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 23:42:51 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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.260 0.398 0.265- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.129 0.457 0.215- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.603 0.775 0.499- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.541 0.348- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.73 28 1.76 17 0.274 0.524 0.174- 33 0.98 7 1.65 18 0.302 0.512 0.343- 9 1.65 7 1.65 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.260- 41 0.97 8 1.67 21 0.611 0.582 0.341- 54 0.98 12 1.66 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.646 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73 27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.73 16 1.76 15 1.76 29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.73 30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73 31 0.196 0.500 0.372- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.144- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.238- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.586 0.286- 20 0.97 42 0.369 0.560 0.258- 9 1.49 43 0.352 0.599 0.409- 9 1.49 44 0.466 0.424 0.402- 10 1.50 45 0.444 0.459 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.478 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.571 0.309- 27 1.02 51 0.470 0.578 0.415- 27 1.02 52 0.648 0.639 0.572- 4 1.10 53 0.687 0.619 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.556 0.570 0.572- 5 1.10 56 0.534 0.543 0.468- 5 1.10 57 0.542 0.630 0.489- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.571 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.537 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.578- 16 1.49 68 0.556 0.296 0.583- 16 1.49 69 0.615 0.433 0.674- 29 1.02 70 0.636 0.355 0.672- 29 1.02 71 0.638 0.268 0.295- 30 1.02 72 0.623 0.219 0.381- 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) 0.207666250 0.528236090 0.314039110 0.259627460 0.398095330 0.265181280 0.129435270 0.457021870 0.215279310 0.652517180 0.637557980 0.498649670 0.556014990 0.579867640 0.500052940 0.602594100 0.774697750 0.498526690 0.261587370 0.491254540 0.272252310 0.160989160 0.536723550 0.232990470 0.353094450 0.540511450 0.348342280 0.442180090 0.475950020 0.348874770 0.367434820 0.423332180 0.472677470 0.613062590 0.573769740 0.450763550 0.650199500 0.724258110 0.453830010 0.643302120 0.421120290 0.447123480 0.578439720 0.319633450 0.376698980 0.573288510 0.365607790 0.571502020 0.274183160 0.524345040 0.174428320 0.301619300 0.511513330 0.343137410 0.185504770 0.562542280 0.138753260 0.125654390 0.597872110 0.259981220 0.610680060 0.582026910 0.341042910 0.632763910 0.499041820 0.475035210 0.645910680 0.713455490 0.343288460 0.697754400 0.765592090 0.469474700 0.387835660 0.477549890 0.389899350 0.338307850 0.461134530 0.558103550 0.464074460 0.555604180 0.355008210 0.598020240 0.368989670 0.465437640 0.608584000 0.384414540 0.658774970 0.613448950 0.257055700 0.339429080 0.196075760 0.499625670 0.372486370 0.215525020 0.579062000 0.338188280 0.248680910 0.544470580 0.143651730 0.254488440 0.375088230 0.331008890 0.291357490 0.379036580 0.238433440 0.232874400 0.380967720 0.220510900 0.102926230 0.463214100 0.165228880 0.113901000 0.439266220 0.277476990 0.151853050 0.417211140 0.191667670 0.166995340 0.585642790 0.095578200 0.097263470 0.585518710 0.286022530 0.369452760 0.560420430 0.258457890 0.351936690 0.599269550 0.409298020 0.466264140 0.423611060 0.401616830 0.444355760 0.458646650 0.252285550 0.335957530 0.374184830 0.432426350 0.406900590 0.389085660 0.511981250 0.306683260 0.477639910 0.547169900 0.354299220 0.491548910 0.602098500 0.487077560 0.570642910 0.309321330 0.469947850 0.577883320 0.414867300 0.648389820 0.639127480 0.571737570 0.686575630 0.618829150 0.486198090 0.623057710 0.624403440 0.319248940 0.556106100 0.569975360 0.572057990 0.534060090 0.542909840 0.468162200 0.541523720 0.629849580 0.488988930 0.601815760 0.825110720 0.469115850 0.604626480 0.780212780 0.571476410 0.570503780 0.750532900 0.483323470 0.653888740 0.750886290 0.305332710 0.698119330 0.800629850 0.514063000 0.654879680 0.416079570 0.350378800 0.682536670 0.400753910 0.501950680 0.536677570 0.287745260 0.409582810 0.570272430 0.362595770 0.297130130 0.536141220 0.415009640 0.577984110 0.556143080 0.296183300 0.583466320 0.615116010 0.432987470 0.673621160 0.635565010 0.355297400 0.671816690 0.638079270 0.268099660 0.295173580 0.623007900 0.219271190 0.380643270 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) 0.20766625 0.52823609 0.31403911 0.25962746 0.39809533 0.26518128 0.12943527 0.45702187 0.21527931 0.65251718 0.63755798 0.49864967 0.55601499 0.57986764 0.50005294 0.60259410 0.77469775 0.49852669 0.26158737 0.49125454 0.27225231 0.16098916 0.53672355 0.23299047 0.35309445 0.54051145 0.34834228 0.44218009 0.47595002 0.34887477 0.36743482 0.42333218 0.47267747 0.61306259 0.57376974 0.45076355 0.65019950 0.72425811 0.45383001 0.64330212 0.42112029 0.44712348 0.57843972 0.31963345 0.37669898 0.57328851 0.36560779 0.57150202 0.27418316 0.52434504 0.17442832 