vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 00:45:22 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 0.215 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.267 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.645 0.639 0.486- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.549 0.582 0.489- 56 1.10 57 1.10 55 1.10 12 1.86 6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.269 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.450 0.474 0.361- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.606 0.575 0.438- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.636 0.423 0.434- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.571 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.565 0.367 0.559- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.282 0.523 0.187- 33 0.98 7 1.65 18 0.309 0.510 0.356- 9 1.65 7 1.65 19 0.193 0.561 0.151- 40 0.97 8 1.68 20 0.133 0.596 0.273- 41 0.97 8 1.67 21 0.603 0.584 0.329- 54 0.98 12 1.66 22 0.625 0.500 0.462- 14 1.64 12 1.65 23 0.638 0.715 0.331- 61 0.97 13 1.68 24 0.690 0.767 0.457- 62 0.97 13 1.67 25 0.396 0.476 0.403- 10 1.74 9 1.75 11 1.76 26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.72 27 0.471 0.555 0.366- 51 1.02 50 1.02 10 1.73 28 0.590 0.370 0.453- 14 1.74 15 1.75 16 1.76 29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.72 30 0.606 0.258 0.327- 71 1.02 72 1.02 15 1.73 31 0.204 0.498 0.385- 1 1.10 32 0.223 0.578 0.351- 1 1.10 33 0.257 0.543 0.156- 17 0.98 34 0.262 0.374 0.344- 2 1.10 35 0.299 0.378 0.251- 2 1.10 36 0.241 0.380 0.233- 2 1.10 37 0.111 0.462 0.178- 3 1.10 38 0.122 0.438 0.290- 3 1.10 39 0.160 0.416 0.204- 3 1.10 40 0.175 0.584 0.108- 19 0.97 41 0.105 0.584 0.299- 20 0.97 42 0.377 0.559 0.271- 9 1.49 43 0.360 0.598 0.422- 9 1.49 44 0.474 0.422 0.414- 10 1.50 45 0.452 0.457 0.265- 10 1.49 46 0.344 0.373 0.445- 11 1.49 47 0.415 0.388 0.525- 11 1.49 48 0.315 0.476 0.560- 26 1.02 49 0.362 0.490 0.615- 26 1.02 50 0.495 0.569 0.322- 27 1.02 51 0.476 0.577 0.426- 27 1.02 52 0.641 0.641 0.559- 4 1.10 53 0.679 0.620 0.474- 4 1.10 54 0.615 0.626 0.307- 21 0.98 55 0.549 0.572 0.561- 5 1.10 56 0.528 0.544 0.457- 5 1.10 57 0.534 0.631 0.477- 5 1.10 58 0.594 0.827 0.456- 6 1.10 59 0.597 0.782 0.559- 6 1.10 60 0.563 0.752 0.471- 6 1.10 61 0.646 0.752 0.293- 23 0.97 62 0.690 0.802 0.501- 24 0.97 63 0.647 0.418 0.338- 14 1.50 64 0.675 0.402 0.489- 14 1.49 65 0.529 0.289 0.397- 15 1.49 66 0.562 0.364 0.285- 15 1.49 67 0.528 0.417 0.565- 16 1.49 68 0.548 0.298 0.571- 16 1.49 69 0.607 0.434 0.661- 29 1.02 70 0.628 0.357 0.659- 29 1.02 71 0.630 0.270 0.283- 30 1.02 72 0.615 0.221 0.368- 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) 0.215499180 0.526800120 0.326678320 0.267480330 0.396638860 0.277870860 0.137258680 0.455563120 0.227949470 0.644800360 0.639076420 0.485947520 0.549084020 0.581841560 0.488629830 0.594754880 0.776122320 0.485834680 0.269440140 0.489828600 0.284904870 0.168803450 0.535264670 0.245690480 0.360912210 0.539029120 0.360941100 0.449577690 0.474113890 0.361009530 0.375222730 0.421932340 0.485519480 0.605566510 0.575307730 0.438325950 0.642336770 0.725641950 0.441095680 0.635510290 0.422557250 0.434482790 0.570687720 0.321088520 0.364095950 0.565435980 0.367090650 0.558962880 0.282030210 0.522908200 0.187084760 0.309427180 0.510148480 0.355813190 0.193319380 0.561168800 0.151466580 0.133460840 0.596363970 0.272639490 0.602751270 0.583516870 0.328591580 0.624948060 0.500409450 0.462315600 0.638080320 0.714872280 0.330614480 0.689921400 0.767041200 0.456811970 0.395505590 0.476055780 0.402694870 0.346107500 0.459712180 0.570822230 0.470589590 0.554567270 0.365633690 0.590196010 0.370348920 0.452557990 0.600718610 0.385805070 0.645773960 0.605652950 0.258410550 0.326679500 0.203893300 0.498190870 0.385168180 0.223344530 0.577629850 0.350868370 0.256500010 0.543026080 0.156332980 0.262318020 0.373653660 0.343706040 0.299193420 0.377604190 0.251105310 0.240698660 0.379534790 0.233182240 0.110741420 0.461769010 0.177897410 0.121729810 0.437829940 0.290148800 0.159673200 0.415772820 0.204341260 0.174811710 0.584218480 0.108222760 0.105069350 0.584057890 0.298720480 0.377271150 0.558995330 0.271099060 0.359769330 0.597846230 0.421994950 0.474089390 0.422441300 0.414156160 0.452197520 0.457003880 0.264655780 0.343791990 0.372766930 0.445109900 0.414724020 0.387670100 0.524615620 0.314515060 0.476196350 0.559822860 0.362126740 0.490101610 0.614762860 0.494632350 0.569037240 0.322029740 0.476352830 0.576531590 0.425565710 0.640556650 0.640548760 0.558989050 0.678821100 0.620288800 0.473526150 0.615207700 0.625777760 0.306640060 0.548600450 0.571561990 0.560608240 0.527956680 0.543928070 0.457004800 0.533981860 0.631042150 0.476616530 0.593990520 0.826563030 0.456441820 0.596806650 0.781645920 0.558781450 0.562681640 0.751982240 0.470656770 0.646061650 0.752301550 0.292684580 0.690296700 0.802083320 0.501413910 0.647050670 0.417528640 0.337682890 0.674696590 0.402239080 0.489250610 0.528879740 0.289197400 0.396953850 0.562465930 0.364026240 0.284561790 0.528303190 0.416506000 0.565497930 0.548301900 0.297606300 0.570858420 0.607289670 0.434414540 0.661031100 0.627765570 0.356712700 0.659190340 0.630257760 0.269548940 0.282508410 0.615181620 0.220695240 0.367963710 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) 0.21549918 0.52680012 0.32667832 