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 12:57:41 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 0.220 0.525 0.337- 31 1.11 32 1.11 8 1.84 7 1.87 2 0.274 0.395 0.288- 36 1.09 34 1.10 35 1.10 7 1.85 3 0.143 0.454 0.238- 37 1.10 38 1.10 39 1.10 8 1.88 4 0.640 0.654 0.478- 52 1.13 53 1.26 13 1.78 12 1.95 5 0.549 0.582 0.496- 56 0.86 55 0.95 57 1.01 12 1.89 6 0.590 0.776 0.476- 58 1.08 60 1.08 59 1.09 13 1.73 7 0.274 0.488 0.296- 17 1.65 18 1.69 2 1.85 1 1.87 8 0.175 0.535 0.256- 20 1.67 19 1.69 1 1.84 3 1.88 9 0.364 0.540 0.374- 43 1.36 42 1.45 18 1.69 25 1.80 10 0.454 0.478 0.357- 45 1.24 44 1.46 27 1.74 25 1.83 11 0.379 0.418 0.499- 47 1.51 46 1.52 26 1.73 25 1.81 12 0.605 0.577 0.439- 22 1.64 21 1.68 5 1.89 4 1.95 13 0.635 0.735 0.427- 24 1.56 23 1.64 6 1.73 4 1.78 14 0.631 0.418 0.425- 64 1.45 63 1.51 22 1.67 28 1.73 15 0.566 0.324 0.357- 65 1.50 66 1.54 28 1.64 30 1.72 16 0.560 0.370 0.551- 67 1.45 68 1.51 29 1.69 28 1.79 17 0.288 0.521 0.199- 33 0.98 7 1.65 18 0.312 0.508 0.374- 9 1.69 7 1.69 19 0.199 0.560 0.161- 40 0.95 8 1.69 20 0.139 0.595 0.282- 41 0.96 8 1.67 21 0.597 0.586 0.329- 54 0.97 12 1.68 22 0.622 0.499 0.445- 12 1.64 14 1.67 23 0.634 0.714 0.321- 61 0.98 13 1.64 24 0.681 0.767 0.445- 62 1.04 13 1.56 25 0.399 0.472 0.410- 9 1.80 11 1.81 10 1.83 26 0.352 0.462 0.581- 49 1.00 48 1.02 11 1.73 27 0.462 0.565 0.361- 51 0.71 50 1.26 10 1.74 28 0.583 0.371 0.440- 15 1.64 14 1.73 16 1.79 29 0.595 0.387 0.636- 69 0.99 70 1.02 16 1.69 30 0.599 0.261 0.317- 71 1.02 72 1.03 15 1.72 31 0.210 0.497 0.396- 1 1.11 32 0.229 0.576 0.361- 1 1.11 33 0.263 0.542 0.167- 17 0.98 34 0.269 0.373 0.354- 2 1.10 35 0.306 0.377 0.262- 2 1.10 36 0.248 0.377 0.244- 2 1.09 37 0.117 0.460 0.188- 3 1.10 38 0.128 0.436 0.301- 3 1.10 39 0.166 0.415 0.215- 3 1.10 40 0.181 0.583 0.118- 19 0.95 41 0.111 0.583 0.310- 20 0.96 42 0.366 0.554 0.280- 9 1.45 43 0.366 0.593 0.431- 9 1.36 44 0.478 0.429 0.410- 10 1.46 45 0.453 0.458 0.279- 10 1.24 46 0.349 0.367 0.457- 11 1.52 47 0.422 0.388 0.531- 11 1.51 48 0.319 0.474 0.569- 26 1.02 49 0.371 0.488 0.624- 26 1.00 50 0.500 0.574 0.325- 27 1.26 51 0.479 0.553 0.392- 27 0.71 52 0.637 0.644 0.551- 4 1.13 53 0.673 0.619 0.455- 4 1.26 54 0.608 0.627 0.302- 21 0.97 55 0.548 0.578 0.558- 5 0.95 56 0.540 0.546 0.471- 5 0.86 57 0.534 0.627 0.485- 5 1.01 58 0.590 0.824 0.445- 6 1.08 59 0.591 0.781 0.548- 6 1.09 60 0.559 0.750 0.459- 6 1.08 61 0.639 0.754 0.285- 23 0.98 62 0.684 0.806 0.490- 24 1.04 63 0.641 0.419 0.326- 14 1.51 64 0.669 0.399 0.478- 14 1.45 65 0.523 0.292 0.388- 15 1.50 66 0.556 0.366 0.273- 15 1.54 67 0.523 0.417 0.556- 16 1.45 68 0.543 0.299 0.559- 16 1.51 69 0.601 0.434 0.652- 29 0.99 70 0.622 0.357 0.648- 29 1.02 71 0.624 0.271 0.272- 30 1.02 72 0.609 0.222 0.357- 30 1.03 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) 0.220482340 0.525322200 0.336819620 0.273658650 0.395238120 0.288343480 0.143293010 0.454430480 0.238115210 0.640358480 0.654226760 0.477571970 0.549095300 0.582096210 0.495536050 0.589888430 0.775690050 0.475715330 0.273733930 0.487544600 0.295934960 0.174601000 0.534548110 0.256356440 0.364045050 0.539761600 0.374281070 0.453716680 0.478483390 0.357230620 0.379353320 0.418475650 0.498809040 0.605499240 0.577091390 0.439450540 0.634619390 0.734595690 0.427171240 0.630624800 0.418086470 0.424768410 0.565774180 0.324377530 0.357202060 0.559989350 0.370266290 0.550957400 0.287855340 0.520935850 0.199115950 0.312109990 0.507567180 0.373683660 0.199241610 0.560492100 0.161432620 0.138579780 0.595255170 0.282193910 0.597023050 0.585796240 0.329400010 0.622036840 0.499138940 0.445027340 0.633884550 0.713800090 0.321205750 0.681139550 0.766876700 0.444553210 0.398996470 0.471617050 0.409794610 0.351702850 0.461914580 0.581484150 0.462400120 0.564592940 0.361466490 0.582626110 0.371449020 0.440271530 0.595311080 0.387114050 0.636228270 0.598815350 0.260806220 0.316757920 0.209515440 0.496753040 0.395973500 0.229378530 0.576157330 0.360536080 0.263055450 0.541994740 0.166883990 0.268849140 0.372721070 0.354220990 0.305617170 0.377246590 0.262153540 0.247524310 0.377487420 0.244046870 0.116724350 0.459788240 0.187695330 0.128070690 0.436459070 0.300693090 0.166344860 0.415052370 0.214848650 0.181365510 0.583371710 0.118484220 0.110996090 0.583143160 0.310052350 0.366492110 0.554406740 0.280066990 0.366051000 0.592736610 0.430819050 0.478040450 0.429215840 0.410463300 0.452585350 0.458435010 0.278924990 0.348550120 0.367257740 0.456989970 0.422365910 0.387549090 0.531184150 0.319394190 0.473667780 0.568615580 0.371105810 0.487637980 0.623965110 0.499657190 0.574047860 0.324883520 0.478785000 0.552595820 0.392144630 0.637308630 0.644065080 0.551101930 0.673181910 0.619171490 0.454626500 0.607916060 0.626893640 0.302317100 0.548357120 0.577528320 0.558315650 0.540335000 0.545798290 0.470563070 0.534335320 0.626918550 0.485041400 0.589762400 0.824399610 0.445247500 0.591157140 0.781494300 0.548105740 0.559462780 0.749929810 0.459417890 0.639476720 0.753947960 0.284931570 0.684444070 0.805615120 0.490164610 0.641116840 0.418511440 0.326216410 0.669268590 0.399282220 0.477631190 0.523382550 0.291962640 0.387775680 0.555818170 0.366351670 0.273440640 0.523055910 0.416654490 0.555938190 0.542834360 0.299361950 0.559160700 0.601057290 0.434410200 0.652135790 0.622225290 0.357276750 0.648164680 0.623739940 0.270642700 0.272106090 0.608517300 0.221770910 0.356881030 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) 0.22048234 0.52532220 0.33681962 0.27365865 0.39523812 0.28834348 0.14329301 0.45443048 0.23811521 0.64035848 0.65422676 0.47757197 0.54909530 0.58209621 0.49553605 0.58988843 0.77569005 0.47571533 0.27373393 0.48754460 0.29593496 0.17460100 0.53454811 0.25635644 0.36404505 0.53976160 0.37428107 0.45371668 0.47848339 0.35723062 0.37935332 0.41847565 0.49880904 0.60549924 0.57709139 0.43945054 0.63461939 0.73459569 0.42717124 0.63062480 0.41808647 0.42476841 0.56577418 0.32437753 0.35720206 0.55998935 0.37026629 0.55095740 0.28785534 0.52093585 0.19911595 0.31210999 0.50756718 0.37368366 0.19924161 0.56049210 0.16143262 0.13857978 0.59525517 0.28219391 0.59702305 0.58579624 0.32940001 0.62203684 0.49913894 0.44502734 0.63388455 0.71380009 0.32120575 0.68113955 0.76687670 0.44455321 0.39899647 0.47161705 0.40979461 0.35170285 0.46191458 0.58148415 0.46240012 0.56459294 0.36146649 0.58262611 0.37144902 0.44027153 0.59531108 0.38711405 0.63622827 0.59881535 0.26080622 0.31675792 0.20951544 