0.30161930 0.51151333 0.34313741 0.18550477 0.56254228 0.13875326 0.12565439 0.59787211 0.25998122 0.61068006 0.58202691 0.34104291 0.63276391 0.49904182 0.47503521 0.64591068 0.71345549 0.34328846 0.69775440 0.76559209 0.46947470 0.38783566 0.47754989 0.38989935 0.33830785 0.46113453 0.55810355 0.46407446 0.55560418 0.35500821 0.59802024 0.36898967 0.46543764 0.60858400 0.38441454 0.65877497 0.61344895 0.25705570 0.33942908 0.19607576 0.49962567 0.37248637 0.21552502 0.57906200 0.33818828 0.24868091 0.54447058 0.14365173 0.25448844 0.37508823 0.33100889 0.29135749 0.37903658 0.23843344 0.23287440 0.38096772 0.22051090 0.10292623 0.46321410 0.16522888 0.11390100 0.43926622 0.27747699 0.15185305 0.41721114 0.19166767 0.16699534 0.58564279 0.09557820 0.09726347 0.58551871 0.28602253 0.36945276 0.56042043 0.25845789 0.35193669 0.59926955 0.40929802 0.46626414 0.42361106 0.40161683 0.44435576 0.45864665 0.25228555 0.33595753 0.37418483 0.43242635 0.40690059 0.38908566 0.51198125 0.30668326 0.47763991 0.54716990 0.35429922 0.49154891 0.60209850 0.48707756 0.57064291 0.30932133 0.46994785 0.57788332 0.41486730 0.64838982 0.63912748 0.57173757 0.68657563 0.61882915 0.48619809 0.62305771 0.62440344 0.31924894 0.55610610 0.56997536 0.57205799 0.53406009 0.54290984 0.46816220 0.54152372 0.62984958 0.48898893 0.60181576 0.82511072 0.46911585 0.60462648 0.78021278 0.57147641 0.57050378 0.75053290 0.48332347 0.65388874 0.75088629 0.30533271 0.69811933 0.80062985 0.51406300 0.65487968 0.41607957 0.35037880 0.68253667 0.40075391 0.50195068 0.53667757 0.28774526 0.40958281 0.57027243 0.36259577 0.29713013 0.53614122 0.41500964 0.57798411 0.55614308 0.29618330 0.58346632 0.61511601 0.43298747 0.67362116 0.63556501 0.35529740 0.67181669 0.63807927 0.26809966 0.29517358 0.62300790 0.21927119 0.38064327 position of ions in cartesian coordinates (Angst): 6.22998750 10.56472180 4.71058665 7.78882380 7.96190660 3.97771920 3.88305810 9.14043740 3.22918965 19.57551540 12.75115960 7.47974505 16.68044970 11.59735280 7.50079410 18.07782300 15.49395500 7.47790035 7.84762110 9.82509080 4.08378465 4.82967480 10.73447100 3.49485705 10.59283350 10.81022900 5.22513420 13.26540270 9.51900040 5.23312155 11.02304460 8.46664360 7.09016205 18.39187770 11.47539480 6.76145325 19.50598500 14.48516220 6.80745015 19.29906360 8.42240580 6.70685220 17.35319160 6.39266900 5.65048470 17.19865530 7.31215580 8.57253030 8.22549480 10.48690080 2.61642480 9.04857900 10.23026660 5.14706115 5.56514310 11.25084560 2.08129890 3.76963170 11.95744220 3.89971830 18.32040180 11.64053820 5.11564365 18.98291730 9.98083640 7.12552815 19.37732040 14.26910980 5.14932690 20.93263200 15.31184180 7.04212050 11.63506980 9.55099780 5.84849025 10.14923550 9.22269060 8.37155325 13.92223380 11.11208360 5.32512315 17.94060720 7.37979340 6.98156460 18.25752000 7.68829080 9.88162455 18.40346850 5.14111400 5.09143620 5.88227280 9.99251340 5.58729555 6.46575060 11.58124000 5.07282420 7.46042730 10.88941160 2.15477595 7.63465320 7.50176460 4.96513335 8.74072470 7.58073160 3.57650160 6.98623200 7.61935440 3.30766350 3.08778690 9.26428200 2.47843320 3.41703000 8.78532440 4.16215485 4.55559150 8.34422280 2.87501505 5.00986020 11.71285580 1.43367300 2.91790410 11.71037420 4.29033795 11.08358280 11.20840860 3.87686835 10.55810070 11.98539100 6.13947030 13.98792420 8.47222120 6.02425245 13.33067280 9.17293300 3.78428325 10.07872590 7.48369660 6.48639525 12.20701770 7.78171320 7.67971875 9.20049780 9.55279820 8.20754850 10.62897660 9.83097820 9.03147750 14.61232680 11.41285820 4.63981995 14.09843550 11.55766640 6.22300950 19.45169460 12.78254960 8.57606355 20.59726890 12.37658300 7.29297135 18.69173130 12.48806880 4.78873410 16.68318300 11.39950720 8.58086985 16.02180270 10.85819680 7.02243300 16.24571160 12.59699160 7.33483395 18.05447280 16.50221440 7.03673775 18.13879440 15.60425560 8.57214615 17.11511340 15.01065800 7.24985205 19.61666220 15.01772580 4.57999065 20.94357990 16.01259700 7.71094500 19.64639040 8.32159140 5.25568200 20.47610010 8.01507820 7.52926020 16.10032710 5.75490520 6.14374215 17.10817290 7.25191540 4.45695195 16.08423660 8.30019280 8.66976165 16.68429240 5.92366600 8.75199480 18.45348030 8.65974940 10.10431740 19.06695030 7.10594800 10.07725035 19.14237810 5.36199320 4.42760370 18.69023700 4.38542380 5.70964905 -------------------------------------------------------------------------------------------------------- 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 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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 2386 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) : 0.1448906E+04 (-0.4419557E+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 = 14194.55039080 -Hartree energ DENC = -19712.66780192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85566246 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00220405 eigenvalues EBANDS = -1102.68398587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.90642170 eV energy without entropy = 1448.90421765 energy(sigma->0) = 1448.90568701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224144E+04 (-0.1148313E+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 = 14194.55039080 -Hartree energ DENC = -19712.66780192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85566246 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03577699 eigenvalues EBANDS = -2326.86109416 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.76288635 eV energy without entropy = 224.72710936 energy(sigma->0) = 224.75096068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872320E+03 (-0.5836112E+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 = 14194.55039080 -Hartree energ DENC = -19712.66780192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85566246 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02657157 eigenvalues EBANDS = -2914.08384814 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.46907305 eV energy without entropy = -362.49564462 energy(sigma->0) = -362.47793024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7092778E+02 (-0.7069733E+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 = 14194.55039080 -Hartree energ DENC = -19712.66780192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85566246 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03930857 eigenvalues EBANDS = -2985.02436100 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.39684891 eV energy without entropy = -433.43615748 energy(sigma->0) = -433.40995177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1590741E+01 (-0.1588024E+01) number of electron 183.9999991 magnetization augmentation part 8.2858882 magnetization Broyden mixing: rms(total) = 0.42610E+01 rms(broyden)= 0.42585E+01 rms(prec ) = 0.44210E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -19712.66780192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85566246 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03953678 eigenvalues EBANDS = -2986.61533051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.98759021 eV energy without entropy = -435.02712700 energy(sigma->0) = -435.00076914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4593840E+02 (-0.1479551E+02) number of electron 183.9999996 magnetization augmentation part 6.3929932 magnetization Broyden mixing: rms(total) = 0.20800E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20141.29461756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.15588255 PAW double counting = 10122.39180243 -9976.90013901 entropy T*S EENTRO = 0.05061025 eigenvalues EBANDS = -2532.24482363 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04918856 eV energy without entropy = -389.09979882 energy(sigma->0) = -389.06605865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3450886E+01 (-0.1345895E+01) number of electron 183.9999996 magnetization augmentation part 6.1000670 magnetization Broyden mixing: rms(total) = 0.10394E+01 rms(broyden)= 0.10392E+01 rms(prec ) = 0.10645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 1.2887 1.2887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20284.33278022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.36888641 PAW double counting = 15018.93365138 -14874.16457159 entropy T*S EENTRO = 0.03280334 eigenvalues EBANDS = -2393.22838786 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.59830214 eV energy without entropy = -385.63110548 energy(sigma->0) = -385.60923659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1479212E+01 (-0.1870055E+00) number of electron 183.9999995 magnetization augmentation part 6.1946611 magnetization Broyden mixing: rms(total) = 0.42802E+00 rms(broyden)= 0.42797E+00 rms(prec ) = 0.44734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 2.2595 1.0706 1.0706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20357.29837904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.34402787 PAW double counting = 17238.02183822 -17093.46225955 entropy T*S EENTRO = 0.05237499 eigenvalues EBANDS = -2322.56878927 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11909038 eV energy without entropy = -384.17146537 energy(sigma->0) = -384.13654871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5328348E+00 (-0.8643632E-01) number of electron 183.9999994 magnetization augmentation part 6.1678017 magnetization Broyden mixing: rms(total) = 0.10990E+00 rms(broyden)= 0.10974E+00 rms(prec ) = 0.13007E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3222 2.3251 1.0559 1.0559 0.8520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20439.96667880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47517807 PAW double counting = 18899.06044791 -18754.80155093 entropy T*S EENTRO = 0.02920671 eigenvalues EBANDS = -2243.17495495 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58625561 eV energy without entropy = -383.61546231 energy(sigma->0) = -383.59599117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7168104E-01 (-0.1579963E-01) number of electron 183.9999995 magnetization augmentation part 6.1592995 magnetization Broyden mixing: rms(total) = 0.89978E-01 rms(broyden)= 0.89875E-01 rms(prec ) = 0.10698E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1876 2.3048 1.1574 0.8686 0.8036 0.8036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20459.56253171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.05283428 