vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 00:19:53 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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.576 0.365 0.575- 68 1.49 67 1.49 29 1.73 28 1.75 17 0.272 0.525 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.65 19 0.183 0.563 0.135- 40 0.97 8 1.68 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.345- 54 0.98 12 1.65 22 0.635 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.347- 61 0.97 13 1.68 24 0.700 0.765 0.474- 62 0.97 13 1.67 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.462 0.554- 48 1.02 49 1.02 11 1.73 27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73 28 0.601 0.369 0.470- 14 1.73 16 1.75 15 1.76 29 0.611 0.384 0.663- 70 1.02 69 1.02 16 1.73 30 0.616 0.257 0.344- 71 1.02 72 1.02 15 1.72 31 0.193 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 1 1.10 33 0.246 0.545 0.139- 17 0.98 34 0.252 0.376 0.327- 2 1.10 35 0.289 0.380 0.234- 2 1.10 36 0.230 0.381 0.216- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.187- 3 1.10 40 0.164 0.586 0.091- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.254- 9 1.49 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.459 0.248- 10 1.49 46 0.333 0.375 0.428- 11 1.49 47 0.404 0.390 0.508- 11 1.49 48 0.304 0.478 0.543- 26 1.02 49 0.352 0.492 0.598- 26 1.02 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.578 0.411- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.618 0.490- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.569 0.576- 5 1.10 56 0.537 0.542 0.472- 5 1.10 57 0.544 0.629 0.493- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.656 0.750 0.310- 23 0.97 62 0.701 0.800 0.518- 24 0.97 63 0.657 0.416 0.355- 14 1.50 64 0.685 0.400 0.506- 14 1.49 65 0.539 0.287 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.415 0.582- 16 1.49 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.433 0.678- 29 1.02 70 0.638 0.355 0.676- 29 1.02 71 0.641 0.268 0.299- 30 1.02 72 0.626 0.219 0.385- 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) 0.205063280 0.528743710 0.309829590 0.257053110 0.398598560 0.261011610 0.126844280 0.457467500 0.211097420 0.655093360 0.637062040 0.502803290 0.558532880 0.579414680 0.504118100 0.605166440 0.774237500 0.502740850 0.258999400 0.491773510 0.268111330 0.158366030 0.537210970 0.228853720 0.350528540 0.540976870 0.344112580 0.439631430 0.476412310 0.344778980 0.364893070 0.423864200 0.468536730 0.615604610 0.573254750 0.454951460 0.652749750 0.723752320 0.458034800 0.645890300 0.420653720 0.451272400 0.581124450 0.319140260 0.380855340 0.575827870 0.365091100 0.575352900 0.271610530 0.524828460 0.170270900 0.299036370 0.511972180 0.338959370 0.182868390 0.562964290 0.134565490 0.123054090 0.598374490 0.255795840 0.613288620 0.581578220 0.345310040 0.635356550 0.498527560 0.479227410 0.648418380 0.712992520 0.347486970 0.700331440 0.765156750 0.473613780 0.385255050 0.478045630 0.385694340 0.335708670 0.461580530 0.553917070 0.461614420 0.556090940 0.350993790 0.600634050 0.368522460 0.469679650 0.611197270 0.383932010 0.662876710 0.616028400 0.256573440 0.343568530 0.193489450 0.500098830 0.368283850 0.212949810 0.579551130 0.333984570 0.246107640 0.544947360 0.139455450 0.251905510 0.375551060 0.326805480 0.288768350 0.379506550 0.234269590 0.230289990 0.381453110 0.216332520 0.100336200 0.463695890 0.161029450 0.111311110 0.439742790 0.273299690 0.149272470 0.417679370 0.187478380 0.164392290 0.586127850 0.091373240 0.094670430 0.585981920 0.281859920 0.366866240 0.560903410 0.254269850 0.349353680 0.599743980 0.405101610 0.463665010 0.424058070 0.397406810 0.441775280 0.459123510 0.248097030 0.333389480 0.374676740 0.428253250 0.404328530 0.389550510 0.507801280 0.304109020 0.478101360 0.542975560 0.351696300 0.492020230 0.597884710 0.484510020 0.571123040 0.305098960 0.467451920 0.578357850 0.410817500 0.650984150 0.638650840 0.575894310 0.689175050 0.618368590 0.490378270 0.625633540 0.623902710 0.323448350 0.558653220 0.569489560 0.576231010 0.536519900 0.542449030 0.472272110 0.544085100 0.629354660 0.493166250 0.604403110 0.824649530 0.473293480 0.607210020 0.779746570 0.575685130 0.573099120 0.750067910 0.487516500 0.656476040 0.750393650 0.309539170 0.700705820 0.800157300 0.518242620 0.657465010 0.415595330 0.354562720 0.685121090 0.400280450 0.506158050 0.539280270 0.287306650 0.413775910 0.572870510 0.362127270 0.301340230 0.538728700 0.414519060 0.582227670 0.558744530 0.295685950 0.587700070 0.617702220 0.432563140 0.677847820 0.638180350 0.354793340 0.676050260 0.640646060 0.267622700 0.299374020 0.625584260 0.218790720 0.384804490 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) 0.20506328 0.52874371 0.30982959 0.25705311 0.39859856 0.26101161 0.12684428 0.45746750 0.21109742 0.65509336 0.63706204 0.50280329 0.55853288 0.57941468 0.50411810 0.60516644 0.77423750 0.50274085 0.25899940 0.49177351 0.26811133 0.15836603 0.53721097 0.22885372 0.35052854 0.54097687 0.34411258 0.43963143 0.47641231 0.34477898 0.36489307 0.42386420 0.46853673 0.61560461 0.57325475 0.45495146 0.65274975 0.72375232 0.45803480 0.64589030 0.42065372 0.45127240 0.58112445 0.31914026 0.38085534 0.57582787 0.36509110 0.57535290 0.27161053 0.52482846 0.17027090 0.29903637 0.51197218 0.33895937 0.18286839 0.56296429 0.13456549 0.12305409 0.59837449 0.25579584 0.61328862 0.58157822 0.34531004 0.63535655 0.49852756 0.47922741 0.64841838 0.71299252 0.34748697 0.70033144 