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 03:47:20 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.369 0.577 0.412- 31 1.10 32 1.10 8 1.85 7 1.87 2 0.365 0.465 0.557- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.458 0.501 0.393- 37 1.09 39 1.10 38 1.10 8 1.87 4 0.624 0.617 0.351- 52 1.10 53 1.10 13 1.87 12 1.88 5 0.590 0.522 0.504- 55 1.10 57 1.10 56 1.10 12 1.86 6 0.634 0.722 0.505- 59 1.10 58 1.10 60 1.10 13 1.87 7 0.346 0.550 0.523- 18 1.65 17 1.66 1 1.87 2 1.87 8 0.431 0.585 0.408- 20 1.66 19 1.69 1 1.85 3 1.87 9 0.241 0.553 0.557- 43 1.49 42 1.49 18 1.63 25 1.74 10 0.199 0.466 0.698- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.222 0.407 0.515- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.581 0.555 0.389- 22 1.64 21 1.66 5 1.86 4 1.88 13 0.617 0.705 0.388- 24 1.66 23 1.68 4 1.87 6 1.87 14 0.572 0.430 0.250- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.541 0.295 0.315- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.639 0.326 0.317- 67 1.49 68 1.49 29 1.72 28 1.75 17 0.360 0.607 0.599- 33 0.98 7 1.66 18 0.291 0.548 0.516- 9 1.63 7 1.65 19 0.444 0.620 0.506- 40 0.97 8 1.69 20 0.442 0.637 0.325- 41 0.97 8 1.66 21 0.534 0.599 0.384- 54 0.99 12 1.66 22 0.578 0.491 0.321- 12 1.64 14 1.64 23 0.562 0.722 0.376- 61 0.97 13 1.68 24 0.644 0.755 0.317- 62 0.97 13 1.66 25 0.222 0.475 0.591- 9 1.74 10 1.75 11 1.76 26 0.216 0.428 0.405- 48 1.02 49 1.02 11 1.72 27 0.149 0.505 0.718- 50 1.02 51 1.02 10 1.73 28 0.585 0.351 0.292- 14 1.73 16 1.75 15 1.76 29 0.680 0.372 0.266- 70 1.02 69 1.02 16 1.72 30 0.517 0.251 0.228- 72 1.02 71 1.02 15 1.72 31 0.359 0.541 0.360- 1 1.10 32 0.354 0.625 0.395- 1 1.10 33 0.390 0.625 0.588- 17 0.98 34 0.357 0.426 0.508- 2 1.10 35 0.350 0.451 0.621- 2 1.10 36 0.402 0.464 0.567- 2 1.10 37 0.494 0.508 0.391- 3 1.09 38 0.447 0.477 0.330- 3 1.10 39 0.450 0.466 0.447- 3 1.10 40 0.475 0.633 0.512- 19 0.97 41 0.473 0.636 0.306- 20 0.97 42 0.240 0.597 0.637- 9 1.49 43 0.212 0.581 0.485- 9 1.49 44 0.193 0.393 0.712- 10 1.49 45 0.231 0.496 0.764- 10 1.49 46 0.265 0.370 0.521- 11 1.49 47 0.184 0.363 0.542- 11 1.49 48 0.243 0.443 0.369- 26 1.02 49 0.188 0.452 0.383- 26 1.02 50 0.148 0.555 0.733- 27 1.02 51 0.121 0.492 0.685- 27 1.02 52 0.658 0.600 0.367- 4 1.10 53 0.622 0.617 0.278- 4 1.10 54 0.540 0.648 0.380- 21 0.99 55 0.621 0.494 0.509- 5 1.10 56 0.563 0.487 0.522- 5 1.10 57 0.590 0.562 0.554- 5 1.10 58 0.628 0.775 0.524- 6 1.10 59 0.669 0.710 0.515- 6 1.10 60 0.614 0.691 0.553- 6 1.10 61 0.550 0.767 0.373- 23 0.97 62 0.661 0.791 0.343- 24 0.97 63 0.525 0.427 0.221- 14 1.49 64 0.601 0.445 0.172- 14 1.49 65 0.561 0.244 0.376- 15 1.49 66 0.504 0.332 0.358- 15 1.49 67 0.649 0.331 0.415- 16 1.49 68 0.643 0.254 0.289- 16 1.49 69 0.694 0.412 0.296- 29 1.02 70 0.683 0.375 0.198- 29 1.02 71 0.495 0.274 0.187- 30 1.02 72 0.535 0.216 0.195- 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) 0.369027550 0.576738850 0.411992320 0.365382560 0.464666320 0.557109410 0.457680320 0.501360140 0.392963780 0.623884850 0.616614510 0.351170920 0.589567510 0.521917910 0.503617960 0.633705170 0.721758390 0.505476670 0.346211790 0.549979130 0.522615290 0.430503730 0.585040310 0.407735490 0.241006800 0.552932250 0.556710350 0.199204040 0.466453280 0.698072160 0.222109580 0.407114730 0.515498440 0.580510190 0.555377600 0.389208230 0.617036220 0.705257900 0.387512650 0.572209440 0.429798850 0.249685620 0.541018680 0.294681470 0.315261490 0.639138730 0.325512160 0.317012220 0.359776760 0.606590490 0.598790060 0.291379590 0.548408840 0.515565440 0.444038320 0.620224790 0.506311900 0.442424780 0.637088260 0.324538370 0.533519640 0.599453370 0.384444750 0.578343930 0.491301080 0.321165210 0.562320980 0.721639250 0.376414190 0.643702090 0.755289710 0.317194120 0.221612030 0.474816620 0.590683520 0.216040090 0.428213990 0.405040400 0.148741880 0.505343940 0.718433810 0.584612230 0.351389730 0.292436340 0.680200430 0.371588040 0.265772130 0.517251790 0.251419040 0.228104990 0.359376000 0.540850500 0.359518220 0.353809160 0.625336720 0.394713950 0.389639660 0.624880140 0.588428470 0.356788210 0.426097410 0.507690850 0.349666980 0.450782510 0.620751620 0.401683180 0.463541960 0.567205460 0.493848650 0.507506140 0.390665250 0.447257470 0.477141660 0.330450520 0.449571600 0.466215060 0.446887540 0.474979080 0.633451580 0.512381580 0.473382530 0.635610900 0.306168440 0.239511540 0.597188280 0.636948350 0.212228480 0.581040770 0.484906810 0.192579650 0.393389490 0.712423390 0.230753860 0.495668890 0.764145810 0.265366030 0.370420250 0.521397130 0.184475960 0.362586080 0.542170490 0.243058300 0.442954320 0.369148550 0.188086770 0.451804090 0.383030850 0.147955090 0.554975040 0.733246710 0.120744190 0.491552590 0.684806840 0.657946010 0.600130920 0.367377690 0.621935690 0.617072310 0.277710060 0.539766080 0.648183610 0.379885660 0.621158380 0.494419010 0.508639450 0.562792300 0.487039540 0.521969500 0.590064380 0.562045150 0.553641160 0.628156070 0.774500960 0.523585540 0.669209700 0.710206860 