PAW double counting = 19004.73839202 -18860.45981168 entropy T*S EENTRO = 0.04732644 eigenvalues EBANDS = -2224.12288031 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51457456 eV energy without entropy = -383.56190100 energy(sigma->0) = -383.53035004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2827189E-01 (-0.8040050E-02) number of electron 183.9999994 magnetization augmentation part 6.1537261 magnetization Broyden mixing: rms(total) = 0.72364E-01 rms(broyden)= 0.72257E-01 rms(prec ) = 0.88716E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1783 2.2265 1.4510 1.0615 1.0615 0.8151 0.4539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20468.11975825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20370094 PAW double counting = 18998.59632074 -18854.28438211 entropy T*S EENTRO = 0.05232652 eigenvalues EBANDS = -2215.72660691 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48630267 eV energy without entropy = -383.53862920 energy(sigma->0) = -383.50374485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1247653E-01 (-0.1612014E-01) number of electron 183.9999995 magnetization augmentation part 6.1562371 magnetization Broyden mixing: rms(total) = 0.90200E-01 rms(broyden)= 0.90012E-01 rms(prec ) = 0.10503E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1410 2.0832 2.0832 1.0795 1.0795 0.6008 0.6008 0.4597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20481.88873566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41338289 PAW double counting = 18974.78204698 -18830.41480884 entropy T*S EENTRO = 0.05083541 eigenvalues EBANDS = -2202.20864332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47382615 eV energy without entropy = -383.52466156 energy(sigma->0) = -383.49077129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2116338E-01 (-0.3702978E-02) number of electron 183.9999995 magnetization augmentation part 6.1559477 magnetization Broyden mixing: rms(total) = 0.55335E-01 rms(broyden)= 0.55032E-01 rms(prec ) = 0.67927E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1615 2.3373 2.3373 1.0869 1.0869 0.8215 0.8215 0.4001 0.4001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20493.02833773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60355719 PAW double counting = 18967.67572262 -18823.27914437 entropy T*S EENTRO = 0.05282554 eigenvalues EBANDS = -2191.26938241 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45266276 eV energy without entropy = -383.50548830 energy(sigma->0) = -383.47027128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7116012E-02 (-0.4121162E-02) number of electron 183.9999995 magnetization augmentation part 6.1519765 magnetization Broyden mixing: rms(total) = 0.50250E-01 rms(broyden)= 0.50060E-01 rms(prec ) = 0.60587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1634 2.6303 2.6303 1.1132 1.1132 0.9833 0.6224 0.6224 0.3777 0.3777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20507.14763280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.84855098 PAW double counting = 18965.98757672 -18821.56500672 entropy T*S EENTRO = 0.04852898 eigenvalues EBANDS = -2177.40966030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44554675 eV energy without entropy = -383.49407574 energy(sigma->0) = -383.46172308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1713019E-02 (-0.1319524E-02) number of electron 183.9999995 magnetization augmentation part 6.1496152 magnetization Broyden mixing: rms(total) = 0.74012E-01 rms(broyden)= 0.73895E-01 rms(prec ) = 0.84124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1275 2.8375 2.6334 1.1051 1.1051 0.9892 0.7678 0.7678 0.3514 0.3514 0.3660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20518.47174965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01073804 PAW double counting = 18952.15468236 -18807.70959101 entropy T*S EENTRO = 0.05325960 eigenvalues EBANDS = -2166.27669550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44725977 eV energy without entropy = -383.50051937 energy(sigma->0) = -383.46501297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2722082E-02 (-0.4954729E-02) number of electron 183.9999995 magnetization augmentation part 6.1492782 magnetization Broyden mixing: rms(total) = 0.32349E-01 rms(broyden)= 0.32086E-01 rms(prec ) = 0.38109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1172 3.1225 2.5375 1.1018 1.1018 1.0623 0.8392 0.8392 0.4817 0.4817 0.3607 0.3607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20524.49339101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07935526 PAW double counting = 18941.27530209 -18796.82496965 entropy T*S EENTRO = 0.05057788 eigenvalues EBANDS = -2160.32350865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44453769 eV energy without entropy = -383.49511557 energy(sigma->0) = -383.46139698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6663208E-02 (-0.8979227E-03) number of electron 183.9999995 magnetization augmentation part 6.1489701 magnetization Broyden mixing: rms(total) = 0.19259E-01 rms(broyden)= 0.19110E-01 rms(prec ) = 0.24194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2058 3.6617 2.4630 1.8349 