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 01:10:20 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 0.221 0.526 0.335- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.640 0.640 0.477- 53 1.10 52 1.10 13 1.86 12 1.86 5 0.546 0.584 0.484- 56 1.09 55 1.09 57 1.10 12 1.84 6 0.589 0.777 0.477- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.174 0.534 0.254- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.454 0.472 0.368- 45 1.48 44 1.50 25 1.73 27 1.73 11 0.381 0.421 0.495- 47 1.49 46 1.49 26 1.72 25 1.75 12 0.601 0.577 0.430- 22 1.64 21 1.66 5 1.84 4 1.86 13 0.637 0.727 0.432- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.630 0.423 0.426- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.565 0.322 0.355- 65 1.49 66 1.49 30 1.72 28 1.76 16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.287 0.522 0.196- 33 0.98 7 1.65 18 0.315 0.509 0.365- 9 1.65 7 1.65 19 0.199 0.560 0.160- 40 0.97 8 1.68 20 0.139 0.595 0.281- 41 0.97 8 1.67 21 0.597 0.585 0.320- 54 0.98 12 1.66 22 0.620 0.501 0.453- 12 1.64 14 1.64 23 0.633 0.716 0.322- 61 0.97 13 1.68 24 0.685 0.768 0.448- 62 0.97 13 1.67 25 0.401 0.475 0.412- 10 1.73 9 1.75 11 1.75 26 0.351 0.459 0.580- 48 1.02 49 1.02 11 1.72 27 0.472 0.554 0.369- 51 1.02 50 1.02 10 1.73 28 0.585 0.371 0.444- 14 1.73 15 1.76 16 1.76 29 0.595 0.387 0.637- 69 1.02 70 1.02 16 1.72 30 0.600 0.259 0.318- 71 1.02 72 1.02 15 1.72 31 0.209 0.497 0.394- 1 1.10 32 0.229 0.577 0.360- 1 1.10 33 0.262 0.542 0.165- 17 0.98 34 0.268 0.373 0.352- 2 1.10 35 0.305 0.377 0.260- 2 1.10 36 0.246 0.379 0.242- 2 1.10 37 0.116 0.461 0.187- 3 1.10 38 0.127 0.437 0.299- 3 1.10 39 0.165 0.415 0.213- 3 1.10 40 0.180 0.583 0.117- 19 0.97 41 0.110 0.583 0.307- 20 0.97 42 0.383 0.558 0.280- 9 1.49 43 0.365 0.597 0.431- 9 1.49 44 0.479 0.422 0.423- 10 1.50 45 0.458 0.456 0.273- 10 1.48 46 0.349 0.372 0.454- 11 1.49 47 0.420 0.387 0.533- 11 1.49 48 0.320 0.475 0.569- 26 1.02 49 0.368 0.489 0.623- 26 1.02 50 0.499 0.568 0.331- 27 1.02 51 0.478 0.576 0.429- 27 1.02 52 0.635 0.641 0.550- 4 1.10 53 0.674 0.621 0.465- 4 1.10 54 0.610 0.627 0.298- 21 0.98 55 0.544 0.573 0.555- 5 1.09 56 0.527 0.544 0.452- 5 1.09 57 0.529 0.632 0.468- 5 1.10 58 0.589 0.828 0.448- 6 1.10 59 0.591 0.783 0.550- 6 1.10 60 0.557 0.753 0.462- 6 1.10 61 0.641 0.753 0.284- 23 0.97 62 0.685 0.803 0.493- 24 0.97 63 0.642 0.419 0.329- 14 1.50 64 0.669 0.403 0.481- 14 1.49 65 0.523 0.290 0.388- 15 1.49 66 0.557 0.365 0.276- 15 1.49 67 0.523 0.417 0.557- 16 1.49 68 0.543 0.299 0.562- 16 1.49 69 0.602 0.435 0.652- 29 1.02 70 0.622 0.358 0.650- 29 1.02 71 0.625 0.271 0.274- 30 1.02 72 0.610 0.222 0.359- 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) 0.220901600 0.525815620 0.335461770 0.272871380 0.395637180 0.286600120 0.142662910 0.454587680 0.236715730 0.639733620 0.640236560 0.477127290 0.546240190 0.584113180 0.483537220 0.589369310 0.777107930 0.477076370 0.274854620 0.488822590 0.293660380 0.174228130 0.534291180 0.254440180 0.366294540 0.538015880 0.369601560 0.453918320 0.472045380 0.368336800 0.380514440 0.420990520 0.494547790 0.601133210 0.576640910 0.430183720 0.636995490 0.726664640 0.432365820 0.630084490 0.423404520 0.425764020 0.565357920 0.321893600 0.355337560 0.560028110 0.368026490 0.550060830 0.287420650 0.521916340 0.195842310 0.314794110 0.509194210 0.364556950 0.198721730 0.560213280 0.160190660 0.138861070 0.595365290 0.281374820 0.597067350 0.584577130 0.320317580 0.619554110 0.501337110 0.453470590 0.632653750 0.715838670 0.321862050 0.684556460 0.768059850 0.448017170 0.400636490 0.474910010 0.411652160 0.351495320 0.458690840 0.579643860 0.472367240 0.554245000 0.368999420 0.584777540 0.371422480 0.443911400 0.595384780 0.386784910 0.637069930 0.600205700 0.259340260 0.317831690 0.209293130 0.497192750 0.393925230 0.228749100 0.576647650 0.359621780 0.261902190 0.542028190 0.165074390 0.267712780 0.372659750 0.352437200 0.304585920 0.376600850 0.259846160 0.246094940 0.378542610 0.241911750 0.116150330 0.460780130 0.186650890 0.127126280 0.436838240 0.298903880 0.165068770 0.414783190 0.213092190 0.180201400 0.583231000 0.116952920 0.110476170 0.583058760 0.307460360 0.382644150 0.558000220 0.279863360 0.365182790 0.596822950 0.430711470 0.479497210 0.421961260 0.422578780 0.457622960 0.455574990 0.272770450 0.349220680 0.371793060 0.453830120 0.420140280 0.386698760 0.533262300 0.319938450 0.475192140 0.568537310 0.367512210 0.489087970 0.623484470 0.499030980 0.567761540 0.330787540 0.477691570 0.576152330 0.429413000 0.635141770 0.641496160 0.550104860 0.673597290 0.621374550 0.464776670 0.609729390 0.626694450 0.297980900 0.543825950 0.572863620 0.554536210 0.527469420 0.543746330 0.452402300 0.529218570 0.631539250 0.468477420 0.588594930 0.827547910 0.447690680 0.591406550 0.782637720 0.550025840 0.557283350 0.752985050 0.461909170 0.640651500 0.753279330 0.283939370 0.684904060 0.803081370 0.492649030 0.641651350 0.418547430 0.328972230 0.669311490 0.403264530 0.480537050 0.523482410 0.290211720 0.388224430 0.557052580 0.365019130 0.275898090 0.523024000 0.417457370 0.557100890 0.542896160 0.298602220 0.562133330 0.601892980 0.435406570 0.652310370 0.622407050 0.357686350 0.650489990 0.624845870 0.270552890 0.273789320 0.609764270 0.221711460 0.359186660 