0.49675304 0.39597350 0.22937853 0.57615733 0.36053608 0.26305545 0.54199474 0.16688399 0.26884914 0.37272107 0.35422099 0.30561717 0.37724659 0.26215354 0.24752431 0.37748742 0.24404687 0.11672435 0.45978824 0.18769533 0.12807069 0.43645907 0.30069309 0.16634486 0.41505237 0.21484865 0.18136551 0.58337171 0.11848422 0.11099609 0.58314316 0.31005235 0.36649211 0.55440674 0.28006699 0.36605100 0.59273661 0.43081905 0.47804045 0.42921584 0.41046330 0.45258535 0.45843501 0.27892499 0.34855012 0.36725774 0.45698997 0.42236591 0.38754909 0.53118415 0.31939419 0.47366778 0.56861558 0.37110581 0.48763798 0.62396511 0.49965719 0.57404786 0.32488352 0.47878500 0.55259582 0.39214463 0.63730863 0.64406508 0.55110193 0.67318191 0.61917149 0.45462650 0.60791606 0.62689364 0.30231710 0.54835712 0.57752832 0.55831565 0.54033500 0.54579829 0.47056307 0.53433532 0.62691855 0.48504140 0.58976240 0.82439961 0.44524750 0.59115714 0.78149430 0.54810574 0.55946278 0.74992981 0.45941789 0.63947672 0.75394796 0.28493157 0.68444407 0.80561512 0.49016461 0.64111684 0.41851144 0.32621641 0.66926859 0.39928222 0.47763119 0.52338255 0.29196264 0.38777568 0.55581817 0.36635167 0.27344064 0.52305591 0.41665449 0.55593819 0.54283436 0.29936195 0.55916070 0.60105729 0.43441020 0.65213579 0.62222529 0.35727675 0.64816468 0.62373994 0.27064270 0.27210609 0.60851730 0.22177091 0.35688103 position of ions in cartesian coordinates (Angst): 6.61447020 10.50644400 5.05229430 8.20975950 7.90476240 4.32515220 4.29879030 9.08860960 3.57172815 19.21075440 13.08453520 7.16357955 16.47285900 11.64192420 7.43304075 17.69665290 15.51380100 7.13572995 8.21201790 9.75089200 4.43902440 5.23803000 10.69096220 3.84534660 10.92135150 10.79523200 5.61421605 13.61150040 9.56966780 5.35845930 11.38059960 8.36951300 7.48213560 18.16497720 11.54182780 6.59175810 19.03858170 14.69191380 6.40756860 18.91874400 8.36172940 6.37152615 16.97322540 6.48755060 5.35803090 16.79968050 7.40532580 8.26436100 8.63566020 10.41871700 2.98673925 9.36329970 10.15134360 5.60525490 5.97724830 11.20984200 2.42148930 4.15739340 11.90510340 4.23290865 17.91069150 11.71592480 4.94100015 18.66110520 9.98277880 6.67541010 19.01653650 14.27600180 4.81808625 20.43418650 15.33753400 6.66829815 11.96989410 9.43234100 6.14691915 10.55108550 9.23829160 8.72226225 13.87200360 11.29185880 5.42199735 17.47878330 7.42898040 6.60407295 17.85933240 7.74228100 9.54342405 17.96446050 5.21612440 4.75136880 6.28546320 9.93506080 5.93960250 6.88135590 11.52314660 5.40804120 7.89166350 10.83989480 2.50325985 8.06547420 7.45442140 5.31331485 9.16851510 7.54493180 3.93230310 7.42572930 7.54974840 3.66070305 3.50173050 9.19576480 2.81542995 3.84212070 8.72918140 4.51039635 4.99034580 8.30104740 3.22272975 5.44096530 11.66743420 1.77726330 3.32988270 11.66286320 4.65078525 10.99476330 11.08813480 4.20100485 10.98153000 11.85473220 6.46228575 14.34121350 8.58431680 6.15694950 13.57756050 9.16870020 4.18387485 10.45650360 7.34515480 6.85484955 12.67097730 7.75098180 7.96776225 9.58182570 9.47335560 8.52923370 11.13317430 9.75275960 9.35947665 14.98971570 11.48095720 4.87325280 14.36355000 11.05191640 5.88216945 19.11925890 12.88130160 8.26652895 20.19545730 12.38342980 6.81939750 18.23748180 12.53787280 4.53475650 16.45071360 11.55056640 8.37473475 16.21005000 10.91596580 7.05844605 16.03005960 12.53837100 7.27562100 17.69287200 16.48799220 6.67871250 17.73471420 15.62988600 8.22158610 16.78388340 14.99859620 6.89126835 19.18430160 15.07895920 4.27397355 20.53332210 16.11230240 7.35246915 19.23350520 8.37022880 4.89324615 20.07805770 7.98564440 7.16446785 15.70147650 5.83925280 5.81663520 16.67454510 7.32703340 4.10160960 15.69167730 8.33308980 8.33907285 16.28503080 5.98723900 8.38741050 18.03171870 8.68820400 9.78203685 18.66675870 7.14553500 9.72247020 18.71219820 5.41285400 4.08159135 18.25551900 4.43541820 5.35321545 -------------------------------------------------------------------------------------------------------- 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 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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) : 0.1479597E+04 (-0.4441878E+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 = 15408.76739113 -Hartree energ DENC = -20879.67283527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.89122402 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01785234 eigenvalues EBANDS = -1121.25664138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1479.59694303 eV energy without entropy = 1479.57909069 energy(sigma->0) = 1479.59099225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1231879E+04 (-0.1158843E+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 = 15408.76739113 -Hartree energ DENC = -20879.67283527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.89122402 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02691972 eigenvalues EBANDS = -2353.09108735 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 247.71772499 eV energy without entropy = 247.74464471 energy(sigma->0) = 247.72669823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6017014E+03 (-0.5958236E+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 = 15408.76739113 -Hartree energ DENC = -20879.67283527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.89122402 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01471818 eigenvalues EBANDS = -2954.83413624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.98368599 eV energy without entropy = -353.99840417 energy(sigma->0) = -353.98859205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7145315E+02 (-0.7111393E+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 = 15408.76739113 -Hartree energ DENC = -20879.67283527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.89122402 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02275018 eigenvalues EBANDS = -3026.29531883 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.43683658 eV energy without entropy = -425.45958677 energy(sigma->0) = -425.44441998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1599662E+01 (-0.1596534E+01) number of electron 183.9999925 magnetization augmentation part 8.3889702 magnetization Broyden mixing: rms(total) = 0.44621E+01 rms(broyden)= 0.44595E+01 rms(prec ) = 0.46288E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -20879.67283527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.89122402 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02365098 