0.26748033 0.39663886 0.27787086 0.13725868 0.45556312 0.22794947 0.64480036 0.63907642 0.48594752 0.54908402 0.58184156 0.48862983 0.59475488 0.77612232 0.48583468 0.26944014 0.48982860 0.28490487 0.16880345 0.53526467 0.24569048 0.36091221 0.53902912 0.36094110 0.44957769 0.47411389 0.36100953 0.37522273 0.42193234 0.48551948 0.60556651 0.57530773 0.43832595 0.64233677 0.72564195 0.44109568 0.63551029 0.42255725 0.43448279 0.57068772 0.32108852 0.36409595 0.56543598 0.36709065 0.55896288 0.28203021 0.52290820 0.18708476 0.30942718 0.51014848 0.35581319 0.19331938 0.56116880 0.15146658 0.13346084 0.59636397 0.27263949 0.60275127 0.58351687 0.32859158 0.62494806 0.50040945 0.46231560 0.63808032 0.71487228 0.33061448 0.68992140 0.76704120 0.45681197 0.39550559 0.47605578 0.40269487 0.34610750 0.45971218 0.57082223 0.47058959 0.55456727 0.36563369 0.59019601 0.37034892 0.45255799 0.60071861 0.38580507 0.64577396 0.60565295 0.25841055 0.32667950 0.20389330 0.49819087 0.38516818 0.22334453 0.57762985 0.35086837 0.25650001 0.54302608 0.15633298 0.26231802 0.37365366 0.34370604 0.29919342 0.37760419 0.25110531 0.24069866 0.37953479 0.23318224 0.11074142 0.46176901 0.17789741 0.12172981 0.43782994 0.29014880 0.15967320 0.41577282 0.20434126 0.17481171 0.58421848 0.10822276 0.10506935 0.58405789 0.29872048 0.37727115 0.55899533 0.27109906 0.35976933 0.59784623 0.42199495 0.47408939 0.42244130 0.41415616 0.45219752 0.45700388 0.26465578 0.34379199 0.37276693 0.44510990 0.41472402 0.38767010 0.52461562 0.31451506 0.47619635 0.55982286 0.36212674 0.49010161 0.61476286 0.49463235 0.56903724 0.32202974 0.47635283 0.57653159 0.42556571 0.64055665 0.64054876 0.55898905 0.67882110 0.62028880 0.47352615 0.61520770 0.62577776 0.30664006 0.54860045 0.57156199 0.56060824 0.52795668 0.54392807 0.45700480 0.53398186 0.63104215 0.47661653 0.59399052 0.82656303 0.45644182 0.59680665 0.78164592 0.55878145 0.56268164 0.75198224 0.47065677 0.64606165 0.75230155 0.29268458 0.69029670 0.80208332 0.50141391 0.64705067 0.41752864 0.33768289 0.67469659 0.40223908 0.48925061 0.52887974 0.28919740 0.39695385 0.56246593 0.36402624 0.28456179 0.52830319 0.41650600 0.56549793 0.54830190 0.29760630 0.57085842 0.60728967 0.43441454 0.66103110 0.62776557 0.35671270 0.65919034 0.63025776 0.26954894 0.28250841 0.61518162 0.22069524 0.36796371 position of ions in cartesian coordinates (Angst): 6.46497540 10.53600240 4.90017480 8.02440990 7.93277720 4.16806290 4.11776040 9.11126240 3.41924205 19.34401080 12.78152840 7.28921280 16.47252060 11.63683120 7.32944745 17.84264640 15.52244640 7.28752020 8.08320420 9.79657200 4.27357305 5.06410350 10.70529340 3.68535720 10.82736630 10.78058240 5.41411650 13.48733070 9.48227780 5.41514295 11.25668190 8.43864680 7.28279220 18.16699530 11.50615460 6.57488925 19.27010310 14.51283900 6.61643520 19.06530870 8.45114500 6.51724185 17.12063160 6.42177040 5.46143925 16.96307940 7.34181300 8.38444320 8.46090630 10.45816400 2.80627140 9.28281540 10.20296960 5.33719785 5.79958140 11.22337600 2.27199870 4.00382520 11.92727940 4.08959235 18.08253810 11.67033740 4.92887370 18.74844180 10.00818900 6.93473400 19.14240960 14.29744560 4.95921720 20.69764200 15.34082400 6.85217955 11.86516770 9.52111560 6.04042305 10.38322500 9.19424360 8.56233345 14.11768770 11.09134540 5.48450535 17.70588030 7.40697840 6.78836985 18.02155830 7.71610140 9.68660940 18.16958850 5.16821100 4.90019250 6.11679900 9.96381740 5.77752270 6.70033590 11.55259700 5.26302555 7.69500030 10.86052160 2.34499470 7.86954060 7.47307320 5.15559060 8.97580260 7.55208380 3.76657965 7.22095980 7.59069580 3.49773360 3.32224260 9.23538020 2.66846115 3.65189430 8.75659880 4.35223200 4.79019600 8.31545640 3.06511890 5.24435130 11.68436960 1.62334140 3.15208050 11.68115780 4.48080720 11.31813450 11.17990660 4.06648590 10.79307990 11.95692460 6.32992425 14.22268170 8.44882600 6.21234240 13.56592560 9.14007760 3.96983670 10.31375970 7.45533860 6.67664850 12.44172060 7.75340200 7.86923430 9.43545180 9.52392700 8.39734290 10.86380220 9.80203220 9.22144290 14.83897050 11.38074480 4.83044610 14.29058490 11.53063180 6.38348565 19.21669950 12.81097520 8.38483575 20.36463300 12.40577600 7.10289225 18.45623100 12.51555520 4.59960090 16.45801350 11.43123980 8.40912360 15.83870040 10.87856140 6.85507200 16.01945580 12.62084300 7.14924795 17.81971560 16.53126060 6.84662730 17.90419950 15.63291840 8.38172175 16.88044920 15.03964480 7.05985155 19.38184950 15.04603100 4.39026870 20.70890100 16.04166640 7.52120865 19.41152010 8.35057280 5.06524335 20.24089770 8.04478160 7.33875915 15.86639220 5.78394800 5.95430775 16.87397790 7.28052480 4.26842685 15.84909570 8.33012000 8.48246895 16.44905700 5.95212600 8.56287630 18.21869010 8.68829080 9.91546650 18.83296710 7.13425400 9.88785510 18.90773280 5.39097880 4.23762615 18.45544860 4.41390480 5.51945565 -------------------------------------------------------------------------------------------------------- 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 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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 2391 Maximum index for augmentation-charges 1423 (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) : 0.1451381E+04 (-0.4422603E+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 = 14857.76826871 -Hartree energ DENC = -20373.43393105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27838140 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00578403 eigenvalues EBANDS = -1103.07608653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.38080069 eV energy without entropy = 1451.38658472 energy(sigma->0) = 1451.38272870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223575E+04 (-0.1147532E+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 = 14857.76826871 -Hartree energ DENC = -20373.43393105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27838140 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05458989 eigenvalues EBANDS = -2326.71131196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.80594918 eV energy without entropy = 227.75135929 energy(sigma->0) = 227.78775255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5931484E+03 (-0.5898386E+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 = 14857.76826871 -Hartree energ DENC = -20373.43393105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27838140 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03146385 eigenvalues EBANDS = -2919.83658918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.34245408 eV energy without entropy = -365.37391793 energy(sigma->0) = -365.35294203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6784178E+02 (-0.6758751E+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 = 14857.76826871 -Hartree energ DENC = -20373.43393105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27838140 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03896480 eigenvalues EBANDS = -2987.68587426 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.18423820 eV energy without entropy = -433.22320301 energy(sigma->0) = -433.19722647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1483009E+01 (-0.1480601E+01) number of electron 184.0000049 magnetization augmentation part 8.2891529 magnetization Broyden mixing: rms(total) = 0.42657E+01 rms(broyden)= 0.42632E+01 rms(prec ) = 0.44254E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -20373.43393105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27838140 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03937199 eigenvalues EBANDS = -2989.16929036 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.66724713 eV energy without entropy = -434.70661911 energy(sigma->0) = -434.68037112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4583872E+02 (-0.1484266E+02) number of electron 184.0000033 magnetization augmentation part 6.3923601 magnetization Broyden mixing: rms(total) = 0.20824E+01 rms(broyden)= 0.20816E+01 rms(prec ) = 0.21207E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 1.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -20801.79141242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.52982969 PAW double counting = 10132.26168733 -9986.77645781 entropy T*S EENTRO = 0.04900739 eigenvalues EBANDS = -2535.11115955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.82853105 eV energy without entropy = -388.87753844 energy(sigma->0) = -388.84486684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3438865E+01 (-0.1332913E+01) number of electron 184.0000032 magnetization augmentation part 6.1019543 magnetization Broyden mixing: rms(total) = 0.10419E+01 rms(broyden)= 0.10417E+01 rms(prec ) = 0.10672E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2870 1.2870 1.2870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -20944.68336304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.69283982 PAW double counting = 15040.25772022 -14895.49553012 entropy T*S EENTRO = 0.03287753 eigenvalues EBANDS = -2396.20418524 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.38966653 eV energy without entropy = -385.42254405 energy(sigma->0) = -385.40062570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1445288E+01 (-0.2457922E+00) number of electron 184.0000034 magnetization augmentation part 6.1978490 magnetization Broyden mixing: rms(total) = 0.43506E+00 rms(broyden)= 0.43498E+00 rms(prec ) = 0.45423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 2.2567 1.0724 1.0724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21018.64855238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.66488651 PAW double counting = 17271.34937131 -17126.80227589 entropy T*S EENTRO = 0.03378072 eigenvalues EBANDS = -2324.55156342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.94437884 eV energy without entropy = -383.97815956 energy(sigma->0) = -383.95563908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5406966E+00 (-0.1500785E+00) number of electron 184.0000034 magnetization augmentation part 6.1701832 magnetization Broyden mixing: rms(total) = 0.12583E+00 rms(broyden)= 0.12570E+00 rms(prec ) = 0.14426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3251 2.2890 1.1224 0.9445 0.9445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21100.74317634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.78933334 PAW double counting = 18945.67004759 -18801.43037359 entropy T*S EENTRO = 0.01536105 eigenvalues EBANDS = -2245.71484860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40368223 eV energy without entropy = -383.41904328 energy(sigma->0) = -383.40880258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8324878E-01 (-0.1552061E-01) number of electron 184.0000033 magnetization augmentation