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) 0.22090160 0.52581562 0.33546177 0.27287138 0.39563718 0.28660012 0.14266291 0.45458768 0.23671573 0.63973362 0.64023656 0.47712729 0.54624019 0.58411318 0.48353722 0.58936931 0.77710793 0.47707637 0.27485462 0.48882259 0.29366038 0.17422813 0.53429118 0.25444018 0.36629454 0.53801588 0.36960156 0.45391832 0.47204538 0.36833680 0.38051444 0.42099052 0.49454779 0.60113321 0.57664091 0.43018372 0.63699549 0.72666464 0.43236582 0.63008449 0.42340452 0.42576402 0.56535792 0.32189360 0.35533756 0.56002811 0.36802649 0.55006083 0.28742065 0.52191634 0.19584231 0.31479411 0.50919421 0.36455695 0.19872173 0.56021328 0.16019066 0.13886107 0.59536529 0.28137482 0.59706735 0.58457713 0.32031758 0.61955411 0.50133711 0.45347059 0.63265375 0.71583867 0.32186205 0.68455646 0.76805985 0.44801717 0.40063649 0.47491001 0.41165216 0.35149532 0.45869084 0.57964386 0.47236724 0.55424500 0.36899942 0.58477754 0.37142248 0.44391140 0.59538478 0.38678491 0.63706993 0.60020570 0.25934026 0.31783169 0.20929313 0.49719275 0.39392523 0.22874910 0.57664765 0.35962178 0.26190219 0.54202819 0.16507439 0.26771278 0.37265975 0.35243720 0.30458592 0.37660085 0.25984616 0.24609494 0.37854261 0.24191175 0.11615033 0.46078013 0.18665089 0.12712628 0.43683824 0.29890388 0.16506877 0.41478319 0.21309219 0.18020140 0.58323100 0.11695292 0.11047617 0.58305876 0.30746036 0.38264415 0.55800022 0.27986336 0.36518279 0.59682295 0.43071147 0.47949721 0.42196126 0.42257878 0.45762296 0.45557499 0.27277045 0.34922068 0.37179306 0.45383012 0.42014028 0.38669876 0.53326230 0.31993845 0.47519214 0.56853731 0.36751221 0.48908797 0.62348447 0.49903098 0.56776154 0.33078754 0.47769157 0.57615233 0.42941300 0.63514177 0.64149616 0.55010486 0.67359729 0.62137455 0.46477667 0.60972939 0.62669445 0.29798090 0.54382595 0.57286362 0.55453621 0.52746942 0.54374633 0.45240230 0.52921857 0.63153925 0.46847742 0.58859493 0.82754791 0.44769068 0.59140655 0.78263772 0.55002584 0.55728335 0.75298505 0.46190917 0.64065150 0.75327933 0.28393937 0.68490406 0.80308137 0.49264903 0.64165135 0.41854743 0.32897223 0.66931149 0.40326453 0.48053705 0.52348241 0.29021172 0.38822443 0.55705258 0.36501913 0.27589809 0.52302400 0.41745737 0.55710089 0.54289616 0.29860222 0.56213333 0.60189298 0.43540657 0.65231037 0.62240705 0.35768635 0.65048999 0.62484587 0.27055289 0.27378932 0.60976427 0.22171146 0.35918666 position of ions in cartesian coordinates (Angst): 6.62704800 10.51631240 5.03192655 8.18614140 7.91274360 4.29900180 4.27988730 9.09175360 3.55073595 19.19200860 12.80473120 7.15690935 16.38720570 11.68226360 7.25305830 17.68107930 15.54215860 7.15614555 8.24563860 9.77645180 4.40490570 5.22684390 10.68582360 3.81660270 10.98883620 10.76031760 5.54402340 13.61754960 9.44090760 5.52505200 11.41543320 8.41981040 7.41821685 18.03399630 11.53281820 6.45275580 19.10986470 14.53329280 6.48548730 18.90253470 8.46809040 6.38646030 16.96073760 6.43787200 5.33006340 16.80084330 7.36052980 8.25091245 8.62261950 10.43832680 2.93763465 9.44382330 10.18388420 5.46835425 5.96165190 11.20426560 2.40285990 4.16583210 11.90730580 4.22062230 17.91202050 11.69154260 4.80476370 18.58662330 10.02674220 6.80205885 18.97961250 14.31677340 4.82793075 20.53669380 15.36119700 6.72025755 12.01909470 9.49820020 6.17478240 10.54485960 9.17381680 8.69465790 14.17101720 11.08490000 5.53499130 17.54332620 7.42844960 6.65867100 17.86154340 7.73569820 9.55604895 18.00617100 5.18680520 4.76747535 6.27879390 9.94385500 5.90887845 6.86247300 11.53295300 5.39432670 7.85706570 10.84056380 2.47611585 8.03138340 7.45319500 5.28655800 9.13757760 7.53201700 3.89769240 7.38284820 7.57085220 3.62867625 3.48450990 9.21560260 2.79976335 3.81378840 8.73676480 4.48355820 4.95206310 8.29566380 3.19638285 5.40604200 11.66462000 1.75429380 3.31428510 11.66117520 4.61190540 11.47932450 11.16000440 4.19795040 10.95548370 11.93645900 6.46067205 14.38491630 8.43922520 6.33868170 13.72868880 9.11149980 4.09155675 10.47662040 7.43586120 6.80745180 12.60420840 7.73397520 7.99893450 9.59815350 9.50384280 8.52805965 11.02536630 9.78175940 9.35226705 14.97092940 11.35523080 4.96181310 14.33074710 11.52304660 6.44119500 19.05425310 12.82992320 8.25157290 20.20791870 12.42749100 6.97165005 18.29188170 12.53388900 4.46971350 16.31477850 11.45727240 8.31804315 15.82408260 10.87492660 6.78603450 15.87655710 12.63078500 7.02716130 17.65784790 16.55095820 6.71536020 17.74219650 15.65275440 8.25038760 16.71850050 15.05970100 6.92863755 19.21954500 15.06558660 4.25909055 20.54712180 16.06162740 7.38973545 19.24954050 8.37094860 4.93458345 20.07934470 8.06529060 7.20805575 15.70447230 5.80423440 5.82336645 16.71157740 7.30038260 4.13847135 15.69072000 8.34914740 8.35651335 16.28688480 5.97204440 8.43199995 18.05678940 8.70813140 9.78465555 18.67221150 7.15372700 9.75734985 18.74537610 5.41105780 4.10683980 18.29292810 4.43422920 5.38779990 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2387 Maximum index for augmentation-charges 1431 (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) : 0.1453461E+04 (-0.4426138E+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 = 15348.33206199 -Hartree energ DENC = -20860.53412795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.72752212 