eigenvalues EBANDS = -3027.89588186 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.03649881 eV energy without entropy = -427.06014979 energy(sigma->0) = -427.04438247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.5037235E+02 (-0.1564158E+02) number of electron 183.9999947 magnetization augmentation part 6.4303683 magnetization Broyden mixing: rms(total) = 0.21995E+01 rms(broyden)= 0.21987E+01 rms(prec ) = 0.22383E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1479 1.1479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21323.81325096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 451.88741307 PAW double counting = 10333.18453594 -10187.98417852 entropy T*S EENTRO = 0.02039327 eigenvalues EBANDS = -2553.96815635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.66414681 eV energy without entropy = -376.68454009 energy(sigma->0) = -376.67094457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3941495E+01 (-0.1386123E+01) number of electron 183.9999951 magnetization augmentation part 6.1430684 magnetization Broyden mixing: rms(total) = 0.10905E+01 rms(broyden)= 0.10903E+01 rms(prec ) = 0.11158E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2841 1.2841 1.2841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21469.73521141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.19449018 PAW double counting = 15592.22662828 -15447.86281877 entropy T*S EENTRO = 0.02410955 eigenvalues EBANDS = -2411.57894648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.72265191 eV energy without entropy = -372.74676146 energy(sigma->0) = -372.73068843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1541672E+01 (-0.2156187E+00) number of electron 183.9999950 magnetization augmentation part 6.2291340 magnetization Broyden mixing: rms(total) = 0.43836E+00 rms(broyden)= 0.43831E+00 rms(prec ) = 0.45710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4823 2.2683 1.0893 1.0893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21547.43932608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.34361714 PAW double counting = 18042.27350303 -17898.19913994 entropy T*S EENTRO = 0.02855463 eigenvalues EBANDS = -2336.19728535 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.18097985 eV energy without entropy = -371.20953448 energy(sigma->0) = -371.19049806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5841280E+00 (-0.6342877E-01) number of electron 183.9999950 magnetization augmentation part 6.1950901 magnetization Broyden mixing: rms(total) = 0.10117E+00 rms(broyden)= 0.10109E+00 rms(prec ) = 0.12173E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4151 2.2532 1.0415 1.0415 1.3242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21634.61650609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.60904377 PAW double counting = 19842.60526469 -19698.86970260 entropy T*S EENTRO = 0.02738206 eigenvalues EBANDS = -2252.36143039 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.59685183 eV energy without entropy = -370.62423389 energy(sigma->0) = -370.60597918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.6158924E-01 (-0.1279203E-01) number of electron 183.9999950 magnetization augmentation part 6.1864217 magnetization Broyden mixing: rms(total) = 0.70189E-01 rms(broyden)= 0.70168E-01 rms(prec ) = 0.87865E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4015 2.1027 1.8225 1.1099 1.1099 0.8625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21657.57234963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 469.10047327 PAW double counting = 19897.48680379 -19753.68390528 entropy T*S EENTRO = 0.01731420 eigenvalues EBANDS = -2229.89269566 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.53526259 eV energy without entropy = -370.55257679 energy(sigma->0) = -370.54103399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4123716E-01 (-0.3297946E-02) number of electron 183.9999950 magnetization augmentation part 6.1887169 magnetization Broyden mixing: rms(total) = 0.38243E-01 rms(broyden)= 0.38229E-01 rms(prec ) = 0.56587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4496 2.2798 2.2798 0.9623 0.9623 1.1067 1.1067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21677.85974584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 469.41285452 PAW double counting = 19900.14081998 -19756.26010416 entropy T*S EENTRO = 0.01232449 eigenvalues EBANDS = -2209.94927115 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.49402543 eV energy without entropy = -370.50634992 energy(sigma->0) = -370.49813359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2594079E-01 (-0.1534721E-02) number of electron 183.9999950 magnetization augmentation part 6.1851821 magnetization Broyden mixing: rms(total) = 0.22528E-01 rms(broyden)= 0.22524E-01 rms(prec ) = 0.37847E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5306 2.6457 2.6457 0.8847 1.2025 1.2025 1.0664 1.0664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21699.26903967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 469.77500107 PAW double counting = 19910.75375130 -19766.83513405 entropy T*S EENTRO = 0.01164810 eigenvalues EBANDS = -2188.91340812 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.46808464 eV energy without entropy = -370.47973274 energy(sigma->0) = -370.47196734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7300335E-02 (-0.1982416E-02) number of electron 183.9999950 magnetization augmentation part 6.1815132 magnetization Broyden mixing: rms(total) = 0.15052E-01 rms(broyden)= 0.15045E-01 rms(prec ) = 0.24441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5488 3.1032 2.5270 1.3777 1.3777 1.0537 1.0537 0.9210 0.9769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21720.28423700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.03853357 PAW double counting = 19892.56401822 -19748.61413888 entropy T*S EENTRO = 0.01160030 eigenvalues EBANDS = -2168.18565722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.46078430 eV energy without entropy = -370.47238460 energy(sigma->0) = -370.46465107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8714061E-02 (-0.1062989E-02) number of electron 183.9999950 magnetization augmentation part 6.1815843 magnetization Broyden mixing: rms(total) = 0.10534E-01 rms(broyden)= 0.10527E-01 rms(prec ) = 0.16019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6445 3.8195 2.4441 1.9285 1.2402 1.2402 1.1373 1.1373 0.8884 