1.1133 1.1133 0.8941 0.8941 0.8630 0.4702 0.4702 0.3458 0.3458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20530.58648417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13545189 PAW double counting = 18933.63790130 -18789.18188835 entropy T*S EENTRO = 0.04967257 eigenvalues EBANDS = -2154.29795054 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45120090 eV energy without entropy = -383.50087346 energy(sigma->0) = -383.46775842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1329294E-01 (-0.4770150E-03) number of electron 183.9999995 magnetization augmentation part 6.1486462 magnetization Broyden mixing: rms(total) = 0.14439E-01 rms(broyden)= 0.14420E-01 rms(prec ) = 0.17005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2910 4.6043 2.5448 2.2839 1.1791 1.0611 1.0611 0.8288 0.8288 0.7051 0.4947 0.4947 0.3480 0.3480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20541.05490126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21234539 PAW double counting = 18919.23147176 -18774.77127095 entropy T*S EENTRO = 0.04947830 eigenvalues EBANDS = -2143.92371346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46449384 eV energy without entropy = -383.51397213 energy(sigma->0) = -383.48098660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8017414E-02 (-0.2447373E-03) number of electron 183.9999995 magnetization augmentation part 6.1489851 magnetization Broyden mixing: rms(total) = 0.11659E-01 rms(broyden)= 0.11642E-01 rms(prec ) = 0.13258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3240 5.1421 2.4467 2.4467 1.3137 1.0949 1.0949 0.8702 0.8702 0.7997 0.7997 0.4805 0.4805 0.3483 0.3483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20546.57857310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23628202 PAW double counting = 18909.09998611 -18764.63719429 entropy T*S EENTRO = 0.05001423 eigenvalues EBANDS = -2138.43512262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47251125 eV energy without entropy = -383.52252548 energy(sigma->0) = -383.48918266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7558765E-02 (-0.1008708E-03) number of electron 183.9999995 magnetization augmentation part 6.1487306 magnetization Broyden mixing: rms(total) = 0.56984E-02 rms(broyden)= 0.56761E-02 rms(prec ) = 0.67731E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3683 5.6063 2.5776 2.5776 1.3289 1.1990 1.1990 0.9433 0.9433 0.8353 0.8353 0.8165 0.4833 0.4833 0.3482 0.3482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20548.73490109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23795024 PAW double counting = 18913.12758962 -18768.66481399 entropy T*S EENTRO = 0.04995171 eigenvalues EBANDS = -2136.28794290 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48007002 eV energy without entropy = -383.53002172 energy(sigma->0) = -383.49672058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6976775E-02 (-0.3446435E-04) number of electron 183.9999995 magnetization augmentation part 6.1483930 magnetization Broyden mixing: rms(total) = 0.79074E-02 rms(broyden)= 0.79029E-02 rms(prec ) = 0.90391E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4401 6.4937 3.1125 2.4606 1.6079 1.2416 1.2416 0.8675 0.8675 0.9632 0.9632 0.7799 0.7799 0.4833 0.4833 0.3482 0.3482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20550.15710136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23442902 PAW double counting = 18920.95239174 -18776.49020598 entropy T*S EENTRO = 0.05016165 eigenvalues EBANDS = -2134.86881826 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48704679 eV energy without entropy = -383.53720844 energy(sigma->0) = -383.50376734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4358003E-02 (-0.2765013E-04) number of electron 183.9999995 magnetization augmentation part 6.1483318 magnetization Broyden mixing: rms(total) = 0.48120E-02 rms(broyden)= 0.47926E-02 rms(prec ) = 0.53414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4893 6.9835 3.2919 2.2891 2.2891 1.1430 1.1430 0.8533 0.8533 1.1110 1.1110 0.9815 0.8030 0.8030 0.4832 0.4832 0.3482 0.3482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20551.03161306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22695785 PAW double counting = 18923.35852387 -18778.89576154 entropy T*S EENTRO = 0.04987284 eigenvalues EBANDS = -2133.99148115 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49140479 eV energy without entropy = -383.54127763 energy(sigma->0) = -383.50802907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.3312921E-02 (-0.2820420E-04) number of electron 183.9999995 magnetization augmentation part 6.1483570 magnetization Broyden mixing: rms(total) = 0.28457E-02 rms(broyden)= 0.28168E-02 rms(prec ) = 0.32164E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4971 7.2373 3.4739 2.3764 2.3764 1.3777 1.2467 1.0894 1.0894 0.8574 0.8574 0.8734 0.8734 0.8244 0.7318 0.4832 0.4832 0.3482 0.3482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20551.34096039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22094689 PAW double counting = 18925.16845014 -18780.70460889 entropy T*S EENTRO = 0.04976915 eigenvalues EBANDS = -2133.68041100 