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04316383 eigenvalues EBANDS = -1104.87159297 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1453.46065155 eV energy without entropy = 1453.50381537 energy(sigma->0) = 1453.47503949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222875E+04 (-0.1147482E+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 = 15348.33206199 -Hartree energ DENC = -20860.53412795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.72752212 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06269891 eigenvalues EBANDS = -2327.85229010 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.58581715 eV energy without entropy = 230.52311824 energy(sigma->0) = 230.56491751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5909255E+03 (-0.5875064E+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 = 15348.33206199 -Hartree energ DENC = -20860.53412795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.72752212 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03364462 eigenvalues EBANDS = -2918.74871537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.33966241 eV energy without entropy = -360.37330703 energy(sigma->0) = -360.35087728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7238259E+02 (-0.7209101E+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 = 15348.33206199 -Hartree energ DENC = -20860.53412795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.72752212 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03822353 eigenvalues EBANDS = -2991.13588764 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.72225577 eV energy without entropy = -432.76047930 energy(sigma->0) = -432.73499695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1640699E+01 (-0.1637899E+01) number of electron 183.9999977 magnetization augmentation part 8.2811235 magnetization Broyden mixing: rms(total) = 0.42708E+01 rms(broyden)= 0.42683E+01 rms(prec ) = 0.44302E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -20860.53412795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.72752212 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03861592 eigenvalues EBANDS = -2992.77697915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.36295489 eV energy without entropy = -434.40157081 energy(sigma->0) = -434.37582686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4584793E+02 (-0.1471180E+02) number of electron 183.9999983 magnetization augmentation part 6.3904745 magnetization Broyden mixing: rms(total) = 0.20856E+01 rms(broyden)= 0.20849E+01 rms(prec ) = 0.21240E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1547 1.1547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21288.65233879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.92784683 PAW double counting = 10154.84304741 -10009.35936904 entropy T*S EENTRO = 0.04809954 eigenvalues EBANDS = -2538.89607987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.51502634 eV energy without entropy = -388.56312588 energy(sigma->0) = -388.53105952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3468190E+01 (-0.1337190E+01) number of electron 183.9999984 magnetization augmentation part 6.1008829 magnetization Broyden mixing: rms(total) = 0.10429E+01 rms(broyden)= 0.10426E+01 rms(prec ) = 0.10683E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 1.2892 1.2892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21432.61966226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.11405022 PAW double counting = 15107.60273713 -14962.85623031 entropy T*S EENTRO = 0.03929620 eigenvalues EBANDS = -2398.90079502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.04683645 eV energy without entropy = -385.08613265 energy(sigma->0) = -385.05993519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1424715E+01 (-0.2934992E+00) number of electron 183.9999983 magnetization augmentation part 6.1968677 magnetization Broyden mixing: rms(total) = 0.43996E+00 rms(broyden)= 0.43987E+00 rms(prec ) = 0.45906E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4557 2.2305 1.0683 1.0683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21507.07830699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.07164068 PAW double counting = 17362.06543876 -17217.53700483 entropy T*S EENTRO = 0.03776286 eigenvalues EBANDS = -2326.75541964 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62212157 eV energy without entropy = -383.65988443 energy(sigma->0) = -383.63470919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5329221E+00 (-0.1433187E+00) number of electron 183.9999982 magnetization augmentation part 6.1701361 magnetization Broyden mixing: rms(total) = 0.13271E+00 rms(broyden)= 0.13257E+00 rms(prec ) = 0.15159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3208 2.2839 1.1190 0.9402 0.9402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21587.18382280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07185808 PAW double counting = 19017.01575603 -18872.78819445 entropy T*S EENTRO = 0.02175628 eigenvalues EBANDS = -2249.80032015 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08919943 eV energy without entropy = -383.11095571 energy(sigma->0) = -383.09645152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1022249E+00 (-0.1759223E-01) number of electron 183.9999983 magnetization augmentation part 6.1595269 