0.9649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21733.51723639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.13754075 PAW double counting = 19871.34912796 -19727.38387101 entropy T*S EENTRO = 0.01159679 eigenvalues EBANDS = -2155.07575319 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.46949836 eV energy without entropy = -370.48109515 energy(sigma->0) = -370.47336396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1079275E-01 (-0.3864450E-03) number of electron 183.9999950 magnetization augmentation part 6.1808474 magnetization Broyden mixing: rms(total) = 0.62248E-02 rms(broyden)= 0.62207E-02 rms(prec ) = 0.92736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7326 4.9496 2.5182 2.2250 1.2892 1.1197 1.1197 1.1324 1.1324 0.9196 0.9196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21743.66545613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.20879758 PAW double counting = 19863.50745488 -19719.53703351 entropy T*S EENTRO = 0.01159608 eigenvalues EBANDS = -2145.01474673 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.48029111 eV energy without entropy = -370.49188719 energy(sigma->0) = -370.48415647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8231771E-02 (-0.1831549E-03) number of electron 183.9999950 magnetization augmentation part 6.1807714 magnetization Broyden mixing: rms(total) = 0.46618E-02 rms(broyden)= 0.46599E-02 rms(prec ) = 0.63791E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7699 5.6377 2.6845 2.3071 1.2815 1.2815 1.3771 1.1101 1.1101 0.9464 0.9464 0.7863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21748.51644119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.22460791 PAW double counting = 19860.21978964 -19716.24642943 entropy T*S EENTRO = 0.01159596 eigenvalues EBANDS = -2140.19074250 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.48852288 eV energy without entropy = -370.50011884 energy(sigma->0) = -370.49238820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8600410E-02 (-0.8147265E-04) number of electron 183.9999950 magnetization augmentation part 6.1807330 magnetization Broyden mixing: rms(total) = 0.37784E-02 rms(broyden)= 0.37763E-02 rms(prec ) = 0.47918E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7876 6.0985 2.8710 2.3669 1.5088 1.5088 1.2317 1.0257 1.0257 0.8766 0.8766 1.0302 1.0302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21750.64416811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.22032960 PAW double counting = 19864.18949716 -19720.21672046 entropy T*S EENTRO = 0.01159594 eigenvalues EBANDS = -2138.06675415 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.49712329 eV energy without entropy = -370.50871923 energy(sigma->0) = -370.50098860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6370565E-02 (-0.2982804E-04) number of electron 183.9999950 magnetization augmentation part 6.1802899 magnetization Broyden mixing: rms(total) = 0.21800E-02 rms(broyden)= 0.21796E-02 rms(prec ) = 0.29346E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8640 6.9466 3.0929 2.3062 2.3062 1.1591 1.1591 1.2478 1.2478 1.0432 1.0432 0.9115 0.9115 0.8563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21751.83121446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.21934441 PAW double counting = 19870.78941269 -19726.81767735 entropy T*S EENTRO = 0.01159593 eigenvalues EBANDS = -2136.88405180 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.50349386 eV energy without entropy = -370.51508978 energy(sigma->0) = -370.50735916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4678038E-02 (-0.3260323E-04) number of electron 183.9999950 magnetization augmentation part 6.1805536 magnetization Broyden mixing: rms(total) = 0.17015E-02 rms(broyden)= 0.17004E-02 rms(prec ) = 0.21112E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8766 7.2500 3.5891 2.3356 2.3356 1.3489 1.3489 1.0132 1.0132 1.2210 1.0264 1.0264 0.8702 0.9472 0.9472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21752.41540348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.21022129 PAW double counting = 19872.69235555 -19728.71938344 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -2136.29665447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.50817189 eV energy without entropy = -370.51976781 energy(sigma->0) = -370.51203720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2472814E-02 (-0.1239696E-04) number of electron 183.9999950 magnetization augmentation part 6.1804146 magnetization Broyden mixing: rms(total) = 0.11104E-02 rms(broyden)= 0.11102E-02 rms(prec ) = 0.13647E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8794 7.5351 3.9095 2.4227 2.4227 1.4091 1.4091 1.0847 1.0847 1.0805 1.0805 1.0661 1.0661 0.9039 0.8578 0.8578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21752.61045732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.20643626 PAW double counting = 19874.00357876 -19730.03118165 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -2136.09971340 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.51064471 eV energy without entropy = -370.52224063 energy(sigma->0) = -370.51451001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1064365E-02 (-0.6324879E-05) number of electron 183.9999950 magnetization augmentation part 6.1803262 magnetization Broyden mixing: rms(total) = 0.86074E-03 rms(broyden)= 0.85999E-03 rms(prec ) = 0.10302E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9164 7.8053 4.5554 2.4207 2.4207 1.7421 1.3452 1.3452 0.9965 0.9965 1.1459 1.1459 1.0442 1.0442 0.8940 0.8940 0.8673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21752.69141228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.20388169 PAW double counting = 19873.34918784 -19729.37683755 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -2136.01722142 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.51170907 eV energy without entropy = -370.52330499 energy(sigma->0) = -370.51557438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.7717885E-03 (-0.2732619E-05) number of electron 183.9999950 magnetization augmentation part 6.1803131 magnetization Broyden mixing: rms(total) = 0.48835E-03 rms(broyden)= 0.48822E-03 rms(prec ) = 0.60307E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9562 8.2903 4.8561 2.6726 2.6726 2.0833 1.0259 1.0259 1.2464 1.2464 1.2262 1.0526 1.0526 1.0779 1.0779 0.8667 0.8912 0.8912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21752.77722798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.20330212 PAW double