = -383.55449401 energy(sigma->0) = -383.52137375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4025971E-02 (-0.3188034E-04) number of electron 184.0000046 magnetization augmentation part 6.1476301 magnetization Broyden mixing: rms(total) = 0.47339E-02 rms(broyden)= 0.47326E-02 rms(prec ) = 0.51897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4122 6.7215 3.2253 2.2815 1.9165 1.3421 1.3421 1.1401 1.1401 1.0405 1.0405 0.6768 0.6768 0.8334 0.6740 0.6740 0.6869 0.5911 0.4141 0.4141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20157.56838420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15466461 PAW double counting = 18915.89557144 -18771.42840372 entropy T*S EENTRO = 0.04973075 eigenvalues EBANDS = -2134.33852613 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50883959 eV energy without entropy = -383.55857034 energy(sigma->0) = -383.52541651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1362507E-02 (-0.1134753E-04) number of electron 184.0000046 magnetization augmentation part 6.1478738 magnetization Broyden mixing: rms(total) = 0.19599E-02 rms(broyden)= 0.19372E-02 rms(prec ) = 0.22478E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4527 7.2384 3.4358 2.1943 2.1943 1.4869 1.4869 1.1489 1.1489 0.9959 0.9959 0.6795 0.6795 0.9330 0.9330 0.7113 0.7113 0.6555 0.5966 0.4141 0.4141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20157.79364909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15202654 PAW double counting = 18915.51316038 -18771.04511094 entropy T*S EENTRO = 0.05000909 eigenvalues EBANDS = -2134.11314572 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51020210 eV energy without entropy = -383.56021118 energy(sigma->0) = -383.52687179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1286902E-02 (-0.8664921E-05) number of electron 184.0000046 magnetization augmentation part 6.1478460 magnetization Broyden mixing: rms(total) = 0.20558E-02 rms(broyden)= 0.20510E-02 rms(prec ) = 0.22948E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4647 7.5319 3.6340 2.3244 2.3244 1.4899 1.4899 1.0692 1.0692 1.1001 1.1001 0.6767 0.6767 0.9591 0.9591 0.8943 0.7043 0.7043 0.4141 0.4141 0.6114 0.6114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20157.95807967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14959253 PAW double counting = 18915.60029160 -18771.13212241 entropy T*S EENTRO = 0.05007430 eigenvalues EBANDS = -2133.94775301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51148900 eV energy without entropy = -383.56156330 energy(sigma->0) = -383.52818043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.7862689E-03 (-0.3106936E-05) number of electron 184.0000046 magnetization augmentation part 6.1477703 magnetization Broyden mixing: rms(total) = 0.14878E-02 rms(broyden)= 0.14850E-02 rms(prec ) = 0.16584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4974 7.7225 4.1600 2.5048 2.5048 1.5710 1.3755 1.3755 1.1462 1.1462 0.6784 0.6784 0.9995 0.9995 0.9111 0.9111 0.6965 0.6965 0.4141 0.4141 0.7717 0.6635 0.6020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20158.05681343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14894481 PAW double counting = 18915.77555397 -18771.30748320 entropy T*S EENTRO = 0.05012117 eigenvalues EBANDS = -2133.84910623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51227527 eV energy without entropy = -383.56239643 energy(sigma->0) = -383.52898232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6483184E-03 (-0.3075368E-05) number of electron 184.0000046 magnetization augmentation part 6.1477342 magnetization Broyden mixing: rms(total) = 0.11652E-02 rms(broyden)= 0.11648E-02 rms(prec ) = 0.12817E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5036 7.9288 4.4769 2.4090 2.4090 1.8087 1.4585 1.4585 1.1409 1.1409 1.0120 1.0120 0.6789 0.6789 0.8965 0.8965 0.8481 0.8481 0.7066 0.7066 0.4141 0.4141 0.6297 0.6099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20158.10073715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14786689 PAW double counting = 18916.16001227 -18771.69213386 entropy T*S EENTRO = 0.05007594 eigenvalues EBANDS = -2133.80451533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51292359 eV energy without entropy = -383.56299952 energy(sigma->0) = -383.52961556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.2010468E-03 (-0.1810481E-05) number of electron 184.0000046 magnetization augmentation part 6.1477244 magnetization Broyden mixing: rms(total) = 0.55904E-03 rms(broyden)= 0.55137E-03 rms(prec ) = 0.63322E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5463 8.1127 4.8978 2.5959 2.5959 1.8616 1.5921 1.5921 1.1725 1.1725 0.6791 0.6791 1.0020 1.0020 0.9562 0.9562 0.9611 0.9611 0.8431 0.7016 0.7016 0.4141 0.4141 0.6412 0.6064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20158.12690973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14733219 PAW double counting = 18916.22870067 -18771.76095329 entropy T*S EENTRO = 0.04996924 eigenvalues EBANDS = -2133.77777136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51312463 eV energy without entropy = -383.56309387 energy(sigma->0) = -383.52978105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2242131E-03 (-0.1000055E-05) number of electron 184.0000046 magnetization augmentation part 6.1477257 magnetization Broyden mixing: rms(total) = 0.40344E-03 rms(broyden)= 0.40308E-03 rms(prec ) = 0.44611E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5445 8.3775 5.1117 2.6849 2.6467 1.7423 1.7423 1.3668 1.3668 0.6791 0.6791 0.9194 0.9194 1.0064 1.0064 1.0399 1.0399 1.0886 0.9753 0.7034 0.7034 0.4141 0.4141 0.7354 0.6067 0.6435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20158.16037601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14711317 PAW double counting = 18915.86787417 -18771.40016612 entropy T*S EENTRO = 0.04999102 eigenvalues EBANDS = -2133.74429272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51334885 eV energy without entropy = -383.56333987 energy(sigma->0) = -383.53001252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7157032E-04 (-0.2818506E-06) number of electron 184.0000046 magnetization augmentation part 6.1477323 magnetization Broyden mixing: rms(total) = 0.27279E-03 rms(broyden)= 0.27249E-03 rms(prec ) = 0.30512E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5508 8.3830 5.5028 2.9103 2.5420 1.8751 1.8751 1.3010 1.3010 0.6791 0.6791 1.0858 1.0858 0.9811 0.9811 1.0648 1.0648 0.9781 0.9781 0.4141 0.4141 0.6987 0.6987 0.7899 0.7899 0.6065 0.6400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20158.17791616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14721877 PAW double counting = 18915.81014002 -18771.34241698 entropy T*S EENTRO = 0.05000053 eigenvalues EBANDS = -2133.72695425 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51342042 eV energy without entropy = -383.56342095 energy(sigma->0) = -383.53008726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5160930E-04 (-0.1929320E-06) number of electron 184.0000046 magnetization augmentation part 6.1477221 magnetization Broyden mixing: rms(total) = 0.21591E-03 rms(broyden)= 0.21525E-03 rms(prec ) = 0.24601E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6030 8.6980 5.7750 3.4551 2.5322 2.1488 1.7504 1.7504 1.1716 1.1716 1.2496 1.1841 1.1841 0.6791 0.6791 1.0049 1.0049 0.9257 0.9257 0.9017 0.9017 0.4141 0.4141 0.7022 0.7022 0.6063 0.6452 0.7023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20158.18132628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14717468 PAW double counting = 18915.78997355 -18771.32226970 entropy T*S EENTRO = 0.04999808 eigenvalues EBANDS = -2133.72353000 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51347203 eV energy without entropy = -383.56347011 energy(sigma->0) = -383.53013805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4859592E-04 (-0.2174318E-06) number of electron 184.0000046 magnetization augmentation part 6.1477165 magnetization Broyden mixing: rms(total) = 0.27840E-03 rms(broyden)= 0.27814E-03 rms(prec ) = 0.30251E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5919 8.6784 6.1316 3.4313 2.5073 2.0945 1.9750 1.6752 1.6752 0.6791 0.6791 1.0594 1.0594 0.9315 0.9315 1.0195 1.0195 1.0857 1.0857 0.4141 0.4141 0.9255 0.9255 0.7025 0.7025 0.6070 0.6397 0.7611 0.7611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20158.19521655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14723030 PAW double counting = 18915.64268484 -18771.17491550 entropy T*S EENTRO = 0.05000618 eigenvalues EBANDS = -2133.70981755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51352062 eV energy without entropy = -383.56352681 