0.515280860 0.614405650 0.691001590 0.552653070 0.550308910 0.766614180 0.373026100 0.661395670 0.791010530 0.342780040 0.524678630 0.427185460 0.220741190 0.601321150 0.444954370 0.171781370 0.560893420 0.243794770 0.376421620 0.504130630 0.332445800 0.358483020 0.648541200 0.331454330 0.414509440 0.643022440 0.254068700 0.288806600 0.693661180 0.412260690 0.296178810 0.683218990 0.374537970 0.198422710 0.494812810 0.274275110 0.187494440 0.534578960 0.215769050 0.194538220 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) 0.36902755 0.57673885 0.41199232 0.36538256 0.46466632 0.55710941 0.45768032 0.50136014 0.39296378 0.62388485 0.61661451 0.35117092 0.58956751 0.52191791 0.50361796 0.63370517 0.72175839 0.50547667 0.34621179 0.54997913 0.52261529 0.43050373 0.58504031 0.40773549 0.24100680 0.55293225 0.55671035 0.19920404 0.46645328 0.69807216 0.22210958 0.40711473 0.51549844 0.58051019 0.55537760 0.38920823 0.61703622 0.70525790 0.38751265 0.57220944 0.42979885 0.24968562 0.54101868 0.29468147 0.31526149 0.63913873 0.32551216 0.31701222 0.35977676 0.60659049 0.59879006 0.29137959 0.54840884 0.51556544 0.44403832 0.62022479 0.50631190 0.44242478 0.63708826 0.32453837 0.53351964 0.59945337 0.38444475 0.57834393 0.49130108 0.32116521 0.56232098 0.72163925 0.37641419 0.64370209 0.75528971 0.31719412 0.22161203 0.47481662 0.59068352 0.21604009 0.42821399 0.40504040 0.14874188 0.50534394 0.71843381 0.58461223 0.35138973 0.29243634 0.68020043 0.37158804 0.26577213 0.51725179 0.25141904 0.22810499 0.35937600 0.54085050 0.35951822 0.35380916 0.62533672 0.39471395 0.38963966 0.62488014 0.58842847 0.35678821 0.42609741 0.50769085 0.34966698 0.45078251 0.62075162 0.40168318 0.46354196 0.56720546 0.49384865 0.50750614 0.39066525 0.44725747 0.47714166 0.33045052 0.44957160 0.46621506 0.44688754 0.47497908 0.63345158 0.51238158 0.47338253 0.63561090 0.30616844 0.23951154 0.59718828 0.63694835 0.21222848 0.58104077 0.48490681 0.19257965 0.39338949 0.71242339 0.23075386 0.49566889 0.76414581 0.26536603 0.37042025 0.52139713 0.18447596 0.36258608 0.54217049 0.24305830 0.44295432 0.36914855 0.18808677 0.45180409 0.38303085 0.14795509 0.55497504 0.73324671 0.12074419 0.49155259 0.68480684 0.65794601 0.60013092 0.36737769 0.62193569 0.61707231 0.27771006 0.53976608 0.64818361 0.37988566 0.62115838 0.49441901 0.50863945 0.56279230 0.48703954 0.52196950 0.59006438 0.56204515 0.55364116 0.62815607 0.77450096 0.52358554 0.66920970 0.71020686 0.51528086 0.61440565 0.69100159 0.55265307 0.55030891 0.76661418 0.37302610 0.66139567 0.79101053 0.34278004 0.52467863 0.42718546 0.22074119 0.60132115 0.44495437 0.17178137 0.56089342 0.24379477 0.37642162 0.50413063 0.33244580 0.35848302 0.64854120 0.33145433 0.41450944 0.64302244 0.25406870 0.28880660 0.69366118 0.41226069 0.29617881 0.68321899 0.37453797 0.19842271 0.49481281 0.27427511 0.18749444 0.53457896 0.21576905 0.19453822 position of ions in cartesian coordinates (Angst): 11.07082650 11.53477700 6.17988480 10.96147680 9.29332640 8.35664115 13.73040960 10.02720280 5.89445670 18.71654550 12.33229020 5.26756380 17.68702530 10.43835820 7.55426940 19.01115510 14.43516780 7.58215005 10.38635370 10.99958260 7.83922935 12.91511190 11.70080620 6.11603235 7.23020400 11.05864500 8.35065525 5.97612120 9.32906560 10.47108240 6.66328740 8.14229460 7.73247660 17.41530570 11.10755200 5.83812345 18.51108660 14.10515800 5.81268975 17.16628320 8.59597700 3.74528430 16.23056040 5.89362940 4.72892235 19.17416190 6.51024320 4.75518330 10.79330280 12.13180980 8.98185090 8.74138770 10.96817680 7.73348160 13.32114960 12.40449580 7.59467850 13.27274340 12.74176520 4.86807555 16.00558920 11.98906740 5.76667125 17.35031790 9.82602160 4.81747815 16.86962940 14.43278500 5.64621285 19.31106270 15.10579420 4.75791180 6.64836090 9.49633240 8.86025280 6.48120270 8.56427980 6.07560600 4.46225640 10.10687880 10.77650715 17.53836690 7.02779460 4.38654510 20.40601290 7.43176080 3.98658195 15.51755370 5.02838080 3.42157485 10.78128000 10.81701000 5.39277330 10.61427480 12.50673440 5.92070925 11.68918980 12.49760280 8.82642705 10.70364630 8.52194820 7.61536275 10.49000940 9.01565020 9.31127430 12.05049540 9.27083920 8.50808190 14.81545950 10.15012280 5.85997875 13.41772410 9.54283320 4.95675780 13.48714800 9.32430120 6.70331310 14.24937240 12.66903160 7.68572370 14.20147590 12.71221800 4.59252660 7.18534620 11.94376560 9.55422525 6.36685440 11.62081540 7.27360215 5.77738950 7.86778980 10.68635085 6.92261580 9.91337780 11.46218715 7.96098090 7.40840500 7.82095695 5.53427880 7.25172160 8.13255735 7.29174900 8.85908640 5.53722825 5.64260310 9.03608180 5.74546275 4.43865270 11.09950080 10.99870065 3.62232570 9.83105180 10.27210260 19.73838030 12.00261840 5.51066535 18.65807070 12.34144620 4.16565090 16.19298240 12.96367220 5.69828490 18.63475140 9.88838020 7.62959175 16.88376900 9.74079080 7.82954250 17.70193140 11.24090300 8.30461740 18.84468210 15.49001920 7.85378310 20.07629100 14.20413720 7.72921290 18.43216950 13.82003180 8.28979605 16.50926730 15.33228360 5.59539150 19.84187010 15.82021060 5.14170060 15.74035890 8.54370920 3.31111785 18.03963450 8.89908740 2.57672055 16.82680260 4.87589540 5.64632430 15.12391890 6.64891600 5.37724530 19.45623600 6.62908660 6.21764160 19.29067320 5.08137400 4.33209900 20.80983540 8.24521380 4.44268215 20.49656970 7.49075940 2.97634065 14.84438430 5.48550220 2.81241660 16.03736880 4.31538100 2.91807330 -------------------------------------------------------------------------------------------------------- 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 1508459. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7981. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 4250 (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 : 306 total energy-change (2. order) : 0.1630240E+04 (-0.4227754E+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 = 16468.93468788 -Hartree energ DENC = -21983.48013040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40186557 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02161544 eigenvalues EBANDS = -925.48835643 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1630.23963425 eV energy without entropy = 1630.21801881 energy(sigma->0) = 1630.23242910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1326808E+04 (-0.1248304E+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 = 16468.93468788 -Hartree energ DENC = -21983.48013040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40186557 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.06984300 eigenvalues EBANDS = -2252.20465795 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 303.43187429 eV energy without entropy = 303.50171729 energy(sigma->0) = 303.45515529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6587661E+03 (-0.6517549E+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 = 16468.93468788 -Hartree energ DENC = -21983.48013040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40186557 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02013498 eigenvalues EBANDS = -2911.06068769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.33417748 eV energy without entropy = -355.35431246 energy(sigma->0) = -355.34088914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7770240E+02 (-0.7741910E+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 = 16468.93468788 -Hartree energ DENC = -21983.48013040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40186557 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03330912 eigenvalues EBANDS = -2988.77626293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.03657858 eV energy without entropy = -433.06988770 energy(sigma->0) = -433.04768162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1764370E+01 (-0.1761131E+01) number of electron 183.9999988 magnetization augmentation part 8.2919332 magnetization Broyden mixing: rms(total) = 0.42608E+01 rms(broyden)= 0.42583E+01 rms(prec ) = 0.44201E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -21983.48013040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40186557 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03359637 eigenvalues EBANDS = -2990.54092064 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.80094903 eV energy without entropy = -434.83454540 energy(sigma->0) = -434.81214782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4582023E+02 (-0.1478841E+02) number of electron 183.9999991 magnetization augmentation part 6.4162305 magnetization Broyden mixing: rms(total) = 0.20789E+01 rms(broyden)= 0.20781E+01 rms(prec ) = 0.21168E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1557 1.1557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22408.29884837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.62543707 PAW double counting = 10134.37058644 -9988.88545634 entropy T*S EENTRO = 0.04267470 eigenvalues EBANDS = -2540.01150631 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.98071933 eV energy without entropy = -389.02339403 energy(sigma->0) = -388.99494423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3499171E+01 (-0.1253020E+01) number of electron 183.9999990 magnetization augmentation part 6.1178486 magnetization Broyden mixing: rms(total) = 0.10353E+01 rms(broyden)= 0.10351E+01 rms(prec ) = 0.10602E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 1.2939 1.2939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22550.16793421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.86860352 PAW double counting = 15078.95778140 -14934.23078781 entropy T*S EENTRO = 0.04664139 eigenvalues EBANDS = -2402.13224654 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.48154876 eV energy without entropy = -385.52819016 energy(sigma->0) = -385.49709590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1429672E+01 (-0.2072198E+00) number of electron 183.9999991 magnetization augmentation part 6.2160382 magnetization Broyden mixing: rms(total) = 0.41856E+00 rms(broyden)= 0.41850E+00 rms(prec ) = 0.43747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4881 