counting = 19872.94849154 -19728.97625926 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -2135.93147993 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.51248086 eV energy without entropy = -370.52407678 energy(sigma->0) = -370.51634617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3840360E-03 (-0.1414424E-05) number of electron 183.9999950 magnetization augmentation part 6.1803440 magnetization Broyden mixing: rms(total) = 0.24921E-03 rms(broyden)= 0.24898E-03 rms(prec ) = 0.33312E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9702 8.4765 5.2547 2.9107 2.5694 1.9312 1.6433 1.0239 1.0239 1.2940 1.2940 1.1459 1.1459 1.0688 1.0688 0.9582 0.8712 0.8914 0.8914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21752.82402662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.20282932 PAW double counting = 19871.81626498 -19727.84379440 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -2135.88483083 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.51286490 eV energy without entropy = -370.52446082 energy(sigma->0) = -370.51673020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1714098E-03 (-0.7417247E-06) number of electron 183.9999950 magnetization augmentation part 6.1803479 magnetization Broyden mixing: rms(total) = 0.18919E-03 rms(broyden)= 0.18908E-03 rms(prec ) = 0.24026E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9627 8.5440 5.5825 3.0831 2.4753 2.0030 2.0030 1.0361 1.0361 1.1705 1.1705 1.0561 1.0561 1.2103 1.1581 1.1581 0.8821 0.8821 0.8923 0.8923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21752.83487393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.20283974 PAW double counting = 19871.95967677 -19727.98717002 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -2135.87420151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.51303631 eV energy without entropy = -370.52463223 energy(sigma->0) = -370.51690161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7932275E-04 (-0.3110740E-06) number of electron 183.9999950 magnetization augmentation part 6.1803509 magnetization Broyden mixing: rms(total) = 0.13938E-03 rms(broyden)= 0.13934E-03 rms(prec ) = 0.17395E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9776 8.5330 5.8909 3.3354 2.5252 2.3032 1.4608 1.4608 1.4570 1.4570 1.0388 1.0388 1.1389 1.1389 1.0567 1.0567 1.1165 0.8930 0.8930 0.8790 0.8790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21752.84045020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.20289514 PAW double counting = 19872.04159838 -19728.06910204 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -2135.86874956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.51311563 eV energy without entropy = -370.52471155 energy(sigma->0) = -370.51698094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5360724E-04 (-0.2444473E-06) number of electron 183.9999950 magnetization augmentation part 6.1803454 magnetization Broyden mixing: rms(total) = 0.75198E-04 rms(broyden)= 0.75142E-04 rms(prec ) = 0.99617E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0208 8.6193 6.3683 3.8886 2.5415 2.5415 2.0881 1.0414 1.0414 1.3684 1.3684 1.3720 1.3720 1.1002 1.1002 1.0656 1.0656 0.9402 0.9402 0.8602 0.8771 0.8771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21752.84604925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.20297550 PAW double counting = 19871.96206327 -19727.98962542 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -2135.86322598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.51316924 eV energy without entropy = -370.52476516 energy(sigma->0) = -370.51703454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3263776E-04 (-0.1635129E-06) number of electron 183.9999950 magnetization augmentation part 6.1803384 magnetization Broyden mixing: rms(total) = 0.85749E-04 rms(broyden)= 0.85721E-04 rms(prec ) = 0.94946E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0063 8.7070 6.5210 4.1114 2.5694 2.5694 2.1422 1.3356 1.3356 1.0448 1.0448 1.3898 1.3898 1.1593 1.1593 1.0777 1.0777 0.9480 0.9480 0.9669 0.8882 0.8882 0.8652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21752.85611178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.20306890 PAW double counting = 19872.06355706 -19728.09113171 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -2135.85327699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.51320187 eV energy without entropy = -370.52479780 energy(sigma->0) = -370.51706718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8061379E-05 (-0.5698234E-07) number of electron 183.9999950 magnetization augmentation part 6.1803384 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.76739113 -Hartree energ DENC = -21752.85714100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.20299788 PAW double counting = 19872.06297204 -19728.09052226 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -2135.85220924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.51320994 eV energy without entropy = -370.52480586 energy(sigma->0) = -370.51707524 -------------------------------------------------------------------------------------------------------- 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 -57.4073 2 -57.1793 3 -57.8044 4 -57.5559 5 -57.1143 6 -58.1525 7 -92.7580 8 -93.3528 9 -92.4782 10 -92.6143 11 -92.6254 12 -93.2680 13 -93.1878 14 -93.5124 15 -92.7087 16 -93.2138 17 -79.1561 18 -78.9094 19 -80.2380 20 -80.0817 21 -79.3183 22 -79.9749 23 -80.7045 24 -80.5205 25 -71.2382 26 -72.1713 27 -72.7176 28 -72.3603 29 -72.9273 30 -72.3236 31 -41.5565 32 -41.4291 33 -43.2019 34 -41.0536 35 -41.0042 36 -41.1848 37 -41.5683 38 -41.6195 39 -41.5344 40 -44.7620 41 -44.6757 42 -39.4640 43 -40.3817 44 -40.1026 45 -41.3900 46 -39.4868 47 -39.5974 48 -42.9463 49 -43.1077 50 -41.9588 51 -53.7159 52 -41.4841 53 -40.8912 54 -43.4743 55 -42.9969 56 -45.2903 57 -42.1625 58 -42.4351 59 -42.2982 60 -42.3188 61 -44.8717 62 -44.3361 63 -39.9538 64 -40.6018 65 -39.5638 66 -39.4223 67 -40.3806 68 -39.8908 69 -43.8839 70 -43.5865 71 -42.9729 72 -42.9552 E-fermi : -4.6061 XC(G=0): -1.0158 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.4110 2.00000 2 -24.8598 2.00000 3 -24.6775 2.00000 4 -24.3315 2.00000 5 -24.1686 2.00000 6 -23.6490 2.00000 7 -23.5012 2.00000 8 -23.1784 2.00000 9 -22.8231 2.00000 10 -21.2160 2.00000 11 -20.6149 2.00000 12 -20.2596 2.00000 13 -20.0556 2.00000 14 -18.5777 2.00000 15 -17.9077 2.00000 16 -17.7615 2.00000 17 -17.0759 2.00000 18 -16.5274 2.00000 