magnetization Broyden mixing: rms(total) = 0.10181E+00 rms(broyden)= 0.10174E+00 rms(prec ) = 0.12004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 2.2413 1.2641 0.8687 1.0034 1.0034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21607.50973712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64439800 PAW double counting = 19129.46464913 -18985.21736417 entropy T*S EENTRO = 0.05270931 eigenvalues EBANDS = -2229.99539729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98697455 eV energy without entropy = -383.03968387 energy(sigma->0) = -383.00454432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.5811647E-02 (-0.4950369E-01) number of electron 183.9999983 magnetization augmentation part 6.1610630 magnetization Broyden mixing: rms(total) = 0.89647E-01 rms(broyden)= 0.89460E-01 rms(prec ) = 0.10381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1805 2.2640 1.3883 0.9988 0.9988 0.7166 0.7166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21621.58706043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86758079 PAW double counting = 19123.82419740 -18979.52590712 entropy T*S EENTRO = 0.04326724 eigenvalues EBANDS = -2216.17700838 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98116291 eV energy without entropy = -383.02443015 energy(sigma->0) = -382.99558532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2804623E-01 (-0.1206030E-01) number of electron 183.9999983 magnetization augmentation part 6.1562440 magnetization Broyden mixing: rms(total) = 0.90920E-01 rms(broyden)= 0.90732E-01 rms(prec ) = 0.10507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0419 2.2793 1.3176 0.9527 0.9527 0.8030 0.4941 0.4941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21631.19637770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08771060 PAW double counting = 19148.99485457 -19004.68200521 entropy T*S EENTRO = 0.05229874 eigenvalues EBANDS = -2206.78336526 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95311668 eV energy without entropy = -383.00541542 energy(sigma->0) = -382.97054959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.9372055E-02 (-0.9214231E-02) number of electron 183.9999983 magnetization augmentation part 6.1557378 magnetization Broyden mixing: rms(total) = 0.68441E-01 rms(broyden)= 0.68276E-01 rms(prec ) = 0.81683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0635 2.0766 1.7835 1.0589 1.0589 0.7421 0.7421 0.7200 0.3257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21633.08440478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11820482 PAW double counting = 19150.10528871 -19005.78903301 entropy T*S EENTRO = 0.05396696 eigenvalues EBANDS = -2204.92153491 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94374462 eV energy without entropy = -382.99771159 energy(sigma->0) = -382.96173361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1265232E-01 (-0.2317004E-02) number of electron 183.9999983 magnetization augmentation part 6.1536548 magnetization Broyden mixing: rms(total) = 0.46589E-01 rms(broyden)= 0.46345E-01 rms(prec ) = 0.59153E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1622 2.4784 2.4784 1.0951 1.0951 0.8556 0.8556 0.6507 0.6507 0.3002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21645.04784434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27747251 PAW double counting = 19111.77222406 -18967.41680298 entropy T*S EENTRO = 0.05091211 eigenvalues EBANDS = -2193.14082125 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93109230 eV energy without entropy = -382.98200441 energy(sigma->0) = -382.94806300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1058707E-01 (-0.2334219E-02) number of electron 183.9999983 magnetization augmentation part 6.1521244 magnetization Broyden mixing: rms(total) = 0.31232E-01 rms(broyden)= 0.31205E-01 rms(prec ) = 0.39289E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1526 2.6568 2.6568 1.0910 1.0910 0.6460 0.6460 0.9663 0.7330 0.7330 0.3062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21665.95138855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61181393 PAW double counting = 19100.82993382 -18956.42953674 entropy T*S EENTRO = 0.04962360 eigenvalues EBANDS = -2172.60471887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92050523 eV energy without entropy = -382.97012883 energy(sigma->0) = -382.93704643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1531732E-02 (-0.7552052E-03) number of electron 183.9999983 magnetization augmentation part 6.1509125 magnetization Broyden mixing: rms(total) = 0.16798E-01 rms(broyden)= 0.16719E-01 rms(prec ) = 0.23883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1668 3.0533 2.5948 0.6506 0.6506 1.0000 1.0000 1.0355 1.0355 0.7536 0.7536 0.3069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21674.51037781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72390853 PAW double counting = 19091.75365168 -18947.34403957 entropy T*S EENTRO = 0.05087546 eigenvalues EBANDS = -2164.16982284 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92203696 eV energy without entropy = -382.97291242 energy(sigma->0) = -382.93899545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7950793E-02 (-0.6878987E-03) number of electron 183.9999983 magnetization augmentation part 6.1491784 magnetization Broyden