2.3006 1.0819 1.0819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22622.25736694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.82221284 PAW double counting = 17307.29662622 -17162.78730640 entropy T*S EENTRO = 0.03357743 eigenvalues EBANDS = -2332.33601312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.05187650 eV energy without entropy = -384.08545392 energy(sigma->0) = -384.06306897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5534972E+00 (-0.8893548E-01) number of electron 183.9999990 magnetization augmentation part 6.1847912 magnetization Broyden mixing: rms(total) = 0.13162E+00 rms(broyden)= 0.13128E+00 rms(prec ) = 0.15140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3038 2.3148 1.0669 1.0669 0.7666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22706.91455465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08820788 PAW double counting = 19003.19774179 -18859.00639282 entropy T*S EENTRO = 0.04126146 eigenvalues EBANDS = -2251.08103645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49837931 eV energy without entropy = -383.53964077 energy(sigma->0) = -383.51213313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.5139316E-01 (-0.4674852E-01) number of electron 183.9999990 magnetization augmentation part 6.1755194 magnetization Broyden mixing: rms(total) = 0.82987E-01 rms(broyden)= 0.82647E-01 rms(prec ) = 0.99704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2492 2.2656 1.4010 1.0289 1.0289 0.5217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22721.09918539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.44551040 PAW double counting = 19045.02435234 -18900.80319200 entropy T*S EENTRO = 0.03857543 eigenvalues EBANDS = -2237.22944041 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44698616 eV energy without entropy = -383.48556158 energy(sigma->0) = -383.45984463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.3223459E-01 (-0.2523309E-02) number of electron 183.9999990 magnetization augmentation part 6.1741902 magnetization Broyden mixing: rms(total) = 0.63812E-01 rms(broyden)= 0.63772E-01 rms(prec ) = 0.79447E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2457 2.2496 1.4212 1.1202 1.1202 0.9306 0.6324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22736.10251021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70608088 PAW double counting = 19038.62106138 -18894.33988612 entropy T*S EENTRO = 0.04104569 eigenvalues EBANDS = -2222.51693667 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41475157 eV energy without entropy = -383.45579726 energy(sigma->0) = -383.42843347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.1749553E-01 (-0.1274952E-01) number of electron 183.9999990 magnetization augmentation part 6.1727513 magnetization Broyden mixing: rms(total) = 0.47521E-01 rms(broyden)= 0.47422E-01 rms(prec ) = 0.60863E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2681 2.2795 2.2795 1.1226 1.1226 0.8538 0.6095 0.6095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22750.23132432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96129195 PAW double counting = 19036.24285604 -18891.92734447 entropy T*S EENTRO = 0.03808595 eigenvalues EBANDS = -2208.65721467 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39725604 eV energy without entropy = -383.43534199 energy(sigma->0) = -383.40995136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1618742E-01 (-0.1646595E-02) number of electron 183.9999990 magnetization augmentation part 6.1718592 magnetization Broyden mixing: rms(total) = 0.41702E-01 rms(broyden)= 0.41687E-01 rms(prec ) = 0.51490E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2914 2.5622 2.5622 1.0893 1.0893 0.9057 0.6386 0.7420 0.7420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22767.91494705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23886232 PAW double counting = 19016.07737120 -18871.71011862 entropy T*S EENTRO = 0.04141081 eigenvalues EBANDS = -2191.29004076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38106863 eV energy without entropy = -383.42247944 energy(sigma->0) = -383.39487223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5766205E-02 (-0.2567598E-02) number of electron 183.9999990 magnetization augmentation part 6.1689956 magnetization Broyden mixing: rms(total) = 0.19360E-01 rms(broyden)= 0.19260E-01 rms(prec ) = 0.28443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3044 2.8022 2.6947 1.1522 1.1522 0.9567 0.7726 0.7137 0.7477 0.7477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22779.70822506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41707652 PAW double counting = 19007.94112656 -18863.55478350 entropy T*S EENTRO = 0.04381175 eigenvalues EBANDS = -2179.69070217 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37530242 eV energy without entropy = -383.41911417 energy(sigma->0) = -383.38990634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.7192856E-02 (-0.1393632E-02) number of electron 