19 -16.2849 2.00000 20 -16.1461 2.00000 21 -13.9654 2.00000 22 -13.5149 2.00000 23 -13.4138 2.00000 24 -13.2191 2.00000 25 -12.6718 2.00000 26 -12.6448 2.00000 27 -12.5494 2.00000 28 -12.3657 2.00000 29 -12.3239 2.00000 30 -12.1794 2.00000 31 -11.8760 2.00000 32 -11.8279 2.00000 33 -11.7605 2.00000 34 -11.3261 2.00000 35 -11.3002 2.00000 36 -11.0164 2.00000 37 -10.8232 2.00000 38 -10.6784 2.00000 39 -10.3979 2.00000 40 -10.3046 2.00000 41 -10.2303 2.00000 42 -10.0147 2.00000 43 -9.9757 2.00000 44 -9.8084 2.00000 45 -9.7373 2.00000 46 -9.6994 2.00000 47 -9.6223 2.00000 48 -9.5948 2.00000 49 -9.4008 2.00000 50 -9.3532 2.00000 51 -9.2771 2.00000 52 -9.1670 2.00000 53 -9.1224 2.00000 54 -8.9811 2.00000 55 -8.9463 2.00000 56 -8.8869 2.00000 57 -8.8149 2.00000 58 -8.6506 2.00000 59 -8.5892 2.00000 60 -8.5590 2.00000 61 -8.4056 2.00000 62 -8.3530 2.00000 63 -8.2982 2.00000 64 -8.1454 2.00000 65 -8.0330 2.00000 66 -7.9327 2.00000 67 -7.9060 2.00000 68 -7.7422 2.00000 69 -7.7135 2.00000 70 -7.6149 2.00000 71 -7.5792 2.00000 72 -7.4927 2.00000 73 -7.2721 2.00000 74 -7.2141 2.00000 75 -7.0998 2.00000 76 -6.9983 2.00000 77 -6.9530 2.00000 78 -6.8495 2.00000 79 -6.8030 2.00000 80 -6.6986 2.00000 81 -6.6263 2.00000 82 -6.5552 2.00000 83 -6.4843 2.00000 84 -6.4292 2.00000 85 -6.2546 2.00000 86 -6.0695 2.00000 87 -5.9901 2.00000 88 -5.6279 2.00000 89 -5.5082 2.00000 90 -5.4632 2.00000 91 -5.4203 2.00000 92 -4.7745 2.00000 93 -1.0924 -0.00000 94 -0.7350 -0.00000 95 -0.6199 -0.00000 96 -0.4982 -0.00000 97 -0.3452 -0.00000 98 -0.2973 -0.00000 99 -0.1195 -0.00000 100 0.0711 -0.00000 101 0.1109 -0.00000 102 0.1480 -0.00000 103 0.2426 -0.00000 104 0.2495 -0.00000 105 0.3507 -0.00000 106 0.3778 -0.00000 107 0.3953 -0.00000 108 0.4559 -0.00000 109 0.5121 -0.00000 110 0.5847 -0.00000 111 0.5921 -0.00000 112 0.6261 -0.00000 113 0.6731 -0.00000 114 0.7064 -0.00000 115 0.7440 0.00000 116 0.7714 0.00000 117 0.7964 0.00000 118 0.8299 0.00000 119 0.8581 0.00000 120 0.8936 0.00000 121 0.9187 0.00000 122 0.9273 0.00000 123 0.9402 0.00000 124 0.9772 0.00000 125 0.9834 0.00000 126 1.0220 0.00000 127 1.0440 0.00000 128 1.0905 0.00000 129 1.1483 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 10.170 13.523 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.523 17.981 0.002 0.004 -0.001 -0.005 -0.013 0.004 0.001 0.002 -4.306 0.002 -0.003 8.426 -0.003 0.005 0.003 0.004 0.002 -4.304 0.001 -0.003 8.422 -0.001 -0.001 -0.001 -0.003 0.001 -4.300 0.005 -0.001 8.415 -0.004 -0.005 8.426 -0.003 0.005 -18.623 0.006 -0.010 -0.010 -0.013 -0.003 8.422 -0.001 0.006 -18.614 0.002 0.003 0.004 0.005 -0.001 8.415 -0.010 0.002 -18.600 total augmentation occupancy for first ion, spin component: 1 7.331 -3.118 0.088 0.175 -0.027 0.013 0.028 -0.004 -3.118 1.354 -0.069 -0.144 0.029 -0.007 -0.016 0.003 0.088 -0.069 1.587 -0.003 -0.010 0.137 -0.004 0.005 0.175 -0.144 -0.003 1.595 0.009 -0.004 0.133 -0.001 -0.027 0.029 -0.010 0.009 1.624 0.005 -0.001 0.126 0.013 -0.007 0.137 -0.004 0.005 0.012 -0.001 0.001 0.028 -0.016 -0.004 0.133 -0.001 -0.001 0.011 -0.000 -0.004 0.003 0.005 -0.001 0.126 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 4744.46061 4776.44506 5887.84913 661.22463 -450.85726 1211.95701 Hartree 6741.54139 6854.69321 8156.62464 609.11936 -391.94725 1126.07483 E(xc) -727.06048 -727.46293 -728.01016 0.17348 -0.73025 -0.21385 Local -13468.78972-13609.20106-16011.92520 -1275.63160 812.92520 -2315.94357 n-local -68.22283 -61.63905 -57.62869 -2.05897 6.99601 -0.45936 augment 10.35939 9.28254 9.18486 0.13287 1.34178 -0.73790 Kinetic 2765.78188 2756.54390 2755.24491 7.88462 26.48516 1.15329 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 10.8329824 11.4244109 24.1022330 0.8443911 4.2133872 21.8304510 in kB 1.9284843 2.0337702 4.2906724 0.1503183 0.7500659 3.8862504 external PRESSURE = 2.7509756 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 ----------------------------------------------------------------------------------------------- 0.109E+03 -.317E+02 -.106E+03 -.108E+03 0.304E+02 0.103E+03 -.108E+01 0.140E+01 0.329E+01 -.209E-04 -.516E-04 0.472E-04 0.623E+02 0.186E+03 0.309E+02 -.618E+02 -.183E+03 -.306E+02 -.384E+00 -.304E+01 -.177E+00 0.439E-04 0.187E-04 0.467E-04 0.160E+03 0.112E+03 0.264E+02 -.159E+03 -.109E+03 -.262E+02 -.156E+01 -.280E+01 -.217E+00 0.804E-04 0.897E-04 0.328E-04 -.140E+03 -.277E+02 -.114E+03 0.138E+03 0.306E+02 0.112E+03 0.308E+01 -.917E+01 0.261E+01 -.290E-04 0.163E-04 -.110E-04 0.499E+02 -.794E+02 -.115E+03 -.435E+02 0.882E+02 0.115E+03 0.115E+01 0.165E+01 0.609E+00 0.512E-05 0.523E-04 0.539E-04 0.645E+02 -.162E+03 -.724E+02 -.635E+02 0.161E+03 0.728E+02 -.260E+01 0.273E+01 0.299E+00 0.253E-05 -.907E-04 0.752E-04 0.891E+02 0.559E+02 0.227E+01 -.909E+02 -.578E+02 -.331E+01 0.290E+01 0.237E+01 0.183E+01 0.130E-03 -.259E-05 0.169E-03 0.123E+03 0.195E+02 -.190E+02 -.123E+03 -.228E+02 0.212E+02 -.334E+00 0.329E+01 -.258E+01 0.186E-04 -.687E-04 0.670E-04 -.117E+02 -.157E+03 0.149E+02 0.110E+02 0.160E+03 -.170E+02 -.253E-01 -.665E+01 0.924E+00 -.132E-03 -.273E-04 0.410E-04 -.374E+02 0.874E+02 0.751E+02 0.361E+02 -.914E+02 -.807E+02 -.255E+01 0.437E+01 0.115E+02 -.746E-05 -.217E-05 -.663E-04 0.229E+02 0.169E+03 -.845E+02 -.225E+02 -.170E+03 0.848E+02 0.314E+00 0.165E+01 -.185E+01 -.545E-04 -.165E-04 -.225E-04 -.828E+02 -.534E+02 -.738E+02 0.783E+02 0.576E+02 0.731E+02 0.376E+01 -.244E+01 -.140E+00 0.842E-04 -.173E-03 -.310E-04 -.178E+02 -.113E+03 -.290E+02 0.184E+02 0.111E+03 0.350E+02 -.430E+00 -.153E+01 -.606E+01 -.653E-04 -.762E-04 0.286E-04 -.219E+03 0.109E+03 0.414E+02 0.222E+03 -.111E+03 -.441E+02 -.264E+01 0.311E+01 0.159E+01 -.391E-04 0.493E-04 0.489E-05 0.457E+02 0.115E+03 0.103E+03 -.480E+02 -.116E+03 -.103E+03 0.388E+00 -.134E+01 -.277E+01 0.148E-04 0.771E-04 0.678E-04 0.585E+02 0.114E+03 -.103E+03 -.616E+02 -.115E+03 0.106E+03 0.268E+01 -.927E+00 -.363E+01 0.694E-04 -.349E-04 -.140E-03 -.756E+02 -.630E+02 0.262E+03 0.112E+03 0.596E+02 -.272E+03 -.362E+02 0.339E+01 0.925E+01 0.664E-04 -.634E-04 0.407E-04 0.101E+03 -.497E+02 -.125E+03 -.108E+03 0.455E+02 0.143E+03 0.618E+01 0.432E+01 -.187E+02 0.176E-04 -.742E-04 0.171E-03 0.714E+02 -.112E+03 0.242E+03 -.373E+02 0.102E+03 -.239E+03 -.337E+02 0.937E+01 -.240E+01 -.295E-05 -.216E-03 0.761E-04 0.243E+03 -.227E+03 -.469E+02 -.227E+03 0.260E+03 0.362E+02 -.153E+02 -.328E+02 0.104E+02 0.116E-03 -.306E-03 0.162E-03 -.326E+02 0.109E+02 0.287E+03 0.165E+02 -.403E+02 -.300E+03 0.158E+02 0.291E+02 0.137E+02 0.556E-04 -.909E-04 -.257E-03 -.239E+03 0.558E+02 -.517E+02 0.244E+03 -.569E+02 0.563E+02 -.385E+01 0.817E+00 -.370E+01 0.659E-04 -.201E-03 -.922E-04 -.102E+03 -.105E+03 0.276E+03 0.981E+02 0.678E+02 -.284E+03 0.391E+01 0.384E+02 0.684E+01 -.315E-04 -.111E-03 -.131E-03 -.338E+03 -.195E+03 -.359E+02 0.369E+03 0.182E+03 0.203E+02 -.267E+02 0.179E+02 0.179E+02 -.173E-03 -.107E-03 0.535E-04 0.421E+01 0.730E+02 -.835E+01 -.378E+01 -.765E+02 0.805E+01 0.537E-01 0.440E+01 -.655E-01 -.101E-03 -.873E-05 0.393E-04 0.104E+03 0.268E+02 -.212E+03 -.103E+03 -.376E+02 0.214E+03 -.167E+00 0.947E+01 -.237E+01 -.696E-04 0.106E-03 -.220E-04 0.798E+02 -.202E+03 0.109E+03 -.130E+03 0.238E+03 -.138E+03 0.289E+02 -.227E+02 0.150E+01 -.912E-04 0.863E-04 -.133E-03 -.441E+02 0.125E+03 -.681E+01 0.412E+02 -.123E+03 0.939E+01 0.440E+01 -.308E+00 0.380E+00 0.390E-04 -.170E-04 -.266E-05 -.824E+02 0.853E+02 -.216E+03 0.701E+02 -.918E+02 0.222E+03 0.126E+02 0.549E+01 -.599E+01 0.795E-04 -.566E-05 -.951E-04 -.761E+02 0.190E+03 0.106E+03 0.615E+02 -.191E+03 -.112E+03 0.152E+02 0.598E+00 0.624E+01 -.194E-05 0.153E-03 0.798E-04 0.457E+02 0.277E+02 -.723E+02 -.473E+02 -.303E+02 0.764E+02 0.151E+01 0.268E+01 -.424E+01 -.307E-05 0.775E-06 0.275E-04 0.104E+02 -.743E+02 -.420E+02 -.918E+01 0.789E+02 0.437E+02 -.126E+01 -.476E+01 -.172E+01 0.307E-05 -.178E-04 0.274E-04 0.450E+02 -.479E+02 0.794E+02 -.509E+02 0.513E+02 -.834E+02 0.591E+01 -.347E+01 0.409E+01 0.952E-06 -.887E-05 -.107E-04 0.278E+02 0.642E+02 -.496E+02 -.285E+02 -.666E+02 0.547E+02 0.663E+00 0.227E+01 -.491E+01 0.182E-04 -.387E-05 0.207E-04 -.356E+02 0.599E+02 0.344E+02 0.405E+02 -.617E+02 -.364E+02 -.476E+01 0.182E+01 0.194E+01 0.311E-04 -.160E-04 0.441E-05 0.508E+02 0.598E+02 0.422E+02 -.551E+02 -.618E+02 -.459E+02 0.395E+01 0.185E+01 0.340E+01 0.104E-04 -.604E-05 -.243E-05 0.726E+02 0.152E+02 0.470E+02 -.764E+02 -.147E+02 -.506E+02 0.384E+01 -.471E+00 0.366E+01 0.280E-04 0.116E-04 0.475E-05 0.575E+02 0.409E+02 -.475E+02 -.597E+02 -.426E+02 0.519E+02 0.220E+01 0.179E+01 -.449E+01 0.181E-04 0.255E-04 0.184E-04 0.381E+01 0.673E+02 0.278E+02 -.601E+00 -.711E+02 -.294E+02 -.330E+01 0.382E+01 0.170E+01 0.136E-04 0.220E-04 0.962E-06 0.654E+02 -.614E+02 0.951E+02 -.706E+02 0.660E+02 -.102E+03 0.475E+01 -.426E+01 0.603E+01 0.217E-05 -.254E-04 -.119E-04 0.114E+03 0.403E+00 -.483E+02 -.122E+03 -.249E+01 0.523E+02 0.753E+01 0.193E+01 -.377E+01 0.131E-04 -.293E-04 0.348E-04 -.783E+01 -.343E+02 0.503E+02 0.860E+01 0.354E+02 -.544E+02 0.491E-01 -.609E+00 0.335E+01 0.109E-04 -.181E-05 -.356E-05 0.934E+01 -.645E+02 -.298E+02 -.904E+01 0.700E+02 0.340E+02 -.213E+00 -.305E+01 -.246E+01 -.540E-05 -.148E-06 0.209E-04 -.874E+01 0.388E+02 -.771E+01 0.111E+02 -.410E+02 0.988E+01 -.139E+01 0.230E+01 -.173E+01 -.663E-06 -.207E-04 -.465E-05 -.242E+01 0.269E+02 0.614E+02 0.210E+01 -.309E+02 -.731E+02 0.192E+00 0.151E+01 0.445E+01 0.598E-06 -.688E-05 -.482E-04 0.268E+02 0.606E+02 -.303E+01 -.285E+02 -.624E+02 0.213E+01 0.176E+01 0.198E+01 0.130E+01 0.253E-05 -.569E-05 -.724E-05 -.151E+02 0.426E+02 -.317E+02 0.172E+02 -.438E+02 0.327E+02 -.256E+01 0.120E+01 -.874E+00 -.158E-04 0.126E-05 -.177E-04 0.888E+02 -.128E+02 -.264E+02 -.956E+02 0.148E+02 0.254E+02 0.695E+01 -.151E+01 0.147E+01 -.298E-04 0.222E-04 -.128E-05 -.258E+02 -.382E+02 -.800E+02 0.299E+02 0.425E+02 0.852E+02 -.447E+01 -.369E+01 -.477E+01 0.404E-05 0.411E-04 0.151E-04 -.332E+02 -.301E+02 0.519E+02 0.324E+02 0.308E+02 -.533E+02 -.305E+01 -.702E+00 0.136E+01 -.647E-05 0.159E-04 -.513E-04 -.488E+02 0.181E+01 -.506E+02 0.887E+02 -.187E+02 0.916E+02 -.127E+02 0.571E+01 -.110E+02 -.168E-04 0.958E-05 -.995E-05 -.264E+02 -.317E+01 -.849E+02 0.264E+02 0.296E+01 0.892E+02 0.393E+00 0.968E+00 -.485E+01 -.140E-04 0.806E-05 0.179E-04 -.877E+02 0.201E+02 -.288E+01 0.890E+02 -.197E+02 0.283E+01 -.276E+01 0.192E+01 0.921E+00 -.203E-04 -.649E-05 -.128E-04 -.320E+02 -.621E+02 0.819E+02 0.348E+02 0.692E+02 -.854E+02 -.272E+01 -.688E+01 0.364E+01 0.189E-05 -.601E-05 -.555E-04 0.108E+02 -.922E+01 -.950E+02 -.109E+02 0.749E+01 0.111E+03 0.333E+00 0.684E+00 -.803E+01 -.104E-04 0.109E-04 0.703E-04 0.320E+02 0.411E+02 0.308E+01 -.413E+02 -.630E+02 -.144E+02 0.287E+01 0.890E+01 0.436E+01 -.992E-06 -.220E-04 -.695E-05 0.419E+02 -.719E+02 -.150E+02 -.466E+02 0.806E+02 0.128E+02 0.292E+01 -.603E+01 0.830E+00 -.247E-04 0.356E-04 0.153E-04 0.116E+02 -.862E+02 0.156E+02 -.122E+02 0.924E+02 -.181E+02 0.377E-01 -.515E+01 0.240E+01 -.853E-05 -.280E-04 0.168E-04 0.565E+01 -.381E+02 -.759E+02 -.538E+01 0.386E+02 0.815E+02 -.761E-01 -.596E+00 -.547E+01 -.792E-05 -.125E-04 0.451E-04 0.638E+02 -.145E+02 0.925E+00 -.695E+02 0.116E+02 -.238E+01 0.491E+01 0.275E+01 0.127E+01 -.863E-05 -.129E-04 0.127E-04 -.296E+02 -.919E+02 0.862E+02 0.309E+02 0.976E+02 -.909E+02 -.137E+01 -.629E+01 0.451E+01 -.424E-05 -.364E-05 -.590E-04 -.455E+02 -.880E+02 -.637E+02 0.461E+02 0.908E+02 0.661E+02 -.849E+00 -.481E+01 -.425E+01 -.172E-04 0.289E-05 0.433E-04 -.481E+02 0.142E+02 0.533E+02 0.488E+02 -.145E+02 -.560E+02 -.604E+00 -.179E+00 0.294E+01 0.474E-05 0.375E-06 -.710E-05 -.737E+02 0.267E+02 -.193E+02 0.768E+02 -.278E+02 0.215E+02 -.269E+01 0.802E+00 -.178E+01 -.132E-04 -.105E-04 -.103E-04 0.363E+02 0.474E+02 0.190E+01 -.388E+02 -.487E+02 -.103E+01 0.260E+01 0.132E+01 -.859E+00 -.962E-05 0.740E-06 0.946E-06 0.571E+01 0.375E+01 0.550E+02 -.609E+01 -.255E+01 -.567E+02 0.600E+00 -.150E+01 0.232E+01 0.267E-05 0.100E-04 -.527E-05 0.326E+02 -.485E+00 -.308E+02 -.357E+02 0.320E+01 0.310E+02 0.265E+01 -.210E+01 -.146E+00 0.971E-05 -.457E-05 -.539E-05 0.159E+02 0.598E+02 -.254E+02 -.168E+02 -.622E+02 0.257E+02 0.106E+01 0.278E+01 -.218E+00 0.143E-04 0.526E-05 -.342E-04 -.301E+02 -.591E+02 -.580E+02 0.317E+02 0.677E+02 0.604E+02 -.128E+01 -.751E+01 -.197E+01 0.103E-04 0.372E-04 0.514E-05 -.776E+02 0.590E+02 -.443E+02 0.831E+02 -.631E+02 0.457E+02 -.561E+01 0.424E+01 -.133E+01 0.321E-04 -.130E-04 -.190E-04 -.712E+02 0.144E+02 0.656E+02 0.761E+02 -.130E+02 -.702E+02 -.509E+01 -.132E+01 0.471E+01 0.164E-04 0.357E-04 -.371E-06 -.358E+02 0.849E+02 -.304E+02 0.375E+02 -.899E+02 0.343E+02 -.189E+01 0.532E+01 -.399E+01 -.317E-06 0.257E-04 0.191E-04 ----------------------------------------------------------------------------------------------- 0.270E+02 -.538E+02 -.260E+02 -.270E-12 -.369E-12 -.426E-13 -.270E+02 0.537E+02 0.260E+02 0.997E-04 -.104E-02 0.288E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.61447 10.50644 5.05229 -0.026314 0.145470 0.245461 8.20976 7.90476 4.32515 