mixing: rms(total) = 0.32061E-01 rms(broyden)= 0.32014E-01 rms(prec ) = 0.37488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1778 3.4394 2.5170 1.2225 1.2225 1.0241 1.0241 0.6501 0.6501 0.8711 0.7310 0.4755 0.3067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21682.71447257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79756779 PAW double counting = 19073.97425754 -18929.55498847 entropy T*S EENTRO = 0.04989688 eigenvalues EBANDS = -2156.05601652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92998775 eV energy without entropy = -382.97988463 energy(sigma->0) = -382.94662005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6049133E-02 (-0.9923215E-03) number of electron 183.9999983 magnetization augmentation part 6.1495999 magnetization Broyden mixing: rms(total) = 0.11826E-01 rms(broyden)= 0.11674E-01 rms(prec ) = 0.15326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2541 4.1778 2.4279 2.1369 0.6513 0.6513 1.0500 1.0028 1.0028 0.8239 0.8239 0.8419 0.3072 0.4051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21689.47808035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85242461 PAW double counting = 19067.65892524 -18923.23612690 entropy T*S EENTRO = 0.05132369 eigenvalues EBANDS = -2149.35827076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93603689 eV energy without entropy = -382.98736058 energy(sigma->0) = -382.95314478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9907506E-02 (-0.3142211E-03) number of electron 183.9999983 magnetization augmentation part 6.1484751 magnetization Broyden mixing: rms(total) = 0.81675E-02 rms(broyden)= 0.81594E-02 rms(prec ) = 0.10158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 4.5817 2.4377 2.3085 0.6513 0.6513 1.0468 1.0468 1.1865 0.9548 0.9548 0.7734 0.7734 0.3071 0.3870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21696.86646865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90364427 PAW double counting = 19062.70278151 -18918.28041090 entropy T*S EENTRO = 0.05051893 eigenvalues EBANDS = -2142.02977714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94594439 eV energy without entropy = -382.99646333 energy(sigma->0) = -382.96278404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7176832E-02 (-0.1592900E-03) number of electron 183.9999983 magnetization augmentation part 6.1492331 magnetization Broyden mixing: rms(total) = 0.73599E-02 rms(broyden)= 0.73469E-02 rms(prec ) = 0.85461E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3093 4.9039 2.4405 2.4405 1.3411 1.3411 0.6507 0.6507 1.0185 1.0185 0.7685 0.7685 0.8034 0.8034 0.3072 0.3834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21699.64288281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90664233 PAW double counting = 19061.66836699 -18917.24519193 entropy T*S EENTRO = 0.05093744 eigenvalues EBANDS = -2139.26476084 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95312122 eV energy without entropy = -383.00405866 energy(sigma->0) = -382.97010037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6847209E-02 (-0.3896038E-04) number of electron 183.9999983 magnetization augmentation part 6.1490470 magnetization Broyden mixing: rms(total) = 0.47883E-02 rms(broyden)= 0.47854E-02 rms(prec ) = 0.56875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4199 6.1837 2.7181 2.4424 1.5263 1.5263 0.6503 0.6503 0.9893 0.9893 1.1157 0.8503 0.8503 0.8264 0.7072 0.3072 0.3849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21701.53541854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90705215 PAW double counting = 19067.40750439 -18922.98413438 entropy T*S EENTRO = 0.05083220 eigenvalues EBANDS = -2137.37957184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95996843 eV energy without entropy = -383.01080064 energy(sigma->0) = -382.97691250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5023894E-02 (-0.2829793E-04) number of electron 183.9999983 magnetization augmentation part 6.1490456 magnetization Broyden mixing: rms(total) = 0.38939E-02 rms(broyden)= 0.38927E-02 rms(prec ) = 0.45344E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4488 6.7034 2.8787 2.2796 1.9633 0.6506 0.6506 1.1517 1.1517 1.1993 1.1993 0.8835 0.8835 0.8115 0.8115 0.7194 0.3072 0.3846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21703.10430410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90433430 PAW double counting = 19069.25997091 -18924.83451119 entropy T*S EENTRO = 0.05086804 eigenvalues EBANDS = -2135.81511787 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96499233 eV energy without entropy = -383.01586036 energy(sigma->0) = -382.98194834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2999692E-02 (-0.2670477E-04) number of electron 183.9999983 magnetization augmentation part 6.1487729 magnetization Broyden mixing: rms(total) = 0.33326E-02 rms(broyden)= 0.33171E-02 rms(prec ) = 0.37755E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4852 7.1039 3.2924 2.3650 1.4943 1.4943 1.5105 1.1834 1.1834 0.6506 0.6506 1.0326 1.0326 0.8043 0.8043 0.7199 0.7199 0.3072 0.3845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21703.41519602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89853921 PAW double counting = 19069.81871368 -18925.39299194 entropy T*S EENTRO = 0.05064131 eigenvalues EBANDS = -2135.50146585 