0.76515675 0.47361378 0.38525505 0.47804563 0.38569434 0.33570867 0.46158053 0.55391707 0.46161442 0.55609094 0.35099379 0.60063405 0.36852246 0.46967965 0.61119727 0.38393201 0.66287671 0.61602840 0.25657344 0.34356853 0.19348945 0.50009883 0.36828385 0.21294981 0.57955113 0.33398457 0.24610764 0.54494736 0.13945545 0.25190551 0.37555106 0.32680548 0.28876835 0.37950655 0.23426959 0.23028999 0.38145311 0.21633252 0.10033620 0.46369589 0.16102945 0.11131111 0.43974279 0.27329969 0.14927247 0.41767937 0.18747838 0.16439229 0.58612785 0.09137324 0.09467043 0.58598192 0.28185992 0.36686624 0.56090341 0.25426985 0.34935368 0.59974398 0.40510161 0.46366501 0.42405807 0.39740681 0.44177528 0.45912351 0.24809703 0.33338948 0.37467674 0.42825325 0.40432853 0.38955051 0.50780128 0.30410902 0.47810136 0.54297556 0.35169630 0.49202023 0.59788471 0.48451002 0.57112304 0.30509896 0.46745192 0.57835785 0.41081750 0.65098415 0.63865084 0.57589431 0.68917505 0.61836859 0.49037827 0.62563354 0.62390271 0.32344835 0.55865322 0.56948956 0.57623101 0.53651990 0.54244903 0.47227211 0.54408510 0.62935466 0.49316625 0.60440311 0.82464953 0.47329348 0.60721002 0.77974657 0.57568513 0.57309912 0.75006791 0.48751650 0.65647604 0.75039365 0.30953917 0.70070582 0.80015730 0.51824262 0.65746501 0.41559533 0.35456272 0.68512109 0.40028045 0.50615805 0.53928027 0.28730665 0.41377591 0.57287051 0.36212727 0.30134023 0.53872870 0.41451906 0.58222767 0.55874453 0.29568595 0.58770007 0.61770222 0.43256314 0.67784782 0.63818035 0.35479334 0.67605026 0.64064606 0.26762270 0.29937402 0.62558426 0.21879072 0.38480449 position of ions in cartesian coordinates (Angst): 6.15189840 10.57487420 4.64744385 7.71159330 7.97197120 3.91517415 3.80532840 9.14935000 3.16646130 19.65280080 12.74124080 7.54204935 16.75598640 11.58829360 7.56177150 18.15499320 15.48475000 7.54111275 7.76998200 9.83547020 4.02166995 4.75098090 10.74421940 3.43280580 10.51585620 10.81953740 5.16168870 13.18894290 9.52824620 5.17168470 10.94679210 8.47728400 7.02805095 18.46813830 11.46509500 6.82427190 19.58249250 14.47504640 6.87052200 19.37670900 8.41307440 6.76908600 17.43373350 6.38280520 5.71283010 17.27483610 7.30182200 8.63029350 8.14831590 10.49656920 2.55406350 8.97109110 10.23944360 5.08439055 5.48605170 11.25928580 2.01848235 3.69162270 11.96748980 3.83693760 18.39865860 11.63156440 5.17965060 19.06069650 9.97055120 7.18841115 19.45255140 14.25985040 5.21230455 21.00994320 15.30313500 7.10420670 11.55765150 9.56091260 5.78541510 10.07126010 9.23161060 8.30875605 13.84843260 11.12181880 5.26490685 18.01902150 7.37044920 7.04519475 18.33591810 7.67864020 9.94315065 18.48085200 5.13146880 5.15352795 5.80468350 10.00197660 5.52425775 6.38849430 11.59102260 5.00976855 7.38322920 10.89894720 2.09183175 7.55716530 7.51102120 4.90208220 8.66305050 7.59013100 3.51404385 6.90869970 7.62906220 3.24498780 3.01008600 9.27391780 2.41544175 3.33933330 8.79485580 4.09949535 4.47817410 8.35358740 2.81217570 4.93176870 11.72255700 1.37059860 2.84011290 11.71963840 4.22789880 11.00598720 11.21806820 3.81404775 10.48061040 11.99487960 6.07652415 13.90995030 8.48116140 5.96110215 13.25325840 9.18247020 3.72145545 10.00168440 7.49353480 6.42379875 12.12985590 7.79101020 7.61701920 9.12327060 9.56202720 8.14463340 10.55088900 9.84040460 8.96827065 14.53530060 11.42246080 4.57648440 14.02355760 11.56715700 6.16226250 19.52952450 12.77301680 8.63841465 20.67525150 12.36737180 7.35567405 18.76900620 12.47805420 4.85172525 16.75959660 11.38979120 8.64346515 16.09559700 10.84898060 7.08408165 16.32255300 12.58709320 7.39749375 18.13209330 16.49299060 7.09940220 18.21630060 15.59493140 8.63527695 17.19297360 15.00135820 7.31274750 19.69428120 15.00787300 4.64308755 21.02117460 16.00314600 7.77363930 19.72395030 8.31190660 5.31844080 20.55363270 8.00560900 7.59237075 16.17840810 5.74613300 6.20663865 17.18611530 7.24254540 4.52010345 16.16186100 8.29038120 8.73341505 16.76233590 5.91371900 8.81550105 18.53106660 8.65126280 10.16771730 19.14541050 7.09586680 10.14075390 19.21938180 5.35245400 4.49061030 18.76752780 4.37581440 5.77206735 -------------------------------------------------------------------------------------------------------- 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 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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 2390 Maximum index for augmentation-charges 1427 (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) : 0.1448147E+04 (-0.4419386E+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 = 13994.21189049 -Hartree energ DENC = -19512.50913460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78769779 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00966490 eigenvalues EBANDS = -1103.20277859 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.14729218 eV energy without entropy = 1448.13762728 energy(sigma->0) = 1448.14407054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223653E+04 (-0.1146964E+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 = 13994.21189049 -Hartree energ DENC = -19512.50913460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78769779 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05761670 eigenvalues EBANDS = -2326.90349745 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.49452512 eV energy without entropy = 224.43690842 energy(sigma->0) = 224.47531955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873721E+03 (-0.5842475E+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 = 13994.21189049 -Hartree energ DENC = -19512.50913460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78769779 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03569565 eigenvalues EBANDS = -2914.25366638 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.87756485 eV energy without entropy = -362.91326051 energy(sigma->0) = -362.88946340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7059294E+02 (-0.7035663E+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 = 13994.21189049 -Hartree energ DENC = -19512.50913460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78769779 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03945167 eigenvalues EBANDS = -2984.85036405 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.47050651 eV energy without entropy = -433.50995818 energy(sigma->0) = -433.48365707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1584056E+01 (-0.1581476E+01) number of electron 184.0000036 magnetization augmentation part 8.2865291 magnetization Broyden mixing: rms(total) = 0.42615E+01 rms(broyden)= 0.42590E+01 rms(prec ) = 0.44216E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -19512.50913460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78769779 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03966582 eigenvalues EBANDS = -2986.43463396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05456227 eV energy without entropy = -435.09422809 energy(sigma->0) = -435.06778421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4597163E+02 (-0.1480210E+02) number of electron 184.0000032 magnetization augmentation part 6.3923049 magnetization Broyden mixing: rms(total) = 0.20791E+01 rms(broyden)= 0.20784E+01 rms(prec ) = 0.21175E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 1.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -19941.26278731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.09917325 PAW double counting = 10123.07998261 -9977.58907937 entropy T*S EENTRO = 0.05105408 eigenvalues EBANDS = -2531.91487653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08293718 eV energy without entropy = -389.13399126 energy(sigma->0) = -389.09995521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3475304E+01 (-0.1314783E+01) number of electron 184.0000031 magnetization augmentation part 6.1011550 magnetization Broyden mixing: rms(total) = 0.10399E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 1.2897 1.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20084.00856390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.31168521 PAW double counting = 15016.72690086 -14871.95796617 entropy T*S EENTRO = 0.04035145 eigenvalues EBANDS = -2393.17363662 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60763309 eV energy without entropy = -385.64798454 energy(sigma->0) = -385.62108357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1458945E+01 (-0.2018296E+00) number of electron 184.0000032 magnetization augmentation part 6.1945654 magnetization Broyden mixing: rms(total) = 0.43443E+00 rms(broyden)= 0.43435E+00 rms(prec ) = 0.45469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4541 2.2262 1.0680 1.0680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20157.29793075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.32010228 PAW double counting = 17245.95440471 -17101.39714194 entropy T*S EENTRO = 0.04634796 eigenvalues EBANDS = -2322.22806609 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14868775 eV energy without entropy = -384.19503571 energy(sigma->0) = -384.16413707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5434328E+00 (-0.1355947E+00) number of electron 184.0000032 magnetization augmentation part 6.1746167 magnetization Broyden mixing: rms(total) = 0.13610E+00 rms(broyden)= 0.13591E+00 rms(prec ) = 0.15500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3049 2.3120 1.0556 1.0556 0.7965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20237.73568415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.32489794 PAW double counting = 18855.93163931 -18711.66594953 entropy T*S EENTRO = 0.03584946 eigenvalues EBANDS = -2244.94960405 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60525493 eV energy without entropy = -383.64110440 energy(sigma->0) = -383.61720475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7045410E-01 (-0.4292687E-01) number of electron 184.0000031 magnetization augmentation part 6.1576003 magnetization Broyden mixing: rms(total) = 0.11132E+00 rms(broyden)= 0.11110E+00 rms(prec ) = 0.12798E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1611 2.3089 1.1038 0.9931 0.6999 0.6999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20257.69327057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.97799270 PAW double counting = 19003.63840059 -18859.36497854 entropy T*S EENTRO = 0.04065308 eigenvalues EBANDS = -2225.58719418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53480083 eV energy without entropy = -383.57545391 energy(sigma->0) = -383.54835186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2693007E-01 (-0.1773792E-01) number of electron 184.0000032 magnetization augmentation part 6.1551811 magnetization Broyden mixing: rms(total) = 0.80013E-01 rms(broyden)= 0.79828E-01 rms(prec ) = 0.96033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1155 2.2461 1.3424 0.9720 0.9720 0.6850 0.4753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20265.16277403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11934974 