0.064014 -0.059654 0.140374 4.29879 9.08861 3.57173 0.046719 -0.051186 -0.045400 19.21075 13.08454 7.16358 1.565091 -6.310348 0.340343 16.47286 11.64192 7.43304 7.525137 10.454966 0.524876 17.69665 15.51380 7.13573 -1.593750 1.345092 0.731712 8.21202 9.75089 4.43902 1.122533 0.485238 0.782200 5.23803 10.69096 3.84535 -0.334910 0.039043 -0.423106 10.92135 10.79523 5.61422 -0.728466 -4.092532 -1.160483 13.61150 9.56967 5.35846 -3.886730 0.409751 5.953394 11.38060 8.36951 7.48214 0.754088 0.578755 -1.508944 18.16498 11.54183 6.59176 -0.749134 1.832126 -0.772477 19.03858 14.69191 6.40757 0.097082 -3.519689 -0.072542 18.91874 8.36173 6.37153 -0.459254 1.614383 -1.170287 16.97323 6.48755 5.35803 -1.884640 -1.423688 -2.946453 16.79968 7.40533 8.26436 -0.367334 -1.530241 -1.073342 8.63566 10.41872 2.98674 -0.116526 0.042812 -0.102920 9.36330 10.15134 5.60525 -0.487181 0.090732 -0.167960 5.97725 11.20984 2.42149 0.370168 -0.426796 0.780488 4.15739 11.90510 4.23291 0.565143 0.126371 -0.259181 17.91069 11.71592 4.94100 -0.227000 -0.322507 0.271654 18.66111 9.98278 6.67541 0.383327 -0.257877 0.934949 19.01654 14.27600 4.81809 -0.318183 1.222214 -1.275198 20.43419 15.33753 6.66830 3.648963 4.788113 2.247799 11.96989 9.43234 6.14692 0.480161 0.839107 -0.372059 10.55109 9.23829 8.72226 0.279345 -1.310589 -0.920263 13.87200 11.29186 5.42200 -21.542779 12.743393 -28.358322 17.47878 7.42898 6.60407 1.468332 1.833920 2.959394 17.85933 7.74228 9.54342 0.314038 -0.978731 -0.098992 17.96446 5.21612 4.75137 0.673941 -0.445385 0.107057 6.28546 9.93506 5.93960 -0.053643 0.074053 -0.063955 6.88136 11.52315 5.40804 -0.015959 -0.166591 -0.031215 7.89166 10.83989 2.50326 0.070580 -0.045615 0.096887 8.06547 7.45442 5.31331 -0.039352 -0.103035 0.124290 9.16852 7.54493 3.93230 0.108751 0.019354 -0.036660 7.42573 7.54975 3.66070 -0.319130 -0.206945 -0.259370 3.50173 9.19576 2.81543 0.075507 -0.003346 0.088611 3.84212 8.72918 4.51040 0.005513 0.023013 -0.079644 4.99035 8.30105 3.22273 -0.095991 0.064646 0.029571 5.44097 11.66743 1.77726 -0.472506 0.373996 -0.503405 3.32988 11.66286 4.65079 -0.474682 -0.162357 0.240920 10.99476 11.08813 4.20100 0.819019 0.488861 -0.744907 10.98153 11.85473 6.46229 0.083868 2.360542 1.810464 14.34121 8.58432 6.15695 0.971589 0.096322 0.429775 13.57756 9.16870 4.18387 -0.133844 -2.530297 -7.219187 10.45650 7.34515 6.85485 0.152746 0.227862 0.404609 12.67098 7.75098 7.96776 -0.389229 -0.001644 0.172979 9.58183 9.47336 8.52923 0.149858 0.474447 0.521734 11.13317 9.75276 9.35948 -0.401225 0.622327 0.436485 14.98972 11.48096 4.87325 -3.854004 0.020596 -0.068332 14.36355 11.05192 5.88217 27.228612 -11.153821 29.953805 19.11926 12.88130 8.26653 0.337130 0.756140 -0.511383 20.19546 12.38343 6.81940 -1.489656 2.326373 0.873484 18.23748 12.53787 4.53476 0.046769 0.202932 0.080370 16.45071 11.55057 8.37473 0.283228 -1.047053 7.559168 16.21005 10.91597 7.05845 -6.382367 -13.010647 -6.939741 16.03006 12.53837 7.27562 -1.736661 2.690010 -1.352182 17.69287 16.48799 6.67871 -0.536915 1.048667 -0.151048 17.73471 15.62989 8.22159 0.192598 -0.012259 0.132023 16.78388 14.99860 6.89127 -0.798263 -0.178178 -0.189034 19.18430 15.07896 4.27397 -0.066918 -0.607814 -0.193810 20.53332 16.11230 7.35247 -0.174850 -2.025177 -1.883304 19.23351 8.37023 4.89325 0.051178 -0.401557 0.284427 20.07806 7.98564 7.16447 0.393244 -0.332351 0.433868 15.70148 5.83925 5.81664 0.074213 0.016558 0.015913 16.67455 7.32703 4.10161 0.222635 -0.304431 0.594959 15.69168 8.33309 8.33907 -0.464406 0.618450 0.119432 16.28503 5.98724 8.38741 0.141176 0.328399 0.124337 18.03172 8.68820 9.78204 0.324631 1.152337 0.431794 18.66676 7.14553 9.72247 -0.078767 0.129243 0.065201 18.71220 5.41285 4.08159 -0.203284 0.043484 0.088003 18.25552 4.43542 5.35322 -0.187075 0.272242 -0.177705 ----------------------------------------------------------------------------------- total drift: -0.002484 -0.038987 -0.004220 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -370.5132099360 eV energy without entropy= -370.5248058587 energy(sigma->0) = -370.51707524 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.673 1.500 0.013 2.185 2 0.674 1.519 0.018 2.211 3 0.671 1.499 0.017 2.186 4 0.679 1.430 0.011 2.121 5 0.723 1.761 0.030 2.514 6 0.682 1.578 0.018 2.279 7 0.669 0.956 0.326 1.950 8 0.672 0.957 0.315 1.945 9 0.694 0.984 0.256 1.934 10 0.718 1.063 0.249 2.030 11 0.675 0.950 0.218 1.843 12 0.663 0.929 0.321 1.912 13 0.696 1.099 0.432 2.227 14 0.676 0.960 0.266 1.903 15 0.682 1.016 0.275 1.973 16 0.684 0.990 0.236 1.909 17 1.244 2.948 0.010 4.202 18 1.237 2.946 0.005 4.188 19 1.241 2.959 0.010 4.210 20 1.244 2.950 0.011 4.205 21 1.242 2.947 0.010 4.200 22 1.229 2.978 0.004 4.211 23 1.251 2.944 0.011 4.206 24 1.249 2.954 0.010 4.214 25 0.972 2.135 0.005 3.112 26 0.955 2.252 0.013 3.220 27 1.050 2.275 0.034 3.359 28 0.980 2.228 0.007 3.215 29 0.965 2.258 0.015 3.238 30 0.967 2.223 0.014 3.204 31 0.159 0.002 0.000 0.161 32 0.157 0.002 0.000 0.159 33 0.148 0.006 0.000 0.154 34 0.163 0.002 0.000 0.165 35 0.161 0.002 0.000 0.164 36 0.165 0.002 0.000 0.167 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.160 0.002 0.000 0.163 40 0.159 0.006 0.000 0.166 41 0.158 0.006 0.000 0.165 42 0.157 0.001 0.000 0.158 43 0.169 0.001 0.000 0.170 44 0.154 0.001 0.000 0.155 45 0.191 0.001 0.000 0.192 46 0.149 0.001 0.000 0.149 47 0.149 0.001 0.000 0.150 48 0.159 0.004 0.000 0.163 49 0.162 0.004 0.000 0.167 50 0.120 0.002 0.000 0.121 51 0.304 0.017 0.001 0.322 52 0.155 0.002 0.000 0.158 53 0.136 0.001 0.000 0.137 54 0.151 0.006 0.000 0.157 55 0.201 0.004 0.000 0.205 56 0.233 0.006 0.000 0.240 57 0.181 0.003 0.000 0.184 58 0.166 0.002 0.000 0.169 59 0.161 0.002 0.000 0.163 60 0.165 0.002 0.000 0.167 61 0.152 0.005 0.000 0.157 62 0.136 0.004 0.000 0.140 63 0.150 0.001 0.000 0.150 64 0.156 0.001 0.000 0.157 65 0.152 0.001 0.000 0.152 66 0.147 0.001 0.000 0.147 67 0.156 0.001 0.000 0.157 68 0.149 0.001 0.000 0.150 69 0.168 0.005 0.000 0.173 70 0.160 0.004 0.000 0.164 71 0.160 0.004 0.000 0.164 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.61 56.31 3.17 93.09 total amount of memory used by VASP MPI-rank0 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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): 655.899 User time (sec): 594.348 System time (sec): 61.551 Elapsed time (sec): 658.544 Maximum memory used (kb): 1292524. Average memory used (kb): N/A Minor page faults: 348122 Major page faults: 0 Voluntary context switches: 11847