part 6.1604384 magnetization Broyden mixing: rms(total) = 0.10987E+00 rms(broyden)= 0.10980E+00 rms(prec ) = 0.12796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2593 2.2565 1.2049 0.9155 0.9598 0.9598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21119.38819358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28456985 PAW double counting = 19026.60311606 -18882.33555820 entropy T*S EENTRO = 0.04424168 eigenvalues EBANDS = -2227.53858357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32043345 eV energy without entropy = -383.36467513 energy(sigma->0) = -383.33518068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1339575E-01 (-0.5111541E-01) number of electron 184.0000033 magnetization augmentation part 6.1614060 magnetization Broyden mixing: rms(total) = 0.76580E-01 rms(broyden)= 0.76399E-01 rms(prec ) = 0.91447E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1760 2.2703 1.3508 0.9712 0.9712 0.7460 0.7460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21130.71319775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45220741 PAW double counting = 19020.84206750 -18876.53020188 entropy T*S EENTRO = 0.03296247 eigenvalues EBANDS = -2216.40084977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30703771 eV energy without entropy = -383.34000018 energy(sigma->0) = -383.31802520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2574174E-01 (-0.4506353E-02) number of electron 184.0000034 magnetization augmentation part 6.1579536 magnetization Broyden mixing: rms(total) = 0.67107E-01 rms(broyden)= 0.67043E-01 rms(prec ) = 0.81172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1482 2.2547 1.3416 1.1214 1.1214 0.9533 0.6226 0.6226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21142.43242940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70687615 PAW double counting = 19044.98161836 -18900.64568434 entropy T*S EENTRO = 0.04094475 eigenvalues EBANDS = -2204.94259580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28129597 eV energy without entropy = -383.32224072 energy(sigma->0) = -383.29494422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.7736354E-02 (-0.1105889E-01) number of electron 184.0000033 magnetization augmentation part 6.1573478 magnetization Broyden mixing: rms(total) = 0.86528E-01 rms(broyden)= 0.86381E-01 rms(prec ) = 0.98845E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1694 2.1990 2.1990 1.0937 1.0937 0.8075 0.7844 0.7844 0.3934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21151.31052914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.84466901 PAW double counting = 19036.71235825 -18892.35414661 entropy T*S EENTRO = 0.04782392 eigenvalues EBANDS = -2196.22370936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27355962 eV energy without entropy = -383.32138354 energy(sigma->0) = -383.28950092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.2097568E-01 (-0.4777229E-02) number of electron 184.0000033 magnetization augmentation part 6.1535156 magnetization Broyden mixing: rms(total) = 0.43129E-01 rms(broyden)= 0.42821E-01 rms(prec ) = 0.53162E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1885 2.5199 2.5199 0.7062 0.7062 1.0964 1.0964 0.8176 0.8176 0.4160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21166.27772442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06995586 PAW double counting = 19007.06582011 -18862.66606593 entropy T*S EENTRO = 0.04758951 eigenvalues EBANDS = -2181.50213337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25258393 eV energy without entropy = -383.30017345 energy(sigma->0) = -383.26844710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3075656E-02 (-0.2899854E-02) number of electron 184.0000033 magnetization augmentation part 6.1529683 magnetization Broyden mixing: rms(total) = 0.20980E-01 rms(broyden)= 0.20871E-01 rms(prec ) = 0.29993E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1830 2.6848 2.6848 1.1153 1.1153 0.6933 0.6933 0.8993 0.8993 0.6420 0.4025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21179.27316969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27002567 PAW double counting = 19001.43769931 -18857.01414308 entropy T*S EENTRO = 0.04822744 eigenvalues EBANDS = -2168.72812223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24950828 eV energy without entropy = -383.29773571 energy(sigma->0) = -383.26558409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3061479E-02 (-0.7162372E-03) number of electron 184.0000033 magnetization augmentation part 6.1509988 magnetization Broyden mixing: rms(total) = 0.24139E-01 rms(broyden)= 0.24089E-01 rms(prec ) = 0.30114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1936 3.0000 2.5780 1.2117 1.2117 0.9980 0.9980 0.7529 0.7529 0.6139 0.6139 0.3991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21187.58914285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37590603 PAW double counting = 18992.75750548 -18848.32556750 entropy T*S EENTRO = 0.05005210 eigenvalues EBANDS = -2160.53129733 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25256976 eV energy without entropy = -383.30262186 energy(sigma->0) = -383.26925379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6437012E-02 (-0.6444846E-03) number of electron 184.0000033 magnetization augmentation part 6.1508663 magnetization Broyden mixing: rms(total) = 0.15175E-01 