183.9999990 magnetization augmentation part 6.1691116 magnetization Broyden mixing: rms(total) = 0.25101E-01 rms(broyden)= 0.25016E-01 rms(prec ) = 0.30995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3288 3.4542 2.4966 1.3100 1.1735 1.1735 0.9006 0.7218 0.7218 0.6679 0.6679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22790.86256516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53310625 PAW double counting = 18986.78161376 -18842.37920918 entropy T*S EENTRO = 0.04863596 eigenvalues EBANDS = -2168.68047038 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38249528 eV energy without entropy = -383.43113124 energy(sigma->0) = -383.39870726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.5790828E-02 (-0.1526657E-02) number of electron 183.9999990 magnetization augmentation part 6.1673512 magnetization Broyden mixing: rms(total) = 0.20249E-01 rms(broyden)= 0.20122E-01 rms(prec ) = 0.24403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2921 3.6142 2.4750 1.4985 1.1471 1.1471 0.9261 0.9261 0.7273 0.7273 0.6106 0.4134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22799.26303055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61927401 PAW double counting = 18977.50658685 -18833.10064826 entropy T*S EENTRO = 0.05064966 eigenvalues EBANDS = -2160.37751128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38828610 eV energy without entropy = -383.43893576 energy(sigma->0) = -383.40516932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.4897761E-02 (-0.6761959E-03) number of electron 183.9999990 magnetization augmentation part 6.1675257 magnetization Broyden mixing: rms(total) = 0.12754E-01 rms(broyden)= 0.12682E-01 rms(prec ) = 0.16666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2236 3.6040 2.4789 1.4921 1.1603 1.1603 0.9025 0.9025 0.7374 0.7374 0.6652 0.4212 0.4212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22802.90421060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63815592 PAW double counting = 18975.63467650 -18831.22766953 entropy T*S EENTRO = 0.05466564 eigenvalues EBANDS = -2156.76519527 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39318386 eV energy without entropy = -383.44784950 energy(sigma->0) = -383.41140574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.4731850E-02 (-0.2788466E-03) number of electron 183.9999990 magnetization augmentation part 6.1676703 magnetization Broyden mixing: rms(total) = 0.10252E-01 rms(broyden)= 0.10244E-01 rms(prec ) = 0.13808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3727 3.9395 2.4457 1.9760 1.9760 1.1240 1.1240 0.9749 0.9119 0.9119 0.7102 0.7102 0.5206 0.5206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22805.24479765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64365330 PAW double counting = 18976.48930244 -18832.08323798 entropy T*S EENTRO = 0.05621825 eigenvalues EBANDS = -2154.43544755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39791571 eV energy without entropy = -383.45413396 energy(sigma->0) = -383.41665513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1250438E-01 (-0.2495828E-02) number of electron 183.9999990 magnetization augmentation part 6.1662655 magnetization Broyden mixing: rms(total) = 0.30846E-01 rms(broyden)= 0.30765E-01 rms(prec ) = 0.33757E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2610 4.0005 2.4588 1.7734 1.7734 1.0894 1.0894 0.8085 0.8085 0.6641 0.6641 0.8649 0.7010 0.4791 0.4791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22810.95616937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65841053 PAW double counting = 18981.95614860 -18837.54743283 entropy T*S EENTRO = 0.05655868 eigenvalues EBANDS = -2148.75432918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41042010 eV energy without entropy = -383.46697877 energy(sigma->0) = -383.42927299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1917644E-02 (-0.6269824E-03) number of electron 183.9999990 magnetization augmentation part 6.1665122 magnetization Broyden mixing: rms(total) = 0.16741E-01 rms(broyden)= 0.16728E-01 rms(prec ) = 0.18206E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2274 4.0942 2.4795 1.8364 1.8364 1.0878 1.0878 0.7409 0.7409 0.8915 0.7721 0.7721 0.6331 0.4892 0.4892 0.4593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22810.96795964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66126476 PAW double counting = 18979.11536198 -18834.70659449 entropy T*S EENTRO = 0.05657717 eigenvalues EBANDS = -2148.74354571 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40850245 eV energy without entropy = -383.46507962 energy(sigma->0) = -383.42736151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1350788E-02 (-0.1835089E-03) number of electron 183.9999990 magnetization augmentation part 6.1671592 magnetization Broyden mixing: rms(total) = 0.77728E-02 rms(broyden)= 0.77410E-02 rms(prec ) = 0.89342E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 5.4967 2.7062 2.4972 1.4330 0.8694 0.8694 1.1151 1.1151 0.8534 0.8534 0.7444 0.7444 