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 07:59:31 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 0.214 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.266 0.397 0.276- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.136 0.456 0.225- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.650 0.640 0.488- 53 1.10 52 1.11 12 1.85 13 1.86 5 0.557 0.583 0.506- 55 1.10 56 1.11 57 1.11 12 1.84 6 0.597 0.776 0.488- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.268 0.490 0.282- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.167 0.535 0.243- 20 1.66 19 1.67 1 1.86 3 1.87 9 0.359 0.540 0.358- 42 1.48 43 1.49 18 1.66 25 1.75 10 0.445 0.473 0.350- 45 1.49 44 1.52 25 1.73 27 1.77 11 0.373 0.422 0.483- 47 1.49 46 1.50 26 1.73 25 1.76 12 0.611 0.577 0.446- 22 1.65 21 1.67 5 1.84 4 1.85 13 0.645 0.727 0.443- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.637 0.422 0.438- 64 1.50 63 1.50 22 1.64 28 1.73 15 0.573 0.320 0.367- 65 1.49 66 1.50 30 1.70 28 1.77 16 0.566 0.366 0.560- 67 1.48 68 1.49 28 1.74 29 1.80 17 0.280 0.521 0.183- 33 0.98 7 1.66 18 0.307 0.511 0.353- 7 1.65 9 1.66 19 0.191 0.562 0.149- 40 0.98 8 1.67 20 0.132 0.596 0.271- 41 0.97 8 1.66 21 0.601 0.585 0.337- 54 0.99 12 1.67 22 0.629 0.500 0.465- 14 1.64 12 1.65 23 0.640 0.715 0.333- 61 0.97 13 1.68 24 0.692 0.769 0.458- 62 0.96 13 1.67 25 0.393 0.475 0.399- 10 1.73 9 1.75 11 1.76 26 0.344 0.460 0.569- 48 1.01 49 1.02 11 1.73 27 0.458 0.559 0.343- 51 1.03 50 1.05 10 1.77 28 0.592 0.370 0.456- 14 1.73 16 1.74 15 1.77 29 0.604 0.386 0.649- 70 0.97 69 0.99 16 1.80 30 0.606 0.258 0.328- 71 1.02 72 1.04 15 1.70 31 0.202 0.499 0.382- 1 1.10 32 0.222 0.578 0.347- 1 1.10 33 0.255 0.543 0.153- 17 0.98 34 0.260 0.373 0.341- 2 1.10 35 0.297 0.377 0.249- 2 1.10 36 0.239 0.380 0.231- 2 1.10 37 0.109 0.462 0.175- 3 1.10 38 0.120 0.438 0.287- 3 1.10 39 0.158 0.415 0.202- 3 1.10 40 0.172 0.585 0.106- 19 0.98 41 0.103 0.583 0.297- 20 0.97 42 0.375 0.559 0.269- 9 1.48 43 0.358 0.598 0.420- 9 1.49 44 0.472 0.427 0.408- 10 1.52 45 0.449 0.449 0.256- 10 1.49 46 0.342 0.372 0.443- 11 1.50 47 0.413 0.388 0.522- 11 1.49 48 0.313 0.476 0.557- 26 1.01 49 0.360 0.491 0.612- 26 1.02 50 0.490 0.565 0.314- 27 1.05 51 0.459 0.580 0.406- 27 1.03 52 0.644 0.641 0.561- 4 1.11 53 0.685 0.623 0.477- 4 1.10 54 0.616 0.624 0.310- 21 0.99 55 0.557 0.577 0.579- 5 1.10 56 0.542 0.537 0.476- 5 1.11 57 0.539 0.628 0.486- 5 1.11 58 0.596 0.826 0.459- 6 1.10 59 0.599 0.782 0.561- 6 1.10 60 0.564 0.752 0.473- 6 1.10 61 0.648 0.752 0.294- 23 0.97 62 0.692 0.802 0.504- 24 0.96 63 0.649 0.418 0.340- 14 1.50 64 0.677 0.402 0.493- 14 1.50 65 0.531 0.289 0.400- 15 1.49 66 0.564 0.364 0.287- 15 1.50 67 0.530 0.415 0.570- 16 1.48 68 0.550 0.297 0.574- 16 1.49 69 0.608 0.434 0.664- 29 0.99 70 0.629 0.357 0.662- 29 0.97 71 0.631 0.269 0.284- 30 1.02 72 0.616 0.219 0.369- 30 1.04 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) 0.213936720 0.527227540 0.323365030 0.265695520 0.396529410 0.275620520 0.135701960 0.455642490 0.225131360 0.650260530 0.640383170 0.488481170 0.557123670 0.582533380 0.506040760 0.596628600 0.776065600 0.488463510 0.267716430 0.489750340 0.282124830 0.167288340 0.535393830 0.242659410 0.358821570 0.539663860 0.358415330 0.444717390 0.473130520 0.349744770 0.373143950 0.421718650 0.483398110 0.610590370 0.576958090 0.446350870 0.644751980 0.726507470 0.443153360 0.637433720 0.422112700 0.437594710 0.572572000 0.320350350 0.366859240 0.566281980 0.366344260 0.559610740 0.280122380 0.521171330 0.182945020 0.307001120 0.511148750 0.353288940 