rms(broyden)= 0.15118E-01 rms(prec ) = 0.20875E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2896 3.6840 2.5620 1.5354 1.5354 1.0724 1.0724 0.7334 0.7334 0.7607 0.7607 0.6263 0.3990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21194.83480264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43524683 PAW double counting = 18980.86602902 -18836.42749436 entropy T*S EENTRO = 0.05142136 eigenvalues EBANDS = -2153.35938128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25900677 eV energy without entropy = -383.31042813 energy(sigma->0) = -383.27614722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1564375E-01 (-0.1999777E-02) number of electron 184.0000033 magnetization augmentation part 6.1505182 magnetization Broyden mixing: rms(total) = 0.55535E-01 rms(broyden)= 0.55399E-01 rms(prec ) = 0.60531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2086 3.7474 2.5483 1.5361 1.5361 1.0909 1.0909 0.7350 0.7350 0.8956 0.6213 0.6213 0.3969 0.1576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21204.71887644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49385411 PAW double counting = 18964.85948511 -18820.41166734 entropy T*S EENTRO = 0.04910376 eigenvalues EBANDS = -2143.55652402 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27465052 eV energy without entropy = -383.32375427 energy(sigma->0) = -383.29101844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2532793E-02 (-0.5626379E-03) number of electron 184.0000033 magnetization augmentation part 6.1514482 magnetization Broyden mixing: rms(total) = 0.35292E-01 rms(broyden)= 0.35280E-01 rms(prec ) = 0.38417E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1526 3.8243 2.5288 1.5236 1.5236 1.0920 1.0920 0.7409 0.7409 0.7985 0.6217 0.6217 0.3974 0.3154 0.3154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21205.24308178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49895126 PAW double counting = 18963.96033448 -18819.51130402 entropy T*S EENTRO = 0.04927132 eigenvalues EBANDS = -2143.03626329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27211772 eV energy without entropy = -383.32138904 energy(sigma->0) = -383.28854150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1526658E-02 (-0.6397198E-04) number of electron 184.0000033 magnetization augmentation part 6.1505932 magnetization Broyden mixing: rms(total) = 0.25459E-01 rms(broyden)= 0.25447E-01 rms(prec ) = 0.28124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2584 4.6369 2.5035 2.2529 1.2738 1.0769 1.0769 0.8827 0.8827 0.7370 0.7370 0.8988 0.6393 0.6393 0.4003 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21206.16133759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50854943 PAW double counting = 18967.16197961 -18822.71515105 entropy T*S EENTRO = 0.04915861 eigenvalues EBANDS = -2142.12681769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27364438 eV energy without entropy = -383.32280300 energy(sigma->0) = -383.29003059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7339784E-02 (-0.1457929E-03) number of electron 184.0000033 magnetization augmentation part 6.1505041 magnetization Broyden mixing: rms(total) = 0.19022E-01 rms(broyden)= 0.19017E-01 rms(prec ) = 0.21030E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2626 4.8154 2.4957 1.8923 1.8923 1.1094 1.1094 0.9234 0.9234 0.7413 0.7413 0.9482 0.6738 0.6738 0.6151 0.4011 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21209.99010957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52562280 PAW double counting = 18970.50829648 -18826.06165460 entropy T*S EENTRO = 0.04929172 eigenvalues EBANDS = -2138.32240531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28098417 eV energy without entropy = -383.33027589 energy(sigma->0) = -383.29741474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) :-0.5613005E-02 (-0.1266641E-03) number of electron 184.0000033 magnetization augmentation part 6.1498207 magnetization Broyden mixing: rms(total) = 0.65949E-02 rms(broyden)= 0.64988E-02 rms(prec ) = 0.76299E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2826 5.3663 2.5125 2.1044 1.6906 1.0033 1.0033 1.1305 1.1305 1.0510 0.7409 0.7409 0.7255 0.7255 0.6172 0.6172 0.4008 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21211.53600465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52949497 PAW double counting = 18973.91227495 -18829.46622412 entropy T*S EENTRO = 0.05010421 eigenvalues EBANDS = -2136.78621684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28659717 eV energy without entropy = -383.33670138 energy(sigma->0) = -383.30329857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3669268E-02 (-0.3128967E-04) number of electron 184.0000033 magnetization augmentation part 6.1497043 magnetization Broyden mixing: rms(total) = 0.73877E-02 rms(broyden)= 0.73841E-02 rms(prec ) = 0.84292E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3338 5.9506 2.6177 2.5333 1.2947 1.2947 1.2723 1.2723 0.9819 0.9819 0.7355 0.7355 0.9092 0.7495 0.7495 0.6424 0.6424 0.4009 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21212.65587431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52915067 PAW double counting = 18972.81410767 -18828.36729248 entropy T*S EENTRO = 0.05006711 eigenvalues EBANDS = -2135.67039941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29026644 eV energy without entropy = -383.34033355 