0.6361 0.6361 0.5204 0.5204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22811.49216638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66041546 PAW double counting = 18976.53789350 -18832.12744301 entropy T*S EENTRO = 0.05681353 eigenvalues EBANDS = -2148.22175982 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40985324 eV energy without entropy = -383.46666677 energy(sigma->0) = -383.42879108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5616603E-02 (-0.6812962E-04) number of electron 183.9999990 magnetization augmentation part 6.1667719 magnetization Broyden mixing: rms(total) = 0.66989E-02 rms(broyden)= 0.66940E-02 rms(prec ) = 0.75672E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3950 6.2099 2.8456 2.4450 1.2463 1.2463 1.3213 1.0784 1.0784 0.9103 0.7777 0.7777 0.7496 0.7496 0.6204 0.6204 0.5186 0.5186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22814.08868915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66663828 PAW double counting = 18976.03167671 -18831.62089523 entropy T*S EENTRO = 0.05674873 eigenvalues EBANDS = -2145.63734265 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41546984 eV energy without entropy = -383.47221857 energy(sigma->0) = -383.43438609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3484630E-02 (-0.2412220E-03) number of electron 183.9999990 magnetization augmentation part 6.1670027 magnetization Broyden mixing: rms(total) = 0.61774E-02 rms(broyden)= 0.61497E-02 rms(prec ) = 0.70207E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4016 6.3102 3.1030 2.4492 1.3677 1.3677 1.3150 1.0287 1.0287 0.9596 0.9596 0.8046 0.8046 0.7254 0.7254 0.6254 0.6254 0.5143 0.5143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22814.58522975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66081290 PAW double counting = 18974.23606126 -18829.82359809 entropy T*S EENTRO = 0.05673152 eigenvalues EBANDS = -2145.14012581 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41895447 eV energy without entropy = -383.47568600 energy(sigma->0) = -383.43786498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3506531E-02 (-0.5302245E-04) number of electron 183.9999990 magnetization augmentation part 6.1669764 magnetization Broyden mixing: rms(total) = 0.46962E-02 rms(broyden)= 0.46912E-02 rms(prec ) = 0.52147E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4620 7.1077 3.4631 2.3505 2.0600 1.1035 1.1035 1.0514 1.0514 1.1218 1.1027 1.1027 0.7185 0.7185 0.6041 0.6041 0.7432 0.7432 0.5138 0.5138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22814.99529726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65310628 PAW double counting = 18978.47732861 -18834.06506523 entropy T*S EENTRO = 0.05712609 eigenvalues EBANDS = -2144.72605297 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42246101 eV energy without entropy = -383.47958710 energy(sigma->0) = -383.44150304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2231107E-02 (-0.5935769E-04) number of electron 183.9999990 magnetization augmentation part 6.1668274 magnetization Broyden mixing: rms(total) = 0.23954E-02 rms(broyden)= 0.23770E-02 rms(prec ) = 0.27171E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4503 7.1365 3.5586 2.2520 1.9006 1.9006 1.0640 1.0640 1.1771 1.0495 1.0495 0.8375 0.8375 0.7221 0.7221 0.5968 0.5968 0.7588 0.7588 0.5119 0.5119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22815.41968132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64874890 PAW double counting = 18980.06380717 -18835.65133983 entropy T*S EENTRO = 0.05729391 eigenvalues EBANDS = -2144.29991443 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42469211 eV energy without entropy = -383.48198602 energy(sigma->0) = -383.44379008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.6178558E-03 (-0.2294692E-04) number of electron 183.9999990 magnetization augmentation part 6.1667817 magnetization Broyden mixing: rms(total) = 0.22240E-02 rms(broyden)= 0.22186E-02 rms(prec ) = 0.25409E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4600 7.2219 3.4612 2.2532 2.2532 2.1138 1.1300 1.1300 1.1942 0.9344 0.9344 1.0411 1.0411 0.7185 0.7185 0.6019 0.6019 0.7791 0.7526 0.7526 0.5130 0.5130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22815.32266846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64688124 PAW double counting = 18979.22734707 -18834.81504286 entropy T*S EENTRO = 0.05760940 eigenvalues EBANDS = -2144.39582984 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42530997 eV energy without entropy = -383.48291937 energy(sigma->0) = -383.44451310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.5434819E-03 (-0.4248103E-05) number of electron 183.9999990 magnetization augmentation part 6.1666794 magnetization Broyden mixing: rms(total) = 0.23765E-02 rms(broyden)= 0.23753E-02 rms(prec ) = 0.27250E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4538 7.2521 3.7487 2.4142 2.4142 2.0234 1.1453 1.1453 1.2587 1.0441 1.0441 0.9385 0.9385 0.7273 0.7273 0.7480 0.7480 0.7276 