PAW double counting = 19006.73665000 -18862.43526293 entropy T*S EENTRO = 0.04093204 eigenvalues EBANDS = -2218.26036165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50787076 eV energy without entropy = -383.54880280 energy(sigma->0) = -383.52151477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2006066E-01 (-0.5185382E-02) number of electron 184.0000032 magnetization augmentation part 6.1587468 magnetization Broyden mixing: rms(total) = 0.62512E-01 rms(broyden)= 0.62409E-01 rms(prec ) = 0.78275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1387 2.0767 1.8936 1.1213 1.1213 0.8640 0.4471 0.4471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20276.57170275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28307668 PAW double counting = 18979.83011556 -18835.47936127 entropy T*S EENTRO = 0.04816535 eigenvalues EBANDS = -2207.05169975 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48781010 eV energy without entropy = -383.53597544 energy(sigma->0) = -383.50386521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2219909E-01 (-0.3626895E-02) number of electron 184.0000031 magnetization augmentation part 6.1557049 magnetization Broyden mixing: rms(total) = 0.62629E-01 rms(broyden)= 0.62409E-01 rms(prec ) = 0.74948E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1391 2.2650 2.2650 1.1086 1.1086 0.7835 0.7835 0.4742 0.3243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20292.70032656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57444802 PAW double counting = 18976.51224797 -18832.11561183 entropy T*S EENTRO = 0.05187891 eigenvalues EBANDS = -2191.24184360 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46561101 eV energy without entropy = -383.51748992 energy(sigma->0) = -383.48290398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1050112E-01 (-0.4886501E-02) number of electron 184.0000031 magnetization augmentation part 6.1522953 magnetization Broyden mixing: rms(total) = 0.40629E-01 rms(broyden)= 0.40490E-01 rms(prec ) = 0.49486E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1377 2.4097 2.4097 1.0667 1.0667 0.9811 0.9811 0.5111 0.5111 0.3018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20305.63062392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80199163 PAW double counting = 18976.03888483 -18831.62059476 entropy T*S EENTRO = 0.04873684 eigenvalues EBANDS = -2178.54710059 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45510988 eV energy without entropy = -383.50384672 energy(sigma->0) = -383.47135550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1989291E-02 (-0.1691312E-02) number of electron 184.0000031 magnetization augmentation part 6.1509532 magnetization Broyden mixing: rms(total) = 0.39827E-01 rms(broyden)= 0.39729E-01 rms(prec ) = 0.49088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1492 2.6154 2.6154 1.0142 1.0142 1.0874 1.0874 0.8125 0.4652 0.4652 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20313.14693121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89172866 PAW double counting = 18958.44352180 -18814.01112261 entropy T*S EENTRO = 0.05229894 eigenvalues EBANDS = -2171.14019084 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45709917 eV energy without entropy = -383.50939811 energy(sigma->0) = -383.47453215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1970330E-02 (-0.1906541E-02) number of electron 184.0000032 magnetization augmentation part 6.1507716 magnetization Broyden mixing: rms(total) = 0.28374E-01 rms(broyden)= 0.28195E-01 rms(prec ) = 0.34578E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1846 3.1582 2.5209 1.1133 1.0879 1.0879 1.0841 1.0841 0.5860 0.5860 0.3966 0.3258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20323.29743011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00508676 PAW double counting = 18935.30578716 -18790.85500309 entropy T*S EENTRO = 0.04914781 eigenvalues EBANDS = -2161.12025412 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45906950 eV energy without entropy = -383.50821731 energy(sigma->0) = -383.47545211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5609612E-02 (-0.4532357E-03) number of electron 184.0000031 magnetization augmentation part 6.1490858 magnetization Broyden mixing: rms(total) = 0.19493E-01 rms(broyden)= 0.19459E-01 rms(prec ) = 0.24096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1921 3.5335 2.4894 1.2849 1.2849 0.9359 0.9359 0.9561 0.9561 0.5899 0.5899 0.4255 0.3231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20332.26912994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11885573 PAW double counting = 18931.25892369 -18786.80256530 entropy T*S EENTRO = 0.04880160 eigenvalues EBANDS = -2152.27316097 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46467912 eV energy without entropy = -383.51348071 energy(sigma->0) = -383.48094631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7819975E-02 (-0.4572918E-03) number of electron 184.0000031 magnetization augmentation part 6.1492435 magnetization Broyden mixing: rms(total) = 0.14549E-01 rms(broyden)= 0.14467E-01 rms(prec ) = 0.17774E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2303 3.9661 2.4551 1.1827 1.1827 1.3233 1.3233 1.0196 0.8266 0.8266 0.5673 0.5673 0.4311 0.3227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20338.07094804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15966354 PAW double counting = 18921.52859314 -18777.06817671 entropy T*S EENTRO = 0.05002897 eigenvalues EBANDS = -2146.52525608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47249909 eV energy without entropy = -383.52252806 energy(sigma->0) = -383.48917541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9127335E-02 (-0.2111807E-03) number of electron 184.0000032 magnetization augmentation part 6.1486663 magnetization Broyden mixing: rms(total) = 0.86709E-02 rms(broyden)= 0.86390E-02 rms(prec ) = 0.10940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3867 5.5065 2.4684 2.4684 1.1986 1.1986 1.1956 0.9175 0.9175 0.9937 0.5899 0.5899 0.6044 0.4416 0.3225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20343.36629883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18809587 PAW double counting = 18918.46221216 -18774.00009778 entropy T*S EENTRO = 0.04901875 eigenvalues EBANDS = -2141.26815269 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48162642 eV energy without entropy = -383.53064518 energy(sigma->0) = -383.49796601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1020903E-01 (-0.1394618E-03) number of electron 184.0000031 magnetization augmentation part 6.1485834 magnetization Broyden mixing: rms(total) = 0.54028E-02 rms(broyden)= 0.53851E-02 rms(prec ) = 0.64301E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4219 6.0601 2.7683 2.4036 1.2413 1.2413 0.9646 0.9646 1.1135 1.0314 1.0314 0.5799 0.5799 0.5810 0.4443 0.3225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20348.67161541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20595844 PAW double counting = 18915.90165021 -18771.43791286 entropy T*S EENTRO = 0.04961867 eigenvalues EBANDS = -2135.99313059 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49183545 eV energy without entropy = -383.54145413 energy(sigma->0) = -383.50837501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5367434E-02 (-0.5727263E-04) number of electron 184.0000031 magnetization augmentation part 6.1486844 magnetization Broyden mixing: rms(total) = 0.39880E-02 rms(broyden)= 0.39781E-02 rms(prec ) = 0.46249E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 6.2661 2.8611 2.4474 1.3523 1.3523 1.1633 1.1633 1.1661 0.9206 0.9206 0.3225 0.5907 0.5907 0.4400 0.5456 0.5456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20349.73850665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20194080 PAW double counting = 18917.30097083 -18772.83706050 entropy T*S EENTRO = 0.04961429 eigenvalues EBANDS = -2134.92775775 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49720289 eV energy without entropy = -383.54681718 energy(sigma->0) = -383.51374098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4253760E-02 (-0.1825786E-04) number of electron 184.0000031 magnetization augmentation part 6.1484288 magnetization Broyden mixing: rms(total) = 0.44415E-02 rms(broyden)= 0.44385E-02 rms(prec ) = 0.50971E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4614 6.7987 3.1376 2.3680 1.4463 1.4058 1.4058 1.0849 1.0849 0.9614 0.9614 0.8352 0.8352 0.5816 0.5816 0.5900 0.4435 0.3225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20350.20520373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19751322 PAW double counting = 18922.63533362 -18778.17174619 entropy T*S EENTRO = 0.04969822 eigenvalues EBANDS = -2134.46064787 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50145665 eV energy without entropy = -383.55115487 energy(sigma->0) = -383.51802272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2828522E-02 (-0.1510526E-04) number of electron 184.0000031 magnetization augmentation part 6.1483792 magnetization Broyden mixing: rms(total) = 0.13758E-02 rms(broyden)= 0.13599E-02 rms(prec ) = 0.17340E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5713 7.6597 3.8949 2.3844 2.3844 1.2526 1.2526 1.1168 1.1168 0.9630 0.9630 1.1165 0.8599 0.7761 0.5852 0.5852 0.6068 0.3225 0.4433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20350.64212365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19193571 PAW double counting = 18924.43161538 -18779.96749949 entropy T*S EENTRO = 0.04944919 eigenvalues EBANDS = -2134.02125840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50428517 eV energy without entropy = -383.55373436 energy(sigma->0) = -383.52076823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2536912E-02 (-0.1628451E-04) number of electron 184.0000031 magnetization augmentation part 6.1483871 magnetization Broyden mixing: rms(total) = 0.98177E-03 rms(broyden)= 0.97864E-03 rms(prec ) = 0.11245E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5624 7.7687 4.1853 2.4806 2.4806 1.3306 1.1942 1.1942 0.9745 0.9745 1.0336 1.0336 0.9235 0.9235 0.5848 0.5848 0.6259 0.6259 0.4433 0.3225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20350.86487001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18600826 PAW double counting = 18926.43397778 -18781.96968948 entropy T*S EENTRO = 0.04946683 eigenvalues EBANDS = -2133.79531154 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50682208 eV energy without entropy = -383.55628891 energy(sigma->0) = -383.52331103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4115149E-03 (-0.1150635E-05) number of electron 184.0000031 magnetization augmentation part 6.1483406 magnetization Broyden mixing: rms(total) = 0.13496E-02 rms(broyden)= 0.13480E-02 rms(prec ) = 0.15032E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6014 7.9820 4.4437 2.5581 2.5581 1.5052 1.5052 1.1644 