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49471772 eV energy without entropy = -383.54448687 energy(sigma->0) = -383.51130743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1486202E-02 (-0.7590908E-05) number of electron 183.9999995 magnetization augmentation part 6.1483279 magnetization Broyden mixing: rms(total) = 0.14756E-02 rms(broyden)= 0.14741E-02 rms(prec ) = 0.16744E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5230 7.5677 3.7799 2.4725 2.4725 1.7175 1.0036 1.0036 1.0523 1.0618 1.0618 0.8621 0.8621 0.8227 0.8227 0.7114 0.4832 0.4832 0.3482 0.3482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20551.46715578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21825576 PAW double counting = 18925.05588734 -18780.59195704 entropy T*S EENTRO = 0.04986718 eigenvalues EBANDS = -2133.55319777 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49620392 eV energy without entropy = -383.54607110 energy(sigma->0) = -383.51282631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8876771E-03 (-0.3383706E-05) number of electron 183.9999995 magnetization augmentation part 6.1482545 magnetization Broyden mixing: rms(total) = 0.79326E-03 rms(broyden)= 0.79191E-03 rms(prec ) = 0.94185E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5734 7.7946 4.3686 2.6070 2.6070 1.7264 1.1900 1.1900 1.1159 1.1159 0.9920 0.9920 0.8564 0.8564 0.8291 0.8291 0.7349 0.4832 0.4832 0.3482 0.3482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20551.58031858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21758747 PAW double counting = 18925.20144279 -18780.73775360 entropy T*S EENTRO = 0.04986740 eigenvalues EBANDS = -2133.44001347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49709159 eV energy without entropy = -383.54695899 energy(sigma->0) = -383.51371406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.6939301E-03 (-0.2538230E-05) number of electron 183.9999995 magnetization augmentation part 6.1482073 magnetization Broyden mixing: rms(total) = 0.54361E-03 rms(broyden)= 0.54315E-03 rms(prec ) = 0.64039E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5987 8.1435 4.7163 2.6608 2.6608 1.6186 1.6186 1.3021 1.0959 1.0959 1.0651 1.0651 0.8590 0.8590 0.8134 0.8134 0.7608 0.7608 0.4832 0.4832 0.3482 0.3482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20551.64077126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21682757 PAW double counting = 18924.80348672 -18780.33998203 entropy T*S EENTRO = 0.04984097 eigenvalues EBANDS = -2133.37928389 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49778552 eV energy without entropy = -383.54762650 energy(sigma->0) = -383.51439918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2519591E-03 (-0.6041686E-06) number of electron 183.9999995 magnetization augmentation part 6.1482144 magnetization Broyden mixing: rms(total) = 0.30958E-03 rms(broyden)= 0.30910E-03 rms(prec ) = 0.38137E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6432 8.3140 5.2687 2.6985 2.6985 1.9109 1.9109 1.2343 1.2343 1.1968 0.8583 0.8583 0.9698 0.9698 0.9110 0.9110 0.9086 0.9086 0.7250 0.4832 0.4832 0.3482 0.3482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20551.68070366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21666909 PAW double counting = 18924.35071593 -18779.88722518 entropy T*S EENTRO = 0.04984033 eigenvalues EBANDS = -2133.33943039 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49803748 eV energy without entropy = -383.54787781 energy(sigma->0) = -383.51465093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1838710E-03 (-0.5921109E-06) number of electron 183.9999995 magnetization augmentation part 6.1482326 magnetization Broyden mixing: rms(total) = 0.23962E-03 rms(broyden)= 0.23906E-03 rms(prec ) = 0.28500E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6610 8.5361 5.5384 3.0438 2.5198 2.3232 1.6116 1.3496 1.3496 1.0683 1.0683 0.8579 0.8579 1.0720 1.0720 0.9950 0.8525 0.8525 0.8289 0.7430 0.4832 0.4832 0.3482 0.3482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20551.69935760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21638826 PAW double counting = 18923.97214571 -18779.50868764 entropy T*S EENTRO = 0.04982850 eigenvalues EBANDS = -2133.32063499 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49822135 eV energy without entropy = -383.54804985 energy(sigma->0) = -383.51483085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7977613E-04 (-0.2801312E-06) number of electron 183.9999995 magnetization augmentation part 6.1482399 magnetization Broyden mixing: rms(total) = 0.21098E-03 rms(broyden)= 0.21094E-03 rms(prec ) = 0.24156E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6635 8.5445 5.7816 3.0497 2.3982 2.1121 2.1121 1.4704 1.4704 1.1672 1.1672 0.8575 0.8575 0.9713 0.9713 0.3482 0.3482 0.4832 0.4832 0.9809 0.9809 0.8673 0.8673 0.9044 0.7283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20551.71612343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21651038 PAW double counting = 18923.91250200 -18779.44902226 entropy T*S EENTRO = 0.04982913 eigenvalues EBANDS = -2133.30409335 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49830113 eV energy without entropy = -383.54813026 energy(sigma->0) = -383.51491084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4008817E-04 (-0.1570020E-06) number of electron 183.9999995 magnetization augmentation part 6.1482358 magnetization Broyden mixing: rms(total) = 0.15326E-03 rms(broyden)= 0.15291E-03 rms(prec ) = 0.17181E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7010 8.6970 5.9715 3.3388 2.5064 2.5064 2.2845 1.4495 1.4495 1.2954 1.2954 1.0935 1.0935 0.8580 0.8580 0.3482 0.3482 0.4832 0.4832 0.9652 0.9652 0.8722 0.8722 0.8806 0.8806 0.7280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20551.72078034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21654848 PAW double counting = 18924.12382322 -18779.66035564 entropy T*S EENTRO = 0.04984129 eigenvalues EBANDS = -2133.29951463 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49834122 eV energy without entropy = -383.54818251 energy(sigma->0) = -383.51495498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2726621E-04 (-0.1136475E-06) number of electron 183.9999995 magnetization augmentation part 6.1482310 magnetization Broyden mixing: rms(total) = 0.11582E-03 rms(broyden)= 0.11555E-03 rms(prec ) = 0.12854E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7069 8.6888 6.2736 3.6394 2.5808 2.5808 2.1450 1.4257 1.4257 1.3513 1.3513 1.1824 1.1824 0.8581 0.8581 0.9814 0.9814 0.3482 0.3482 0.4832 0.4832 0.8666 0.8666 0.9513 0.9513 0.8411 0.7329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20551.72660504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21652452 PAW double counting = 18924.14518030 -18779.68171120 entropy T*S EENTRO = 0.04984564 eigenvalues EBANDS = -2133.29369910 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49836848 eV energy without entropy = -383.54821412 energy(sigma->0) = -383.51498370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9996424E-05 (-0.5092523E-07) number of electron 183.9999995 magnetization augmentation part 6.1482310 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.55039080 -Hartree energ DENC = -20551.72782800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21647745 PAW double counting = 18924.08988478 -18779.62641889 entropy T*S EENTRO = 0.04984404 eigenvalues EBANDS = -2133.29243425 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49837848 eV energy without entropy = -383.54822252 energy(sigma->0) = -383.51499316 -------------------------------------------------------------------------------------------------------- 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 -57.5860 2 -57.4236 3 -57.9696 4 -57.6516 5 -57.5659 6 -58.0277 7 -93.0682 8 -93.5249 9 -93.0513 10 -92.7818 11 -92.7731 12 -93.1784 13 -93.5808 14 -93.1315 15 -92.8301 16 -92.7908 17 -79.3676 18 -79.7091 19 -80.4369 20 -80.2455 21 -79.5093 22 -79.8060 23 -80.4994 24 -80.3110 25 -71.9756 26 -72.2231 27 -72.2482 28 -71.9388 29 -72.1521 30 -72.3265 31 -41.7071 32 -41.6097 33 -43.4147 34 -41.2209 35 -41.1729 36 -41.2852 37 -41.7682 38 -41.8003 39 -41.7342 40 -44.7605 41 -44.6894 42 -39.7574 43 -39.7480 44 -39.6912 45 -39.7754 46 -39.7240 47 -39.8003 48 -42.9150 49 -42.9344 50 -42.9094 51 -42.9645 52 -41.7694 53 -41.6859 54 -43.5335 55 -41.4002 56 -41.3319 57 -41.4628 58 -41.8225 59 -41.8510 60 -41.7948 61 -44.8206 62 -44.7558 63 -39.9149 64 -39.8270 65 -39.8573 66 -39.8290 67 -39.7373 68 -39.8009 69 -42.9150 70 -42.9189 71 -43.0330 72 -43.0528 E-fermi : -5.1829 XC(G=0): -1.0345 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0670 2.00000 2 -25.0117 2.00000 3 -24.5264 2.00000 4 -24.4525 2.00000 5 -24.1539 2.00000 6 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-0.003 8.442 -0.002 0.005 -18.654 0.003 0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.250 -3.072 0.101 0.203 -0.038 0.015 0.032 -0.006 -3.072 1.329 -0.076 -0.160 0.036 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.001 1.587 0.001 -0.003 0.131 -0.002 -0.038 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 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 5023.76863 3841.44134 5329.32754 626.55207 -454.61620 1361.55237 Hartree 7007.75901 5973.05838 7570.91551 526.92312 -382.20146 1314.63227 E(xc) -723.84507 -724.10812 -723.91296 0.27657 -0.29714 -0.07281 Local -14023.16794-11803.42777-14867.52732 -1145.50587 815.14451 -2678.08538 n-local -65.29914 -62.97430 -64.70662 0.01110 -0.29566 -1.48764 augment 10.96225 10.20068 10.07525 -0.36386 1.46333 -0.04669 Kinetic 2746.18885 2742.13121 2721.91650 -7.62493 20.76115 3.49333 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.8706519 -10.9158337 -11.1493548 0.2681954 -0.0414718 -0.0145387 in kB -1.9351902 -1.9432335 -1.9848048 0.0477441 -0.0073828 -0.0025882 external PRESSURE = -1.9544095 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 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-.195E+01 0.539E+01 -.431E+01 0.480E-04 -.136E-03 0.911E-04 ----------------------------------------------------------------------------------------------- 0.395E+02 -.590E+02 -.321E+02 -.362E-12 -.199E-12 0.476E-12 -.395E+02 0.590E+02 0.321E+02 -.169E-02 0.112E-02 0.903E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.22999 10.56472 4.71059 0.009606 0.002730 -0.016562 7.78882 7.96191 3.97772 0.017063 -0.012778 0.010354 3.88306 9.14044 3.22919 0.006403 -0.007482 0.002320 19.57552 12.75116 7.47975 0.007015 0.038188 0.004527 16.68045 11.59735 7.50079 0.015696 0.064159 -0.042139 18.07782 15.49396 7.47790 -0.013416 -0.011435 -0.000473 7.84762 9.82509 4.08378 0.017502 0.004597 -0.006356 4.82967 10.73447 3.49486 -0.004694 -0.000992 0.017545 10.59283 10.81023 5.22513 -0.008652 -0.043741 -0.013494 13.26540 9.51900 5.23312 0.009952 -0.042350 0.032375 11.02304 8.46664 7.09016 0.004202 0.006601 0.001437 18.39188 11.47539 6.76145 0.000527 -0.005267 -0.007936 19.50598 14.48516 6.80745 -0.048059 -0.036075 -0.028293 19.29906 8.42241 6.70685 0.046364 0.029942 0.028303 17.35319 6.39267 5.65048 0.007707 0.086047 0.035343 17.19866 7.31216 8.57253 0.059319 0.023838 0.168536 8.22549 10.48690 2.61642 0.005306 -0.018162 0.000461 9.04858 10.23027 5.14706 -0.004490 0.001316 -0.006273 5.56514 11.25085 2.08130 0.004708 0.000188 -0.003264 3.76963 11.95744 3.89972 0.010417 -0.001640 0.000167 18.32040 11.64054 5.11564 -0.000700 0.032462 0.013759 18.98292 9.98084 7.12553 0.013478 -0.012817 -0.007952 19.37732 14.26911 5.14933 0.019747 0.010080 0.013308 20.93263 15.31184 7.04212 0.038935 0.013417 -0.002735 11.63507 9.55100 5.84849 -0.031809 0.001790 0.012740 10.14924 9.22269 8.37155 -0.015818 0.003877 -0.003038 13.92223 11.11208 5.32512 0.017026 0.066199 -0.007005 17.94061 7.37979 6.98156 -0.021278 -0.057228 -0.125653 18.25752 7.68829 9.88162 -0.126475 -0.047862 -0.103190 18.40347 5.14111 5.09144 0.025749 -0.026885 -0.018079 5.88227 9.99251 5.58730 -0.007761 -0.005451 0.011491 6.46575 11.58124 5.07282 0.000715 0.005423 -0.002080 7.46043 10.88941 2.15478 -0.009164 0.004938 -0.008084 7.63465 7.50176 4.96513 -0.005614 -0.005124 0.005272 8.74072 7.58073 3.57650 -0.011122 0.005144 0.004136 6.98623 7.61935 3.30766 -0.013949 -0.001014 -0.009048 3.08779 9.26428 2.47843 -0.004663 0.002599 -0.004726 3.41703 8.78532 4.16215 -0.000156 0.006444 -0.006194 4.55559 8.34422 2.87502 -0.008117 0.002627 0.001016 5.00986 11.71286 1.43367 -0.005227 0.005290 -0.005265 2.91790 11.71037 4.29034 -0.001464 -0.005451 0.001994 11.08358 11.20841 3.87687 0.007744 0.010203 -0.005421 10.55810 11.98539 6.13947 -0.000288 0.029124 0.025783 13.98792 8.47222 6.02425 -0.007463 0.007395 -0.014684 13.33067 9.17293 3.78428 -0.006380 -0.019663 -0.043869 10.07873 7.48370 6.48640 -0.000886 -0.001735 -0.004854 12.20702 7.78171 7.67972 0.000312 -0.001437 -0.003175 9.20050 9.55280 8.20755 0.008836 -0.007527 -0.002837 10.62898 9.83098 9.03148 -0.000838 0.001030 -0.001291 14.61233 11.41286 4.63982 -0.005879 -0.016962 -0.020795 14.09844 11.55767 6.22301 -0.044247 -0.012950 -0.016367 19.45169 12.78255 8.57606 0.001859 -0.002788 -0.003930 20.59727 12.37658 7.29297 0.019124 -0.000608 -0.002629 18.69173 12.48807 4.78873 -0.014488 -0.028570 0.009961 16.68318 11.39951 8.58087 0.008699 -0.002373 0.072301 16.02180 10.85820 7.02243 0.013003 -0.030805 0.008830 16.24571 12.59699 7.33483 0.019482 -0.034110 0.014696 18.05447 16.50221 7.03674 0.001294 0.007068 -0.000690 18.13879 15.60426 8.57215 0.000960 0.004124 -0.002413 17.11511 15.01066 7.24985 0.017677 0.007664 0.004598 19.61666 15.01773 4.57999 -0.000622 -0.008154 0.003656 20.94358 16.01260 7.71095 0.001724 0.015901 0.012449 19.64639 8.32159 5.25568 -0.007770 -0.000523 0.004326 20.47610 8.01508 7.52926 -0.012538 0.006472 -0.010718 16.10033 5.75491 6.14374 -0.012457 -0.004172 0.007404 17.10817 7.25192 4.45695 0.001808 -0.008019 0.017386 16.08424 8.30019 8.66976 -0.013726 -0.000659 0.001884 16.68429 5.92367 8.75199 -0.000441 -0.007059 -0.004297 18.45348 8.65975 10.10432 0.013774 0.040352 0.009219 19.06695 7.10595 10.07725 0.037995 -0.014340 0.010657 19.14238 5.36199 4.42760 -0.013928 0.002165 0.001061 18.69024 4.38542 5.70965 -0.007148 -0.005187 -0.003485 ----------------------------------------------------------------------------------- total drift: 0.024760 -0.041369 0.014051 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4983784814 eV energy without entropy= -383.5482225217 energy(sigma->0) = -383.51499316 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.673 1.506 0.017 2.196 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.948 9 0.678 0.961 0.266 1.905 10 0.679 0.985 0.239 1.903 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 1.949 14 0.673 0.966 0.275 1.914 15 0.679 0.981 0.235 1.894 16 0.679 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.977 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.964 2.236 0.014 3.214 28 0.975 2.196 0.006 3.176 29 0.961 2.240 0.014 3.215 30 0.964 2.233 0.014 3.211 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 0.152 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 0.164 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 0.166 70 0.161 0.004 0.000 0.166 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 91.91 total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 702.406 User time (sec): 626.286 System time (sec): 76.120 Elapsed time (sec): 704.555 Maximum memory used (kb): 1305752. Average memory used (kb): N/A Minor page faults: 371611 Major page faults: 0 Voluntary context switches: 12709