0.7276 0.5931 0.5931 0.5124 0.5124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22815.35009508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64646258 PAW double counting = 18978.36168511 -18833.94949428 entropy T*S EENTRO = 0.05791197 eigenvalues EBANDS = -2144.36871723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42585345 eV energy without entropy = -383.48376542 energy(sigma->0) = -383.44515744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.5121287E-03 (-0.3088595E-05) number of electron 183.9999990 magnetization augmentation part 6.1666137 magnetization Broyden mixing: rms(total) = 0.23264E-02 rms(broyden)= 0.23256E-02 rms(prec ) = 0.26448E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3908 7.2521 3.7487 2.4141 2.4141 2.0232 1.1451 1.1451 1.2588 1.0441 1.0441 0.9383 0.9383 0.7273 0.7273 0.7487 0.7487 0.7277 0.7277 0.5932 0.5932 0.5124 0.5124 0.0042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22815.35857835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64535408 PAW double counting = 18978.58448486 -18834.17250828 entropy T*S EENTRO = 0.05824096 eigenvalues EBANDS = -2144.35975232 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42636558 eV energy without entropy = -383.48460654 energy(sigma->0) = -383.44577923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) : 0.4363656E-05 (-0.9059071E-06) number of electron 183.9999990 magnetization augmentation part 6.1666137 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.93468788 -Hartree energ DENC = -22815.35833091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64536500 PAW double counting = 18978.58630966 -18834.17433362 entropy T*S EENTRO = 0.05823220 eigenvalues EBANDS = -2144.35999702 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42636122 eV energy without entropy = -383.48459342 energy(sigma->0) = -383.44577195 -------------------------------------------------------------------------------------------------------- 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 -57.0214 2 -57.1421 3 -57.1583 4 -58.0168 5 -57.8745 6 -58.3665 7 -92.7480 8 -92.8135 9 -93.1233 10 -92.9850 11 -92.9609 12 -93.5691 13 -93.9951 14 -93.4042 15 -93.0389 16 -93.1239 17 -78.9962 18 -79.6553 19 -79.7984 20 -79.4610 21 -79.8728 22 -80.1667 23 -81.0509 24 -80.6431 25 -72.1656 26 -72.3536 27 -72.5259 28 -72.1672 29 -72.6021 30 -72.4118 31 -41.1787 32 -41.0755 33 -43.1112 34 -40.9711 35 -40.9423 36 -40.9979 37 -41.0189 38 -41.0194 39 -41.0329 40 -44.1431 41 -43.7942 42 -39.8979 43 -39.8129 44 -40.0045 45 -39.9836 46 -39.9094 47 -39.9805 48 -43.0466 49 -43.0684 50 -43.1923 51 -43.2099 52 -42.1183 53 -42.0665 54 -43.7047 55 -41.6937 56 -41.6376 57 -41.7319 58 -42.1727 59 -42.1524 60 -42.1291 61 -45.3327 62 -45.0535 63 -40.1323 64 -40.1058 65 -40.0962 66 -40.0668 67 -40.0599 68 -40.0658 69 -43.3538 70 -43.3254 71 -43.1299 72 -43.1548 E-fermi : -5.3659 XC(G=0): -1.0684 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.5822 2.00000 2 -24.9521 2.00000 3 -24.4961 2.00000 4 -24.3055 2.00000 5 -24.0022 2.00000 6 -23.8877 2.00000 7 -23.7423 2.00000 8 -23.2873 2.00000 9 -20.7850 2.00000 10 -20.6862 2.00000 11 -20.5484 2.00000 12 -20.5000 2.00000 13 -19.7958 2.00000 14 -19.7181 2.00000 15 -17.6553 2.00000 16 -17.1466 2.00000 17 -16.7704 2.00000 18 -16.6839 2.00000 19 -16.1708 2.00000 20 -15.8514 2.00000 21 -14.3119 2.00000 22 -13.8741 2.00000 23 -13.4769 2.00000 24 -13.1446 2.00000 25 -12.9874 2.00000 26 -12.9219 2.00000 27 -12.6731 2.00000 28 -12.5750 2.00000 29 -12.2045 2.00000 30 -12.0827 2.00000 31 -11.7597 2.00000 32 -11.6757 2.00000 33 -11.6166 2.00000 34 -11.5622 2.00000 35 -11.4648 2.00000 36 -11.3874 2.00000 37 -10.9614 2.00000 38 -10.5794 2.00000 39 -10.4628 2.00000 40 -10.4228 2.00000 41 -10.2316 2.00000 42 -10.1257 2.00000 43 -9.8635 2.00000 44 -9.7931 2.00000 45 -9.7607 2.00000 46 -9.7170 2.00000 47 -9.6280 2.00000 48 -9.5660 2.00000 49 -9.4878 2.00000 50 -9.4758 2.00000 51 -9.3114 2.00000 52 -9.1878 2.00000 53 -9.1585 2.00000 54 -9.0387 2.00000 55 -8.9092 2.00000 56 -8.8440 2.00000 57 -8.7941 2.00000 58 -8.7850 2.00000 59 -8.5988 2.00000 60 -8.5415 2.00000 61 -8.5335 2.00000 62 -8.4679 2.00000 63 -8.4420 2.00000 64 -8.3519 2.00000 65 -8.2504 2.00000 66 -8.1835 2.00000 67 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0.31201 0.37839 0.51114 augment 8.36699 9.80110 13.45784 -1.29310 -1.11405 -0.02512 Kinetic 2695.69962 2730.08568 2789.84630 -23.44649 -28.09007 -3.41467 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.7498620 -11.8464126 -11.2885758 2.2378492 -0.4381105 -0.3034297 in kB -1.2016084 -2.1088949 -2.0095889 0.3983812 -0.0779923 -0.0540165 external PRESSURE = -1.7733641 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 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-0.027025 19.17416 6.51024 4.75518 0.024565 0.021947 -0.005817 10.79330 12.13181 8.98185 -0.033186 -0.043501 -0.052556 8.74139 10.96818 7.73348 -0.217124 -0.026130 0.034379 13.32115 12.40450 7.59468 -0.068346 -0.068941 -0.055937 