1.1644 1.1087 1.1087 0.9571 0.9571 0.9686 0.7541 0.7541 0.5855 0.5855 0.6018 0.3225 0.4433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20350.91425257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18582573 PAW double counting = 18926.35464635 -18781.89037980 entropy T*S EENTRO = 0.04941532 eigenvalues EBANDS = -2133.74608471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50723360 eV energy without entropy = -383.55664891 energy(sigma->0) = -383.52370537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5278491E-03 (-0.1999070E-05) number of electron 184.0000031 magnetization augmentation part 6.1483208 magnetization Broyden mixing: rms(total) = 0.72066E-03 rms(broyden)= 0.71997E-03 rms(prec ) = 0.82387E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6329 8.1947 5.0466 2.6429 2.6429 1.7943 1.4038 1.2530 1.1643 1.1643 1.0377 1.0377 0.9546 0.9546 0.8713 0.8713 0.3225 0.4433 0.5854 0.5854 0.6075 0.7120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20350.94371033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18467506 PAW double counting = 18925.11429041 -18780.65006242 entropy T*S EENTRO = 0.04946597 eigenvalues EBANDS = -2133.71601621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50776145 eV energy without entropy = -383.55722741 energy(sigma->0) = -383.52425010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3150600E-03 (-0.1132367E-05) number of electron 184.0000031 magnetization augmentation part 6.1483135 magnetization Broyden mixing: rms(total) = 0.40167E-03 rms(broyden)= 0.40019E-03 rms(prec ) = 0.44688E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6135 8.2440 5.1275 2.6286 2.6286 1.9898 1.1258 1.1258 1.2460 1.2460 1.2686 1.2686 0.9448 0.9448 0.3225 0.8844 0.4433 0.5854 0.5854 0.7779 0.7779 0.6059 0.7246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20350.98324021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18501693 PAW double counting = 18924.77324665 -18780.30920944 entropy T*S EENTRO = 0.04947948 eigenvalues EBANDS = -2133.67696599 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50807651 eV energy without entropy = -383.55755599 energy(sigma->0) = -383.52456967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6968406E-04 (-0.2291829E-06) number of electron 184.0000031 magnetization augmentation part 6.1483278 magnetization Broyden mixing: rms(total) = 0.32304E-03 rms(broyden)= 0.32242E-03 rms(prec ) = 0.36813E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6288 8.3334 5.2188 2.6988 2.6988 1.9771 1.5272 1.2537 1.2537 1.2581 1.2581 1.1364 0.9505 0.9505 0.9714 0.9714 0.3225 0.9002 0.4433 0.5854 0.5854 0.8267 0.7359 0.6062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20350.99610902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18495425 PAW double counting = 18924.61868973 -18780.15466262 entropy T*S EENTRO = 0.04947970 eigenvalues EBANDS = -2133.66409432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50814619 eV energy without entropy = -383.55762589 energy(sigma->0) = -383.52463942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.9489974E-04 (-0.2411541E-06) number of electron 184.0000031 magnetization augmentation part 6.1483426 magnetization Broyden mixing: rms(total) = 0.21753E-03 rms(broyden)= 0.21745E-03 rms(prec ) = 0.25248E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6712 8.5728 5.6968 3.2629 2.4534 2.1110 1.7272 1.4639 1.1962 1.1962 1.2220 1.2220 1.1024 1.1024 0.9382 0.9382 0.9118 0.9118 0.3225 0.4433 0.5854 0.5854 0.7987 0.7386 0.6062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20351.01302080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18487072 PAW double counting = 18924.31580113 -18779.85172861 entropy T*S EENTRO = 0.04947830 eigenvalues EBANDS = -2133.64723791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50824109 eV energy without entropy = -383.55771939 energy(sigma->0) = -383.52473386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5516229E-04 (-0.1982562E-06) number of electron 184.0000031 magnetization augmentation part 6.1483426 magnetization Broyden mixing: rms(total) = 0.16902E-03 rms(broyden)= 0.16865E-03 rms(prec ) = 0.18805E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6762 8.6370 5.9274 3.4286 2.3848 2.3848 1.7155 1.2833 1.2833 1.3485 1.3485 1.2395 1.2395 0.9495 0.9495 0.9991 0.9991 0.3225 0.4433 0.5854 0.5854 0.8440 0.8440 0.8242 0.7315 0.6062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20351.02692029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18497605 PAW double counting = 18924.29031255 -18779.82621535 entropy T*S EENTRO = 0.04946764 eigenvalues EBANDS = -2133.63351292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50829625 eV energy without entropy = -383.55776389 energy(sigma->0) = -383.52478547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1985873E-04 (-0.6888383E-07) number of electron 184.0000031 magnetization augmentation part 6.1483395 magnetization Broyden mixing: rms(total) = 0.13438E-03 rms(broyden)= 0.13415E-03 rms(prec ) = 0.15310E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7172 8.6969 6.3022 3.8220 2.5330 2.5330 1.8162 1.8162 1.3740 1.3740 1.1497 1.1497 1.1820 1.1139 1.1139 0.9519 0.9519 0.9441 0.9441 0.3225 0.4433 0.5854 0.5854 0.8083 0.8083 0.6064 0.7181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20351.03149425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18503929 PAW double counting = 18924.39741188 -18779.93331406 entropy T*S EENTRO = 