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96799202 eV energy without entropy = -383.01863333 energy(sigma->0) = -382.98487246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1979917E-02 (-0.1082971E-04) number of electron 183.9999983 magnetization augmentation part 6.1487397 magnetization Broyden mixing: rms(total) = 0.24582E-02 rms(broyden)= 0.24574E-02 rms(prec ) = 0.27584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5017 7.3856 3.5763 2.1534 2.1534 1.5130 1.5130 0.6506 0.6506 1.0577 1.0577 1.0248 1.0248 0.8383 0.8383 0.8390 0.8390 0.7255 0.3072 0.3845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21703.64462078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89445539 PAW double counting = 19071.14763564 -18926.72256392 entropy T*S EENTRO = 0.05067334 eigenvalues EBANDS = -2135.26931919 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96997194 eV energy without entropy = -383.02064528 energy(sigma->0) = -382.98686305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1134835E-02 (-0.3861848E-05) number of electron 183.9999983 magnetization augmentation part 6.1488089 magnetization Broyden mixing: rms(total) = 0.99988E-03 rms(broyden)= 0.99512E-03 rms(prec ) = 0.11872E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5583 7.5862 4.1461 2.2969 2.2969 2.0288 1.0945 1.0945 1.2876 1.2876 0.6506 0.6506 1.0540 1.0540 0.8209 0.8209 0.7875 0.7875 0.7293 0.3072 0.3845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21703.73439003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89124597 PAW double counting = 19071.40182446 -18926.97654027 entropy T*S EENTRO = 0.05074740 eigenvalues EBANDS = -2135.17776189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97110677 eV energy without entropy = -383.02185417 energy(sigma->0) = -382.98802257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.1065100E-02 (-0.5578394E-05) number of electron 183.9999983 magnetization augmentation part 6.1488236 magnetization Broyden mixing: rms(total) = 0.10045E-02 rms(broyden)= 0.10007E-02 rms(prec ) = 0.11253E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5909 8.0013 4.6195 2.5873 2.5873 1.4453 1.3946 1.3946 0.6506 0.6506 1.0612 1.0612 1.0745 1.0745 1.0153 1.0153 0.8057 0.8057 0.7368 0.7368 0.3072 0.3845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21703.83169599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88992988 PAW double counting = 19071.58066553 -18927.15549419 entropy T*S EENTRO = 0.05079815 eigenvalues EBANDS = -2135.08014284 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97217187 eV energy without entropy = -383.02297002 energy(sigma->0) = -382.98910459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3651545E-03 (-0.9253200E-06) number of electron 183.9999983 magnetization augmentation part 6.1487850 magnetization Broyden mixing: rms(total) = 0.64712E-03 rms(broyden)= 0.64690E-03 rms(prec ) = 0.72153E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6257 8.2861 4.8233 2.6600 2.6600 1.9006 1.9006 1.0615 1.0615 0.6506 0.6506 1.1919 1.1919 1.0683 1.0683 0.8145 0.8145 0.9629 0.7791 0.7791 0.7497 0.3072 0.3845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21703.88128738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88992626 PAW double counting = 19071.52216244 -18927.09704142 entropy T*S EENTRO = 0.05078476 eigenvalues EBANDS = -2135.03084928 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97253703 eV energy without entropy = -383.02332179 energy(sigma->0) = -382.98946528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1766926E-03 (-0.9171859E-06) number of electron 183.9999983 magnetization augmentation part 6.1487836 magnetization Broyden mixing: rms(total) = 0.73167E-03 rms(broyden)= 0.73050E-03 rms(prec ) = 0.82460E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6505 8.4291 5.3867 2.9074 2.4580 2.0249 2.0249 1.0758 1.0758 0.6506 0.6506 1.0845 1.0845 1.2290 1.1468 1.1468 0.8232 0.8232 0.8796 0.8796 0.7449 0.7449 0.3072 0.3845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21703.91660646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89001747 PAW double counting = 19071.40264470 -18926.97753831 entropy T*S EENTRO = 0.05080014 eigenvalues EBANDS = -2134.99579884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97271372 eV energy without entropy = -383.02351386 energy(sigma->0) = -382.98964710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1122443E-03 (-0.5745689E-06) number of electron 183.9999983 magnetization augmentation part 6.1487593 magnetization Broyden mixing: rms(total) = 0.17525E-03 rms(broyden)= 0.17004E-03 rms(prec ) = 0.20945E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6363 8.4740 5.4719 2.7619 2.4943 1.9732 1.9732 1.0804 1.0804 0.6506 0.6506 1.4085 1.2838 1.2838 1.1028 1.1028 0.8221 0.8221 0.8879 0.8879 0.8642 0.7511 0.7511 0.3072 0.3845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21703.92772540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89008008 PAW double counting = 19071.29331328 -18926.86827798 entropy T*S EENTRO = 0.05075836 eigenvalues EBANDS = -2134.98474189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97282596 eV energy without entropy = -383.02358432 energy(sigma->0) = -382.98974542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3754992E-04 (-0.1910751E-06) number of electron 183.9999983 magnetization augmentation part 6.1487565 magnetization Broyden mixing: rms(total) = 0.30455E-03 rms(broyden)= 0.30386E-03 rms(prec ) = 0.34282E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6677 8.4561 5.7445 2.9014 2.6428 2.2167 2.2167 1.5348 1.5348 1.0964 1.0964 0.6506 0.6506 1.0389 1.0389 1.1405 1.0615 1.0615 0.8207 0.8207 0.9316 0.8281 0.7576 0.7576 0.3072 0.3845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21703.92785131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88994468 PAW double counting = 19071.25999610 -18926.83494682 entropy T*S EENTRO = 0.05075107 eigenvalues EBANDS = -2134.98452482 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97286351 eV energy without entropy = -383.02361458 energy(sigma->0) = -382.98978053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.5576860E-04 (-0.2512280E-06) number of electron 183.9999983 magnetization augmentation part 6.1487822 magnetization Broyden mixing: rms(total) = 0.17196E-03 rms(broyden)= 0.17055E-03 rms(prec ) = 0.19654E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6875 8.6587 6.2012 3.5850 2.4413 2.4413 1.6913 1.6913 1.4387 1.1016 1.1016 0.6506 0.6506 1.2542 1.2542 1.0780 1.0780 0.9683 0.9683 0.8257 0.8257 0.8870 0.8870 0.7521 0.7521 0.3072 0.3845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21703.93414584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88983333 PAW double counting = 19071.10449617 -18926.67935147 entropy T*S EENTRO = 0.05076888 eigenvalues EBANDS = -2134.97828794 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97291928 eV energy without entropy = -383.02368816 energy(sigma->0) = -382.98984224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1648994E-04 (-0.8971316E-07) number of electron 183.9999983 magnetization augmentation part 6.1487808 magnetization Broyden mixing: rms(total) = 0.17366E-03 rms(broyden)= 0.17360E-03 rms(prec ) = 0.19455E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7103 8.6773 6.4916 3.9662 2.5779 2.4917 1.8349 1.8349 1.5972 1.1226 1.1226 0.6506 0.6506 1.0119 1.0119 1.1172 1.1172 1.1811 1.1811 0.8205 0.8205 0.9572 0.9572 0.7833 0.7548 0.7548 0.3072 0.3845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21703.94242472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88996038 PAW double counting = 19071.10805523 -18926.68293689 entropy T*S EENTRO = 0.05076757 eigenvalues EBANDS = -2134.97012492 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97293577 eV energy without entropy = -383.02370334 energy(sigma->0) = -382.98985829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1195067E-04 (-0.5706811E-07) number of electron 183.9999983 magnetization augmentation part 6.1487748 magnetization Broyden mixing: rms(total) = 0.80458E-04 rms(broyden)= 0.80104E-04 rms(prec ) = 0.88613E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7409 8.8288 6.9229 4.4034 2.8246 2.3003 2.0079 2.0079 1.4810 1.3377 1.3377 1.1147 1.1147 0.6506 0.6506 1.0947 1.0947 1.0992 1.0992 0.9546 0.9546 0.8223 0.8223 0.8149 0.8149 0.7502 0.7502 0.3072 0.3845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21703.94714787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89001776 PAW double counting = 19071.11691830 -18926.69182651 entropy T*S EENTRO = 0.05076242 eigenvalues EBANDS = -2134.96543941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97294772 eV energy without entropy = -383.02371014 energy(sigma->0) = -382.98986853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6518683E-05 (-0.3350588E-07) number of electron 183.9999983 magnetization augmentation part 6.1487748 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.33206199 -Hartree energ DENC = -21703.94730727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88996403 PAW double counting = 19071.13378776 -18926.70869117 entropy T*S EENTRO = 0.05076196 eigenvalues EBANDS = -2134.96523714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97295424 eV energy without entropy = -383.02371620 energy(sigma->0) = -382.98987489 -------------------------------------------------------------------------------------------------------- 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 -57.5562 2 -57.3961 3 -57.9464 4 -57.6387 5 -57.5170 6 -58.0448 7 -93.0331 8 -93.4981 9 -93.0081 10 -92.7564 11 -92.7225 12 -93.1872 13 -93.6055 14 -93.1443 15 -92.7974 16 -92.7647 17 -79.3353 18 -79.6671 19 -80.4093 20 -80.2231 21 -79.6521 22 -79.8730 23 -80.5315 24 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-63.96383 -0.98362 -0.15970 -2.43015 augment 10.82549 10.14975 10.04529 -0.29853 1.43332 0.01772 Kinetic 2749.22131 2743.89378 2727.55706 -3.91172 21.55407 6.82646 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.2660312 -9.9137123 -8.9711140 1.2247260 0.7674521 1.7198488 in kB -0.9374573 -1.7648361 -1.5970351 0.2180254 0.1366216 0.3061670 external PRESSURE = -1.4331095 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 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0.121E-12 0.355E-12 0.249E-12 -.355E+02 0.568E+02 0.319E+02 0.275E-02 -.560E-02 -.237E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.62705 10.51631 5.03193 0.005497 -0.004328 -0.003329 8.18614 7.91274 4.29900 -0.001261 -0.004050 0.003244 4.27989 9.09175 3.55074 0.000076 0.000137 -0.003361 