13.27274 12.74177 4.86808 -0.131870 -0.053219 -0.000735 16.00559 11.98907 5.76667 0.001023 -0.156270 0.042664 17.35032 9.82602 4.81748 0.009549 0.082574 0.060407 16.86963 14.43279 5.64621 -0.030542 0.049727 -0.041192 19.31106 15.10579 4.75791 0.145119 0.045935 0.053783 6.64836 9.49633 8.86025 -0.053621 -0.078181 -0.000516 6.48120 8.56428 6.07561 -0.023722 0.014083 0.009193 4.46226 10.10688 10.77651 -0.012192 0.009558 -0.020781 17.53837 7.02779 4.38655 -0.035323 0.034421 0.023638 20.40601 7.43176 3.98658 0.024729 0.032930 0.029718 15.51755 5.02838 3.42157 0.024486 0.061843 0.088595 10.78128 10.81701 5.39277 -0.042147 0.029900 0.017969 10.61427 12.50673 5.92071 0.003909 -0.043788 0.013417 11.68919 12.49760 8.82643 -0.042518 -0.037861 0.007308 10.70365 8.52195 7.61536 0.000623 -0.016543 0.005637 10.49001 9.01565 9.31127 -0.013390 -0.020148 0.016454 12.05050 9.27084 8.50808 0.002420 0.010685 0.009318 14.81546 10.15012 5.85998 -0.047523 -0.138144 -0.015988 13.41772 9.54283 4.95676 -0.037468 0.085672 -0.057442 13.48715 9.32430 6.70331 -0.049921 0.055381 0.084196 14.24937 12.66903 7.68572 0.115621 -0.041920 -0.002582 14.20148 12.71222 4.59253 0.187360 -0.085531 -0.049842 7.18535 11.94377 9.55423 -0.030852 -0.005818 0.003900 6.36685 11.62082 7.27360 -0.026559 -0.002050 0.008918 5.77739 7.86779 10.68635 0.000786 -0.004105 -0.002945 6.92262 9.91338 11.46219 -0.002315 -0.000742 -0.018645 7.96098 7.40841 7.82096 -0.018376 0.016484 0.006734 5.53428 7.25172 8.13256 -0.008383 0.009898 -0.001751 7.29175 8.85909 5.53723 0.016171 0.004560 -0.009811 5.64260 9.03608 5.74546 -0.001992 0.004303 -0.004908 4.43865 11.09950 10.99870 0.000979 0.015535 0.005329 3.62233 9.83105 10.27210 -0.005612 -0.001964 0.001042 19.73838 12.00262 5.51067 0.052597 -0.010499 0.060535 18.65807 12.34145 4.16565 0.004932 0.022552 -0.076417 16.19298 12.96367 5.69828 -0.171463 -0.025541 -0.016811 18.63475 9.88838 7.62959 0.074865 -0.034665 -0.015167 16.88377 9.74079 7.82954 -0.065210 -0.016505 -0.006138 17.70193 11.24090 8.30462 0.002409 0.048595 0.039856 18.84468 15.49002 7.85378 0.032533 -0.017102 0.007517 20.07629 14.20414 7.72921 0.039135 0.021829 0.076378 18.43217 13.82003 8.28980 0.023247 0.011655 -0.071401 16.50927 15.33228 5.59539 0.120501 -0.050459 -0.005978 19.84187 15.82021 5.14170 0.033130 0.036983 -0.042704 15.74036 8.54371 3.31112 -0.032953 0.027778 0.009656 18.03963 8.89909 2.57672 0.020704 0.032658 0.003798 16.82680 4.87590 5.64632 0.001523 0.016246 -0.009406 15.12392 6.64892 5.37725 -0.017793 0.006535 -0.000106 19.45624 6.62909 6.21764 0.008435 -0.000256 0.002749 19.29067 5.08137 4.33210 -0.026290 0.019198 -0.002202 20.80984 8.24521 4.44268 -0.013581 -0.029882 -0.020215 20.49657 7.49076 2.97634 -0.006563 0.003135 -0.002076 14.84438 5.48550 2.81242 -0.019640 0.011840 -0.025839 16.03737 4.31538 2.91807 0.027838 -0.032222 -0.029266 ----------------------------------------------------------------------------------- total drift: 0.016920 0.021707 -0.024024 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4263612153 eV energy without entropy= -383.4845934196 energy(sigma->0) = -383.44577195 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.500 0.013 2.184 2 0.672 1.505 0.017 2.194 3 0.673 1.508 0.017 2.199 4 0.672 1.496 0.013 2.181 5 0.672 1.509 0.017 2.199 6 0.671 1.505 0.017 2.194 7 0.667 0.960 0.334 1.960 8 0.673 0.960 0.315 1.948 9 0.674 0.968 0.277 1.918 10 0.679 0.982 0.236 1.897 11 0.680 0.980 0.235 1.895 12 0.664 0.962 0.339 1.964 13 0.673 0.959 0.317 1.949 14 0.671 0.963 0.277 1.911 15 0.678 0.980 0.236 1.893 16 0.679 0.979 0.239 1.897 17 1.244 2.948 0.011 4.202 18 1.233 2.981 0.004 4.219 19 1.244 2.946 0.010 4.199 20 1.247 2.943 0.011 4.201 21 1.245 2.954 0.010 4.209 22 1.230 2.988 0.004 4.221 23 1.236 2.970 0.009 4.215 24 1.246 2.945 0.011 4.201 25 0.977 2.187 0.006 3.170 26 0.962 2.239 0.014 3.215 27 0.965 2.230 0.014 3.209 28 0.974 2.194 0.006 3.174 29 0.959 2.245 0.014 3.217 30 0.962 2.238 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.163 0.002 0.000 0.166 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.155 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 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 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.143 0.006 0.000 0.150 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 0.165 58 0.161 0.002 0.000 0.163 59 0.162 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.152 0.006 0.000 0.158 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 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 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.09 55.83 3.04 91.96 total amount of memory used by VASP MPI-rank0 1508459. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7981. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 309.834 User time (sec): 304.923 System time (sec): 4.911 Elapsed time (sec): 309.879 Maximum memory used (kb): 2835376. Average memory used (kb): N/A Minor page faults: 233735 Major page faults: 0 Voluntary context switches: 3803