0.04947602 eigenvalues EBANDS = -2133.62903109 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50831611 eV energy without entropy = -383.55779213 energy(sigma->0) = -383.52480812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.1950973E-04 (-0.7066977E-07) number of electron 184.0000031 magnetization augmentation part 6.1483352 magnetization Broyden mixing: rms(total) = 0.68883E-04 rms(broyden)= 0.68776E-04 rms(prec ) = 0.79952E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7379 8.8226 6.5740 4.2746 2.5522 2.5522 1.7900 1.7900 1.5537 1.5537 1.1282 1.1282 1.1856 1.1856 0.9486 0.9486 1.0120 1.0120 0.3225 1.0269 0.4433 0.5854 0.5854 0.8701 0.8701 0.8726 0.6063 0.7278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20351.03565676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18507260 PAW double counting = 18924.47461228 -18780.01051923 entropy T*S EENTRO = 0.04947612 eigenvalues EBANDS = -2133.62491671 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50833562 eV energy without entropy = -383.55781174 energy(sigma->0) = -383.52482766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8147210E-05 (-0.3035726E-07) number of electron 184.0000031 magnetization augmentation part 6.1483352 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.21189049 -Hartree energ DENC = -20351.03822308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18502015 PAW double counting = 18924.45532920 -18779.99122401 entropy T*S EENTRO = 0.04947076 eigenvalues EBANDS = -2133.62231287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50834377 eV energy without entropy = -383.55781453 energy(sigma->0) = -383.52483402 -------------------------------------------------------------------------------------------------------- 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 -57.5885 2 -57.4221 3 -57.9701 4 -57.6506 5 -57.5690 6 -58.0255 7 -93.0689 8 -93.5252 9 -93.0570 10 -92.7910 11 -92.7790 12 -93.1762 13 -93.5794 14 -93.1356 15 -92.8352 16 -92.8030 17 -79.3687 18 -79.7130 19 -80.4338 20 -80.2506 21 -79.5030 22 -79.8084 23 -80.4961 24 -80.3036 25 -71.9839 26 -72.2310 27 -72.2561 28 -71.9491 29 -72.1658 30 -72.3284 31 -41.7079 32 -41.6143 33 -43.4138 34 -41.2195 35 -41.1726 36 -41.2803 37 -41.7670 38 -41.8006 39 -41.7361 40 -44.7553 41 -44.6908 42 -39.7690 43 -39.7491 44 -39.7019 45 -39.7777 46 -39.7165 47 -39.8112 48 -42.9271 49 -42.9410 50 -42.9181 51 -42.9747 52 -41.7672 53 -41.6816 54 -43.5396 55 -41.3830 56 -41.3203 57 -41.4609 58 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-5.9001 2.00001 89 -5.4014 2.05841 90 -5.3863 2.04346 91 -5.3562 1.98969 92 -5.3292 1.90843 93 -0.8343 -0.00000 94 -0.7667 -0.00000 95 -0.3741 -0.00000 96 -0.3366 -0.00000 97 -0.2049 -0.00000 98 -0.1085 -0.00000 99 -0.0583 -0.00000 100 -0.0378 -0.00000 101 0.1430 0.00000 102 0.2418 0.00000 103 0.2851 0.00000 104 0.3364 0.00000 105 0.3766 0.00000 106 0.4070 0.00000 107 0.5142 0.00000 108 0.5235 0.00000 109 0.5458 0.00000 110 0.6037 0.00000 111 0.6381 0.00000 112 0.6618 0.00000 113 0.6750 0.00000 114 0.7006 0.00000 115 0.7516 0.00000 116 0.7662 0.00000 117 0.8007 0.00000 118 0.8177 0.00000 119 0.8319 0.00000 120 0.8465 0.00000 121 0.9064 0.00000 122 0.9206 0.00000 123 0.9233 0.00000 124 1.0394 0.00000 125 1.0508 0.00000 126 1.0824 0.00000 127 1.0976 0.00000 128 1.1121 0.00000 129 1.1471 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005 0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003 0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642 total augmentation occupancy for first ion, spin component: 1 7.250 -3.072 0.101 0.203 -0.035 0.015 0.032 -0.006 -3.072 1.329 -0.076 -0.160 0.034 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.006 0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002 -0.035 0.034 -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 0.006 -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 5045.46890 3707.52939 5241.20072 606.85662 -453.77374 1364.89167 Hartree 7036.83688 5837.08707 7477.11662 508.44027 -380.70386 1321.86119 E(xc) -723.83828 -724.07443 -723.88878 0.28534 -0.29525 -0.08436 Local -14074.13902-11533.62755-14685.30010 -1107.25766 812.73796 -2688.87143 n-local -65.34112 -63.01001 -64.63859 -0.14595 -0.34672 -1.63030 augment 10.97267 10.21103 10.06908 -0.35803 1.47124 -0.03144 Kinetic 2746.18096 2742.16699 2721.53895 -7.69625 20.84159 3.57054 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.0962660 -10.9547779 -11.1393580 0.1243300 -0.0687759 -0.2941258 in kB -1.9753540 -1.9501663 -1.9830252 0.0221332 -0.0122435 -0.0523602 external PRESSURE = -1.9695152 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.949E+02 -.310E+02 -.107E+03 -.938E+02 0.296E+02 0.103E+03 -.112E+01 0.136E+01 0.330E+01 -.184E-04 -.353E-04 0.556E-04 0.536E+02 0.182E+03 0.275E+02 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-.102E-05 -.275E+02 -.580E+02 -.548E+02 0.288E+02 0.648E+02 0.565E+02 -.131E+01 -.687E+01 -.167E+01 -.344E-04 -.160E-03 -.525E-04 -.751E+02 0.571E+02 -.447E+02 0.808E+02 -.613E+02 0.461E+02 -.567E+01 0.416E+01 -.148E+01 -.133E-03 0.957E-04 -.621E-04 -.699E+02 0.115E+02 0.647E+02 0.751E+02 -.993E+01 -.695E+02 -.516E+01 -.153E+01 0.478E+01 -.596E-05 0.255E-04 0.380E-04 -.347E+02 0.830E+02 -.331E+02 0.367E+02 -.883E+02 0.374E+02 -.195E+01 0.538E+01 -.431E+01 -.518E-05 0.520E-04 0.137E-04 ----------------------------------------------------------------------------------------------- 0.393E+02 -.591E+02 -.326E+02 0.249E-12 -.213E-12 -.298E-12 -.394E+02 0.590E+02 0.327E+02 0.523E-03 -.267E-02 0.287E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15190 10.57487 4.64744 0.009821 -0.002946 -0.005022 7.71159 7.97197 3.91517 0.002865 -0.013738 0.005443 3.80533 9.14935 3.16646 0.001969 0.002878 0.001759 19.65280 12.74124 7.54205 0.007362 0.023906 0.005894 16.75599 11.58829 7.56177 0.007016 0.003631 -0.003069 18.15499 15.48475 7.54111 -0.002850 -0.003581 -0.001530 7.76998 9.83547 4.02167 0.008894 -0.008906 -0.020685 4.75098 10.74422 3.43281 -0.000379 -0.006809 0.005514 10.51586 10.81954 5.16169 -0.034614 -0.034463 -0.006516 13.18894 9.52825 5.17168 0.018144 -0.002565 0.012768 10.94679 8.47728 7.02805 -0.014214 -0.017535 -0.013354 18.46814 11.46509 6.82427 0.012593 -0.006335 0.007649 19.58249 14.47505 6.87052 -0.026822 -0.010547 -0.026800 19.37671 8.41307 6.76909 0.069029 0.022149 0.051477 17.43373 6.38281 5.71283 -0.043024 0.096123 0.046442 17.27484 7.30182 8.63029 0.122802 0.048513 0.305151 8.14832 10.49657 2.55406 0.002958 -0.004878 -0.001935 8.97109 10.23944 5.08439 0.013523 0.009916 0.006115 5.48605 11.25929 2.01848 -0.006893 0.004274 -0.014088 3.69162 11.96749 3.83694 -0.008731 0.000013 0.007089 18.39866 11.63156 5.17965 -0.014601 -0.005967 0.005661 19.06070 9.97055 7.18841 -0.004738 0.011809 -0.011742 19.45255 14.25985 5.21230 0.005266 0.011832 0.012336 21.00994 15.30314 7.10421 0.014240 -0.008133 -0.018001 11.55765 9.56091 5.78542 -0.012143 -0.000999 0.014511 10.07126 9.23161 8.30876 0.010598 0.004315 0.009658 13.84843 11.12182 5.26491 0.017019 0.014997 -0.026870 18.01902 7.37045 7.04519 -0.011807 -0.071079 -0.196538 18.33592 7.67864 9.94315 -0.140816 -0.025916 -0.140076 18.48085 5.13147 5.15353 0.024983 -0.058562 0.000618 5.80468 10.00198 5.52426 -0.005942 0.000759 0.007244 6.38849 11.59102 5.00977 -0.002164 0.009907 0.000659 7.38323 10.89895 2.09183 -0.001068 -0.000449 -0.001412 7.55717 7.51102 4.90208 -0.005049 -0.004086 0.009138 8.66305 7.59013 3.51404 -0.003344 0.006673 0.001289 6.90870 7.62906 3.24499 -0.005595 0.004899 -0.003696 3.01009 9.27392 2.41544 -0.000150 -0.000990 0.000420 3.33933 8.79486 4.09950 -0.002991 0.000429 -0.004455 4.47817 8.35359 2.81218 -0.006322 0.001436 0.001312 4.93177 11.72256 1.37060 -0.000948 -0.001467 0.003694 2.84011 11.71964 4.22790 0.003347 -0.000549 0.000602 11.00599 11.21807 3.81405 0.011937 0.011013 -0.016553 10.48061 11.99488 6.07652 0.001431 0.023914 0.020132 13.90995 8.48116 5.96110 -0.000830 -0.007569 -0.003054 13.25326 9.18247 3.72146 -0.003383 -0.010268 -0.024841 10.00168 7.49353 6.42380 0.013176 0.009496 0.001197 12.12986 7.79101 7.61702 0.006404 0.002033 0.000356 9.12327 9.56203 8.14463 -0.015985 -0.002853 -0.010413 10.55089 9.84040 8.96827 0.000085 0.002912 0.003644 14.53530 11.42246 4.57648 -0.004292 -0.011526 -0.010210 14.02356 11.56716 6.16226 -0.012147 0.002543 0.020631 19.52952 12.77302 8.63841 0.001412 -0.002841 -0.001290 20.67525 12.36737 7.35567 0.007610 -0.000665 -0.004553 18.76901 12.47805 4.85173 0.000225 0.003560 0.001003 16.75960 11.38979 8.64347 -0.000192 0.001575 0.019318 16.09560 10.84898 7.08408 0.000527 -0.011795 0.006423 16.32255 12.58709 7.39749 -0.000281 0.001161 0.002927 18.13209 16.49299 7.09940 0.002209 0.000726 0.002692 18.21630 15.59493 8.63528 -0.000787 0.005402 -0.000712 17.19297 15.00136 7.31275 0.003485 0.003154 0.003308 19.69428 15.00787 4.64309 -0.001404 -0.010465 0.007389 21.02117 16.00315 7.77364 -0.000184 0.019983 0.016854 19.72395 8.31191 5.31844 -0.008436 -0.003354 -0.003778 20.55363 8.00561 7.59237 -0.015986 0.006611 -0.017900 16.17841 5.74613 6.20664 0.011256 0.006316 0.001322 17.18612 7.24255 4.52010 0.009534 -0.006897 0.018422 16.16186 8.29038 8.73342 -0.021371 0.000746 -0.006800 16.76234 5.91372 8.81550 -0.004996 -0.011143 -0.013010 18.53107 8.65126 10.16772 0.002512 -0.014830 -0.005705 19.14541 7.09587 10.14075 0.014546 0.001399 -0.000172 19.21938 5.35245 4.49061 0.014555 0.005918 -0.023374 18.76753 4.37581 5.77207 -0.007852 -0.002213 -0.009906 ----------------------------------------------------------------------------------- total drift: -0.013924 -0.017199 0.026863 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5083437683 eV energy without entropy= -383.5578145277 energy(sigma->0) = -383.52483402 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.192 4 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.266 1.905 10 0.679 0.984 0.239 1.902 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 1.948 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.895 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 2.953 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 2.952 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.964 2.236 0.014 3.213 28 0.975 2.197 0.006 3.178 29 0.961 2.237 0.014 3.212 30 0.964 2.234 0.014 3.212 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 0.152 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 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 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 0.166 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 91.90 total amount of memory used by VASP MPI-rank0 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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): 732.406 User time (sec): 657.717 System time (sec): 74.689 Elapsed time (sec): 733.586 Maximum memory used (kb): 1305124. Average memory used (kb): N/A Minor page faults: 390115 Major page faults: 0 Voluntary context switches: 12171