energy(sigma->0) = -383.30695548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3654753E-02 (-0.2092923E-04) number of electron 184.0000033 magnetization augmentation part 6.1496701 magnetization Broyden mixing: rms(total) = 0.44600E-02 rms(broyden)= 0.44571E-02 rms(prec ) = 0.51342E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4263 6.8997 3.0581 2.3402 1.8838 1.8838 1.2711 0.9474 0.9474 1.0754 1.0754 0.7384 0.7384 0.8001 0.7311 0.7311 0.6662 0.6662 0.4009 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21213.60433683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52801349 PAW double counting = 18972.93088788 -18828.48451732 entropy T*S EENTRO = 0.05014676 eigenvalues EBANDS = -2134.72408947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29392119 eV energy without entropy = -383.34406795 energy(sigma->0) = -383.31063678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2955786E-02 (-0.5179670E-04) number of electron 184.0000033 magnetization augmentation part 6.1501384 magnetization Broyden mixing: rms(total) = 0.55896E-02 rms(broyden)= 0.55594E-02 rms(prec ) = 0.62378E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 6.9417 3.0293 2.3342 2.0450 2.0450 1.2021 1.1244 1.1244 0.9580 0.9580 0.7364 0.7364 0.8988 0.7289 0.7289 0.7153 0.6201 0.6201 0.4009 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21214.13555894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52059504 PAW double counting = 18971.74033464 -18827.29287869 entropy T*S EENTRO = 0.05048501 eigenvalues EBANDS = -2134.18982833 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29687698 eV energy without entropy = -383.34736198 energy(sigma->0) = -383.31370531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1484196E-02 (-0.1444016E-04) number of electron 184.0000033 magnetization augmentation part 6.1501016 magnetization Broyden mixing: rms(total) = 0.15524E-02 rms(broyden)= 0.15382E-02 rms(prec ) = 0.17599E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4858 7.4556 3.8140 2.4423 2.4423 1.5958 1.5958 1.3625 0.9422 0.9422 1.0658 1.0658 0.7380 0.7380 0.9028 0.7512 0.7512 0.6834 0.6335 0.6335 0.4009 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21214.24159358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51846465 PAW double counting = 18972.54973333 -18828.10217876 entropy T*S EENTRO = 0.05043434 eigenvalues EBANDS = -2134.08319546 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29836117 eV energy without entropy = -383.34879552 energy(sigma->0) = -383.31517262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1134614E-02 (-0.1243505E-04) number of electron 184.0000033 magnetization augmentation part 6.1499323 magnetization Broyden mixing: rms(total) = 0.32938E-02 rms(broyden)= 0.32837E-02 rms(prec ) = 0.35618E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4806 7.5530 4.0816 2.4840 2.4840 1.6551 1.6551 1.2867 0.9439 0.9439 0.7376 0.7376 1.0622 1.0622 0.7925 0.7925 0.8439 0.7649 0.7649 0.6417 0.6417 0.4009 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21214.39641270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51713383 PAW double counting = 18973.48071829 -18829.03342336 entropy T*S EENTRO = 0.05052562 eigenvalues EBANDS = -2133.92801178 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29949579 eV energy without entropy = -383.35002141 energy(sigma->0) = -383.31633766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.3330647E-03 (-0.1586167E-05) number of electron 184.0000033 magnetization augmentation part 6.1499451 magnetization Broyden mixing: rms(total) = 0.25310E-02 rms(broyden)= 0.25308E-02 rms(prec ) = 0.27495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5122 7.8745 4.4564 2.5432 2.5432 1.7915 1.7915 1.0607 1.0607 0.9484 0.9484 0.7384 0.7384 1.1258 1.0534 1.0534 0.9377 0.7453 0.7453 0.7057 0.6364 0.6364 0.4009 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21214.42340482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51592850 PAW double counting = 18973.10796804 -18828.66053923 entropy T*S EENTRO = 0.05049804 eigenvalues EBANDS = -2133.90025369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29982885 eV energy without entropy = -383.35032689 energy(sigma->0) = -383.31666153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.2969715E-03 (-0.2090786E-05) number of electron 184.0000033 magnetization augmentation part 6.1500148 magnetization Broyden mixing: rms(total) = 0.12534E-02 rms(broyden)= 0.12507E-02 rms(prec ) = 0.13646E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5605 8.1348 4.9780 2.5576 2.5576 2.1425 2.1425 1.1617 1.1617 0.9351 0.9351 0.7383 0.7383 1.0917 1.0743 1.0743 0.9408 0.9408 0.7474 0.7474 0.7344 0.6358 0.6358 0.4009 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21214.45458475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51475821 PAW double counting = 18972.88006567 -18828.43248258 entropy T*S EENTRO = 0.05048259 eigenvalues EBANDS = -2133.86833928 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30012582 eV energy without entropy = -383.35060842 energy(sigma->0) = -383.31695335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2033328E-03 (-0.7604416E-06) number of electron 184.0000033 magnetization augmentation part 6.1500119 magnetization Broyden mixing: rms(total) = 0.68711E-03 rms(broyden)= 0.68486E-03 rms(prec ) = 