19.19201 12.80473 7.15691 0.263900 0.108336 0.020843 16.38721 11.68226 7.25306 -0.137513 -0.126561 0.148588 17.68108 15.54216 7.15615 0.004723 -0.011165 -0.000071 8.24564 9.77645 4.40491 -0.003566 0.007137 0.001988 5.22684 10.68582 3.81660 0.005317 -0.001756 0.005760 10.98884 10.76032 5.54402 -0.054380 0.058522 -0.032973 13.61755 9.44091 5.52505 0.143082 0.264910 -0.055865 11.41543 8.41981 7.41822 -0.022002 -0.118473 -0.022321 18.03400 11.53282 6.45276 0.242289 0.076707 0.055763 19.10986 14.53329 6.48549 0.017008 0.050821 -0.028198 18.90253 8.46809 6.38646 0.051426 -0.030228 -0.011658 16.96074 6.43787 5.33006 -0.073584 0.102555 0.007180 16.80084 7.36053 8.25091 0.090809 -0.013385 0.148302 8.62262 10.43833 2.93763 -0.002912 -0.013539 -0.010591 9.44382 10.18388 5.46835 -0.036839 0.008069 0.005240 5.96165 11.20427 2.40286 0.002707 0.009544 0.000973 4.16583 11.90731 4.22062 -0.001857 0.001606 0.006788 17.91202 11.69154 4.80476 -0.031597 0.047151 0.141013 18.58662 10.02674 6.80206 0.086421 -0.028709 -0.005970 18.97961 14.31677 4.82793 0.017238 -0.004109 0.003140 20.53669 15.36120 6.72026 0.018347 0.026804 -0.008044 12.01909 9.49820 6.17478 -0.175205 -0.083456 -0.006112 10.54486 9.17382 8.69466 -0.021271 0.000347 0.038383 14.17102 11.08490 5.53499 -0.175403 0.069616 -0.042629 17.54333 7.42845 6.65867 -0.016893 -0.039365 -0.063012 17.86154 7.73570 9.55605 0.019807 0.002906 -0.011503 18.00617 5.18681 4.76748 -0.007692 -0.016146 -0.007914 6.27879 9.94386 5.90888 -0.002463 0.001399 0.000331 6.86247 11.53295 5.39433 0.002202 0.000638 -0.003394 7.85707 10.84056 2.47612 -0.001303 0.000217 -0.003890 8.03138 7.45319 5.28656 -0.003906 -0.006718 0.004699 9.13758 7.53202 3.89769 0.000836 -0.004421 -0.000262 7.38285 7.57085 3.62868 -0.002396 0.002184 -0.001205 3.48451 9.21560 2.79976 -0.000876 0.002902 -0.000164 3.81379 8.73676 4.48356 -0.000749 0.005403 -0.002573 4.95206 8.29566 3.19638 -0.004513 -0.003852 0.000066 5.40604 11.66462 1.75429 -0.005969 0.003089 -0.001270 3.31429 11.66118 4.61191 -0.003751 -0.010428 0.004309 11.47932 11.16000 4.19795 -0.022150 -0.013092 -0.021895 10.95548 11.93646 6.46067 0.007583 0.001548 0.011373 14.38492 8.43923 6.33868 -0.023693 0.090806 -0.079011 13.72869 9.11150 4.09156 -0.095323 -0.296651 -0.299417 10.47662 7.43586 6.80745 -0.014990 -0.018751 0.019827 12.60421 7.73398 7.99893 -0.001850 0.007223 0.001842 9.59815 9.50384 8.52806 -0.045607 0.013991 -0.002320 11.02537 9.78176 9.35227 0.010502 0.031878 0.041275 14.97093 11.35523 4.96181 -0.107544 -0.115431 -0.327217 14.33075 11.52305 6.44119 -0.534716 0.018309 -0.107510 19.05425 12.82992 8.25157 0.019881 -0.012019 -0.020879 20.20792 12.42749 6.97165 0.233467 0.065156 0.017812 18.29188 12.53389 4.46971 -0.061593 -0.045490 0.018750 16.31478 11.45727 8.31804 0.334904 0.214927 0.355847 15.82408 10.87493 6.78603 0.015872 -0.189262 0.018148 15.87656 12.63079 7.02716 0.089847 0.012311 0.104104 17.65785 16.55096 6.71536 0.006184 -0.007428 -0.001033 17.74220 15.65275 8.25039 0.001774 0.001970 -0.003340 16.71850 15.05970 6.92864 0.001780 0.002836 -0.000064 19.21954 15.06559 4.25909 -0.004282 -0.008119 -0.001623 20.54712 16.06163 7.38974 0.001482 0.012730 0.002031 19.24954 8.37095 4.93458 -0.004957 -0.002926 0.009036 20.07934 8.06529 7.20806 0.009025 -0.005781 0.004646 15.70447 5.80423 5.82337 0.009846 -0.010591 0.001270 16.71158 7.30038 4.13847 0.007403 -0.018104 0.018158 15.69072 8.34915 8.35651 -0.003968 0.011107 0.026582 16.28688 5.97204 8.43200 -0.004757 -0.002563 -0.014934 18.05679 8.70813 9.78466 -0.015307 -0.045962 -0.015818 18.67221 7.15373 9.75735 -0.032522 0.022055 -0.009970 18.74538 5.41106 4.10684 0.024908 0.000548 -0.028452 18.29293 4.43423 5.38780 0.015016 -0.045536 0.012481 ----------------------------------------------------------------------------------- total drift: 0.060729 -0.033017 0.019596 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.9729542403 eV energy without entropy= -383.0237162033 energy(sigma->0) = -382.98987489 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.673 1.504 0.013 2.191 5 0.677 1.531 0.018 2.226 6 0.671 1.504 0.017 2.192 7 0.667 0.960 0.334 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.267 1.907 10 0.682 0.996 0.242 1.920 11 0.680 0.985 0.238 1.903 12 0.667 0.977 0.347 1.992 13 0.672 0.960 0.318 1.951 14 0.674 0.967 0.276 1.916 15 0.679 0.981 0.237 1.896 16 0.680 0.980 0.237 1.897 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.945 0.010 4.199 22 1.234 2.981 0.005 4.219 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.204 0.006 3.184 26 0.963 2.239 0.014 3.216 27 0.975 2.223 0.015 3.213 28 0.975 2.197 0.006 3.177 29 0.961 2.238 0.014 3.214 30 0.964 2.235 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.154 0.001 0.000 0.154 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.166 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.162 54 0.147 0.006 0.000 0.154 55 0.163 0.002 0.000 0.165 56 0.164 0.003 0.000 0.167 57 0.162 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.13 55.85 3.05 92.04 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 728.793 User time (sec): 646.257 System time (sec): 82.537 Elapsed time (sec): 730.452 Maximum memory used (kb): 1305176. Average memory used (kb): N/A Minor page faults: 376515 Major page faults: 0 Voluntary context switches: 12912