energy(sigma->0) = -383.53018935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1342843E-04 (-0.6618425E-07) number of electron 184.0000046 magnetization augmentation part 6.1477210 magnetization Broyden mixing: rms(total) = 0.16028E-03 rms(broyden)= 0.16004E-03 rms(prec ) = 0.17235E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6087 8.7166 6.3061 3.5341 2.4640 2.4640 2.3725 1.5887 1.5887 1.1725 1.1725 0.6791 0.6791 0.9226 0.9226 0.9853 0.9853 1.0835 1.0835 0.9537 0.9537 0.9724 0.4141 0.4141 0.7022 0.7022 0.7849 0.7849 0.6065 0.6420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20158.19593186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14718724 PAW double counting = 18915.68957263 -18771.22180645 entropy T*S EENTRO = 0.05000810 eigenvalues EBANDS = -2133.70907136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51353405 eV energy without entropy = -383.56354215 energy(sigma->0) = -383.53020342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1081509E-04 (-0.6636055E-07) number of electron 184.0000046 magnetization augmentation part 6.1477323 magnetization Broyden mixing: rms(total) = 0.10268E-03 rms(broyden)= 0.10186E-03 rms(prec ) = 0.11301E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6282 8.7520 6.6524 3.6848 2.6157 2.6157 2.1745 1.5892 1.5892 1.2443 1.2443 1.3218 1.1665 1.1665 0.6791 0.6791 0.9912 0.9912 0.9149 0.9149 0.9259 0.9259 0.4141 0.4141 0.7017 0.7017 0.8983 0.8699 0.7595 0.6066 0.6420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20158.20050872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14718697 PAW double counting = 18915.69463661 -18771.22687086 entropy T*S EENTRO = 0.04999769 eigenvalues EBANDS = -2133.70449421 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51354486 eV energy without entropy = -383.56354256 energy(sigma->0) = -383.53021076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7897133E-05 (-0.3862376E-07) number of electron 184.0000046 magnetization augmentation part 6.1477323 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.48480205 -Hartree energ DENC = -20158.20286558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14724311 PAW double counting = 18915.68178325 -18771.21402246 entropy T*S EENTRO = 0.05000151 eigenvalues EBANDS = -2133.70220024 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51355276 eV energy without entropy = -383.56355428 energy(sigma->0) = -383.53021993 -------------------------------------------------------------------------------------------------------- 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 -57.5926 2 -57.4341 3 -57.9729 4 -57.6508 5 -57.5628 6 -58.0242 7 -93.0777 8 -93.5291 9 -93.0581 10 -92.7915 11 -92.7830 12 -93.1732 13 -93.5775 14 -93.1370 15 -92.8338 16 -92.7986 17 -79.3770 18 -79.7179 19 -80.4385 20 -80.2493 21 -79.4967 22 -79.8075 23 -80.5029 24 -80.3033 25 -71.9817 26 -72.2368 27 -72.2522 28 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10.96320 10.21448 10.06972 -0.36982 1.46689 -0.06161 Kinetic 2745.95509 2742.04156 2721.34692 -7.83155 20.68452 3.21853 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2750352 -11.0937461 -11.2739180 0.2376757 -0.0676962 -0.0091224 in kB -2.0071784 -1.9749054 -2.0069795 0.0423110 -0.0120513 -0.0016240 external PRESSURE = -1.9963544 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 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0.583E+02 0.318E+02 0.636E-03 0.145E-02 0.279E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07501 10.58375 4.58519 0.001237 0.000809 -0.011918 7.63430 7.98052 3.85218 0.006894 -0.006976 0.002027 3.72829 9.15955 3.10385 0.000737 -0.009005 -0.000728 19.73047 12.73255 7.60519 -0.004515 0.012401 0.009142 16.83248 11.57864 7.62251 0.000260 0.002010 -0.008604 18.23235 15.47496 7.60329 -0.003302 -0.013764 0.001263 7.69285 9.84392 3.95749 0.012497 0.010944 0.003555 4.67432 10.75360 3.36996 -0.003687 0.003953 0.005557 10.43711 10.82840 5.09800 0.004224 -0.015730 0.007897 13.11297 9.53865 5.11047 -0.001565 0.001832 -0.000496 10.86815 8.48550 6.96469 -0.000289 0.011138 -0.002927 18.54555 11.45644 6.88652 0.003361 -0.017653 0.007378 19.66011 14.46566 6.93237 -0.027461 -0.009035 -0.004691 19.45524 8.40383 6.83242 0.004552 -0.005867 0.001410 17.50786 6.37561 5.77665 0.012222 0.005275 -0.005861 17.35543 7.29368 8.70095 -0.005069 -0.002055 0.017764 8.07182 10.50790 2.49099 0.000369 -0.015841 0.008220 8.89277 10.24899 5.02230 -0.008135 -0.009853 -0.015508 5.40943 11.26950 1.95574 0.005973 -0.007607 0.000460 3.61395 11.97683 3.77360 0.019309 -0.003908 -0.000411 18.47800 11.62120 5.24184 0.008832 0.012652 -0.006142 19.13699 9.96060 7.25094 0.001348 0.024593 0.004163 19.53100 14.25050 5.27542 0.019851 -0.000226 -0.003752 21.08764 15.29288 7.16752 0.011967 0.014871 -0.002210 11.47979 9.56982 5.72280 -0.002627 0.005599 0.003690 9.99437 9.24222 8.24599 -0.011203 -0.013355 -0.013905 13.77215 11.13317 5.20281 -0.013119 -0.001981 0.041499 18.09480 7.35974 7.10437 0.006926 0.002694 -0.013081 18.41102 7.66889 10.00602 -0.001633 -0.016198 -0.004426 18.55968 5.12163 5.21751 -0.003446 0.020626 -0.016876 5.72697 10.01152 5.46221 -0.003735 -0.003293 0.002146 6.31018 11.60020 4.94777 0.004382 0.006988 -0.002683 7.30514 10.90820 2.02985 -0.006743 0.006987 -0.010398 7.47976 7.52113 4.84009 -0.001050 -0.004244 -0.002393 8.58611 7.60018 3.45049 -0.006203 -0.001681 0.005043 6.83123 7.63830 3.18185 -0.004279 -0.000198 -0.000233 2.93271 9.28283 2.35305 -0.001525 0.003797 -0.000858 3.26231 8.80415 4.03656 -0.000821 0.004642 -0.001126 4.40065 8.36327 2.74947 -0.006149 0.003539 0.002479 4.85501 11.73190 1.30772 -0.006295 0.004812 -0.003793 2.76275 11.72956 4.16469 -0.011298 -0.007464 0.007752 10.92870 11.22730 3.75016 0.003739 0.005667 -0.005112 10.40306 12.00474 6.01422 0.000231 0.004613 0.002241 13.83275 8.49054 5.89918 0.000599 -0.006989 -0.000469 13.17575 9.19247 3.65854 -0.000189 -0.002802 0.000589 9.92340 7.50255 6.36098 0.001803 0.000071 -0.001788 12.05184 7.80097 7.55446 0.004685 -0.004103 -0.000896 9.04559 9.57166 8.08202 0.003318 -0.003347 -0.000561 10.47447 9.84966 8.90608 0.000670 0.008702 0.005820 14.45739 11.43189 4.51312 0.020635 0.007270 -0.017181 13.94704 11.57644 6.10240 0.002384 -0.007074 -0.018458 19.60653 12.76355 8.70169 0.003864 0.000752 -0.008080 20.75224 12.35683 7.41863 0.007398 0.004153 -0.002465 18.84676 12.46895 4.91448 -0.005444 -0.011351 0.002356 16.83758 11.37950 8.70422 -0.007993 0.000513 0.016443 16.17021 10.83993 7.14550 -0.001851 -0.001435 0.004275 16.39983 12.57795 7.45973 -0.004998 -0.002260 0.002187 18.20973 16.48321 7.16254 -0.001469 0.010792 -0.003992 18.29406 15.58504 8.69742 -0.000435 0.003020 0.000646 17.27023 14.99125 7.37528 0.007359 0.007091 0.003269 19.77165 14.99847 4.70616 0.003143 -0.000771 -0.001689 21.09872 15.99360 7.83675 -0.000400 0.005412 0.003137 19.80146 8.30224 5.38115 -0.001118 0.000177 0.003245 20.63071 7.99573 7.65430 0.001939 -0.001448 0.003347 16.25537 5.73539 6.26945 -0.008233 0.001002 0.001894 17.26356 7.23274 4.58255 -0.000447 -0.002153 0.003930 16.23928 8.28146 8.79433 -0.003404 -0.006312 0.001512 16.83883 5.90517 8.87707 0.004335 -0.003201 -0.001685 18.60868 8.64064 10.22999 -0.000007 0.007111 -0.001543 19.22186 7.08663 10.20231 -0.006494 0.008117 0.000724 19.29824 5.34292 4.55328 -0.013967 -0.001390 0.004503 18.84608 4.36628 5.83579 -0.000446 -0.014054 0.005377 ----------------------------------------------------------------------------------- total drift: -0.000510 -0.009666 -0.007389 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5135527616 eV energy without entropy= -383.5635542763 energy(sigma->0) = -383.53021993 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.266 1.904 10 0.678 0.983 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.950 14 0.674 0.966 0.275 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.980 0.237 1.896 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.193 0.006 3.173 26 0.964 2.234 0.014 3.212 27 0.964 2.235 0.014 3.212 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 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 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 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 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 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 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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): 749.910 User time (sec): 674.389 System time (sec): 75.521 Elapsed time (sec): 752.271 Maximum memory used (kb): 1304980. Average memory used (kb): N/A Minor page faults: 400300 Major page faults: 0 Voluntary context switches: 13489