0.75874E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5627 8.4251 5.2113 2.7107 2.7107 1.8235 1.8235 1.3883 1.3883 1.1312 1.1312 0.9402 0.9402 0.7382 0.7382 1.0601 1.0601 0.7593 0.7593 0.8415 0.7835 0.7835 0.6367 0.6367 0.4009 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21214.48572871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51472525 PAW double counting = 18973.10704436 -18828.65955830 entropy T*S EENTRO = 0.05046106 eigenvalues EBANDS = -2133.83724712 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30032916 eV energy without entropy = -383.35079022 energy(sigma->0) = -383.31714951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6412797E-04 (-0.4662247E-06) number of electron 184.0000033 magnetization augmentation part 6.1499933 magnetization Broyden mixing: rms(total) = 0.31154E-03 rms(broyden)= 0.30966E-03 rms(prec ) = 0.35012E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5559 8.4690 5.1566 2.6778 2.6778 1.9152 1.9152 1.5438 1.5438 1.2371 1.2371 0.9468 0.9468 0.7382 0.7382 1.0411 1.0411 0.8967 0.7581 0.7581 0.7974 0.7974 0.7052 0.6348 0.6348 0.4009 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21214.49785777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51464100 PAW double counting = 18972.93147324 -18828.48396747 entropy T*S EENTRO = 0.05042686 eigenvalues EBANDS = -2133.82508345 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30039328 eV energy without entropy = -383.35082015 energy(sigma->0) = -383.31720224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5210440E-04 (-0.1706122E-06) number of electron 184.0000033 magnetization augmentation part 6.1499974 magnetization Broyden mixing: rms(total) = 0.16021E-03 rms(broyden)= 0.15917E-03 rms(prec ) = 0.18620E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6243 8.5399 5.9924 3.0608 3.0608 2.2443 2.2443 1.3469 1.3469 1.3714 1.1366 1.1366 0.9440 0.9440 0.7383 0.7383 1.1004 1.1004 0.9308 0.9308 0.7515 0.7515 0.7682 0.7589 0.6359 0.6359 0.4009 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21214.50653286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51464209 PAW double counting = 18972.98452151 -18828.53702078 entropy T*S EENTRO = 0.05041268 eigenvalues EBANDS = -2133.81644232 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30044539 eV energy without entropy = -383.35085806 energy(sigma->0) = -383.31724961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5689273E-04 (-0.2583676E-06) number of electron 184.0000033 magnetization augmentation part 6.1499778 magnetization Broyden mixing: rms(total) = 0.19717E-03 rms(broyden)= 0.19683E-03 rms(prec ) = 0.21256E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5898 8.5774 5.9309 3.1440 2.5681 2.5681 1.9566 1.4723 1.4723 1.4092 1.1531 1.1531 0.9446 0.9446 0.7383 0.7383 1.0727 1.0727 0.9404 0.9404 0.7517 0.7517 0.4009 0.8705 0.6358 0.6358 0.7134 0.7134 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21214.51146509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51478466 PAW double counting = 18973.14334801 -18828.69590254 entropy T*S EENTRO = 0.05039873 eigenvalues EBANDS = -2133.81164037 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30050228 eV energy without entropy = -383.35090102 energy(sigma->0) = -383.31730186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3335443E-05 (-0.5879774E-07) number of electron 184.0000033 magnetization augmentation part 6.1499778 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.76826871 -Hartree energ DENC = -21214.51400447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51482063 PAW double counting = 18973.17051389 -18828.72307733 entropy T*S EENTRO = 0.05039824 eigenvalues EBANDS = -2133.80913089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30050562 eV energy without entropy = -383.35090386 energy(sigma->0) = -383.31730503 -------------------------------------------------------------------------------------------------------- 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 -57.5742 2 -57.4117 3 -57.9599 4 -57.6543 5 -57.5414 6 -58.0338 7 -93.0544 8 -93.5128 9 -93.0344 10 -92.7854 11 -92.7489 12 -93.1954 13 -93.5904 14 -93.1309 15 -92.7996 16 -92.7722 17 -79.3551 18 -79.6941 19 -80.4230 20 -80.2378 21 -79.5750 22 -79.8359 23 -80.5189 24 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0.032 -0.006 -3.066 1.326 -0.076 -0.160 0.037 -0.008 -0.018 0.004 0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4938.47142 4296.61555 5622.66853 686.80094 -460.67335 1308.51763 Hartree 6898.07616 6434.09008 7882.36846 586.93989 -389.48908 1255.59081 E(xc) -724.01490 -724.41530 -724.18817 0.27511 -0.30111 0.00268 Local -13827.08787-12719.96887-15473.35787 -1266.45768 828.40637 -2566.08219 n-local -65.34808 -62.86170 -64.61802 -0.35942 -0.21927 -1.59005 augment 10.91818 10.18966 10.07686 -0.33995 1.45307 -0.03551 Kinetic 2747.41445 2742.96914 2724.17688 -6.33694 21.09861 4.65756 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.8078933 -10.6186913 -10.1105814 0.5219417 0.2752489 1.0609279 in kB -1.5679785 -1.8903363 -1.7998827 0.0929159 0.0489997 0.1888661 external PRESSURE = -1.7527325 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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0.114E-12 -.313E-12 -.213E-13 -.386E+02 0.581E+02 0.316E+02 0.638E-02 -.102E-01 0.393E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.46498 10.53600 4.90017 0.003926 -0.000319 -0.000149 8.02441 7.93278 4.16806 -0.001464 -0.002147 0.003802 4.11776 9.11126 3.41924 -0.004534 0.000542 -0.003149 19.34401 12.78153 7.28921 0.078757 0.021937 -0.008360 16.47252 11.63683 7.32945 0.131144 -0.135669 0.215922 17.84265 15.52245 7.28752 0.001519 0.004458 -0.006169 8.08320 9.79657 4.27357 0.001508 -0.003770 -0.002799 5.06410 10.70529 3.68536 0.002761 -0.001257 0.001826 10.82737 10.78058 5.41412 -0.025003 0.020223 -0.008020 13.48733 9.48228 5.41514 -0.009849 0.090896 -0.040747 11.25668 8.43865 7.28279 -0.025489 -0.025899 0.016564 18.16700 11.50615 6.57489 0.081326 0.016867 0.056660 19.27010 14.51284 6.61644 0.013411 0.024754 -0.001637 19.06531 8.45114 6.51724 0.010135 -0.055323 -0.020003 17.12063 6.42177 5.46144 -0.030509 0.014659 -0.021456 16.96308 7.34181 8.38444 0.024195 -0.023710 0.025542 8.46091 10.45816 2.80627 -0.006360 -0.010686 -0.012716 9.28282 10.20297 5.33720 -0.020995 0.004216 -0.006886 5.79958 11.22338 2.27200 -0.002167 0.009314 -0.002726 4.00383 11.92728 4.08959 -0.009152 -0.004756 0.008162 18.08254 11.67034 4.92887 -0.034873 0.006369 0.031538 18.74844 10.00819 6.93473 0.012190 0.039986 -0.000841 19.14241 14.29745 4.95922 0.012894 -0.009491 -0.003395 20.69764 15.34082 6.85218 -0.002040 0.003387 -0.005409 11.86517 9.52112 6.04042 -0.019115 -0.021693 -0.009854 10.38323 9.19424 8.56233 0.005693 -0.009888 0.004270 14.11769 11.09135 5.48451 -0.323898 -0.082092 -0.114978 17.70588 7.40698 6.78837 -0.000877 0.016101 0.014570 18.02156 7.71610 9.68661 0.078454 0.029419 0.055791 18.16959 5.16821 4.90019 -0.031351 0.010598 0.004262 6.11680 9.96382 5.77752 -0.000657 0.001766 -0.003401 6.70034 11.55260 5.26303 0.000297 0.000132 -0.006112 7.69500 10.86052 2.34499 0.004381 -0.002117 -0.000658 7.86954 7.47307 5.15559 -0.001331 -0.005429 0.004287 8.97580 7.55208 3.76658 0.002485 -0.003529 0.001011 7.22096 7.59070 3.49773 0.000978 0.003782 0.002248 3.32224 9.23538 2.66846 -0.000336 0.001163 0.000014 3.65189 8.75660 4.35223 -0.001597 0.003027 -0.001928 4.79020 8.31546 3.06512 -0.002513 -0.006646 -0.002206 5.24435 11.68437 1.62334 -0.000620 0.000027 0.003046 3.15208 11.68116 4.48081 0.001717 -0.007374 0.002055 11.31813 11.17991 4.06649 0.000772 0.000831 -0.006662 10.79308 11.95692 6.32992 0.004192 0.006918 0.008754 14.22268 8.44883 6.21234 0.004479 0.027767 -0.016836 13.56593 9.14008 3.96984 -0.030664 -0.095699 -0.094899 10.31376 7.45534 6.67665 -0.002096 -0.004559 0.004296 12.44172 7.75340 7.86923 0.007920 -0.000786 0.000982 9.43545 9.52393 8.39734 -0.021243 0.005917 -0.003462 10.86380 9.80203 9.22144 -0.000668 0.012140 0.012364 14.83897 11.38074 4.83045 0.062615 -0.007990 -0.181173 14.29058 11.53063 6.38349 -0.257058 0.063192 -0.026440 19.21670 12.81098 8.38484 0.004035 -0.003212 -0.000156 20.36463 12.40578 7.10289 0.061622 0.024938 0.004373 18.45623 12.51556 4.59960 -0.011112 -0.003986 0.000244 16.45801 11.43124 8.40912 0.119765 0.088196 0.059050 15.83870 10.87856 6.85507 0.178452 -0.081282 0.086010 16.01946 12.62084 7.14925 -0.000832 0.098371 0.025975 17.81972 16.53126 6.84663 0.001659 -0.007265 0.001395 17.90420 15.63292 8.38172 0.001731 0.000996 -0.002367 16.88045 15.03964 7.05985 -0.005527 0.002311 0.001200 19.38185 15.04603 4.39027 0.002212 0.000214 -0.003998 20.70890 16.04167 7.52121 -0.002474 0.007001 0.004274 19.41152 8.35057 5.06524 -0.002285 0.004493 0.011605 20.24090 8.04478 7.33876 0.010760 -0.001042 0.006535 15.86639 5.78395 5.95431 0.004124 -0.003101 -0.001191 16.87398 7.28052 4.26843 0.002374 -0.004749 0.001901 15.84910 8.33012 8.48247 -0.001344 -0.001701 0.004202 16.44906 5.95213 8.56288 0.000708 0.009011 -0.010076 18.21869 8.68829 9.91547 -0.021598 -0.050344 -0.019531 18.83297 7.13425 9.88786 -0.055009 0.027677 -0.018734 18.90773 5.39098 4.23763 0.021586 0.000935 -0.022849 18.45545 4.41390 5.51946 0.009865 -0.027021 0.007241 ----------------------------------------------------------------------------------- total drift: 0.003013 -0.041268 -0.006826 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3005056164 eV energy without entropy= -383.3509038603 energy(sigma->0) = -383.31730503 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.496 0.013 2.181 5 0.675 1.515 0.017 2.208 6 0.671 1.504 0.017 2.193 7 0.667 0.959 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.266 1.906 10 0.679 0.988 0.239 1.907 11 0.679 0.982 0.236 1.898 12 0.666 0.965 0.338 1.969 13 0.672 0.959 0.318 1.950 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.897 16 0.679 0.979 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.197 0.006 3.177 26 0.963 2.236 0.014 3.213 27 0.968 2.236 0.014 3.219 28 0.975 2.195 0.006 3.176 29 0.961 2.240 0.014 3.215 30 0.964 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.162 0.002 0.000 0.164 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 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 0.152 68 0.152 0.001 0.000 0.152 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 33.11 55.80 3.04 91.95 total amount of memory used by VASP MPI-rank0 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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): 733.443 User time (sec): 654.375 System time (sec): 79.068 Elapsed time (sec): 734.642 Maximum memory used (kb): 1305256. Average memory used (kb): N/A Minor page faults: 396868 Major page faults: 0 Voluntary context switches: 13383