0.191407180 0.561930780 0.148685110 0.131860970 0.595683530 0.271283720 0.601498550 0.584735930 0.337177880 0.628652230 0.500354660 0.465307770 0.639844350 0.714779160 0.332853300 0.692134040 0.768572460 0.458440870 0.392518320 0.475177990 0.398756500 0.343989320 0.459633750 0.568776460 0.458331260 0.558842250 0.342652720 0.592014530 0.370447740 0.456006930 0.604083860 0.385995060 0.649190330 0.606308310 0.258286740 0.327972770 0.202348870 0.498727070 0.381907460 0.222022680 0.578037000 0.347218140 0.255242420 0.543132840 0.152984910 0.260396890 0.373159170 0.341119660 0.297363750 0.377310250 0.248835120 0.238916170 0.380003610 0.230629320 0.109192580 0.462366480 0.175178370 0.120019420 0.438384030 0.287484930 0.157794420 0.415368030 0.201632150 0.172495550 0.584978940 0.105507250 0.103343340 0.583002230 0.296993410 0.375085120 0.559341300 0.268821430 0.358106320 0.598197740 0.419985840 0.472466680 0.426873730 0.407771090 0.448573740 0.449459480 0.255902700 0.341764520 0.372080770 0.442905430 0.413177030 0.387821720 0.521553140 0.312699820 0.476471130 0.557053790 0.360032860 0.490927350 0.612153380 0.489871780 0.564901810 0.313949050 0.458871170 0.579846520 0.405662560 0.643726250 0.640679600 0.560979760 0.684592440 0.623111920 0.476709180 0.615647560 0.624477140 0.310283850 0.556810580 0.577351550 0.578907270 0.541896530 0.537446370 0.475869360 0.538519040 0.628082620 0.486004670 0.595737810 0.826489240 0.458919110 0.598631910 0.781785400 0.561432360 0.564444230 0.752059670 0.473437460 0.647810680 0.751789220 0.294354010 0.692249840 0.802392820 0.503748760 0.648756070 0.417533210 0.340460600 0.676890660 0.402136840 0.492605850 0.530532430 0.289279520 0.400253860 0.564144800 0.364144850 0.287375620 0.529812500 0.415443750 0.570062670 0.550229760 0.296844830 0.573601060 0.608341210 0.433711200 0.663608520 0.628932830 0.356754720 0.661902520 0.631478250 0.269082540 0.284407330 0.616276160 0.219242960 0.369283170 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) 0.21393672 0.52722754 0.32336503 0.26569552 0.39652941 0.27562052 0.13570196 0.45564249 0.22513136 0.65026053 0.64038317 0.48848117 0.55712367 0.58253338 0.50604076 0.59662860 0.77606560 0.48846351 0.26771643 0.48975034 0.28212483 0.16728834 0.53539383 0.24265941 0.35882157 0.53966386 0.35841533 0.44471739 0.47313052 0.34974477 0.37314395 0.42171865 0.48339811 0.61059037 0.57695809 0.44635087 0.64475198 0.72650747 0.44315336 0.63743372 0.42211270 0.43759471 0.57257200 0.32035035 0.36685924 0.56628198 0.36634426 0.55961074 0.28012238 0.52117133 0.18294502 0.30700112 0.51114875 0.35328894 0.19140718 0.56193078 0.14868511 0.13186097 0.59568353 0.27128372 0.60149855 0.58473593 0.33717788 0.62865223 0.50035466 0.46530777 0.63984435 0.71477916 0.33285330 0.69213404 0.76857246 0.45844087 0.39251832 0.47517799 0.39875650 0.34398932 0.45963375 0.56877646 0.45833126 0.55884225 0.34265272 0.59201453 0.37044774 0.45600693 0.60408386 0.38599506 0.64919033 0.60630831 0.25828674 0.32797277 0.20234887 0.49872707 0.38190746 0.22202268 0.57803700 0.34721814 0.25524242 0.54313284 0.15298491 0.26039689 0.37315917 0.34111966 0.29736375 0.37731025 0.24883512 0.23891617 0.38000361 0.23062932 0.10919258 0.46236648 0.17517837 0.12001942 0.43838403 0.28748493 0.15779442 0.41536803 0.20163215 0.17249555 0.58497894 0.10550725 0.10334334 0.58300223 0.29699341 0.37508512 0.55934130 0.26882143 0.35810632 0.59819774 0.41998584 0.47246668 0.42687373 0.40777109 0.44857374 0.44945948 0.25590270 0.34176452 0.37208077 0.44290543 0.41317703 0.38782172 0.52155314 0.31269982 0.47647113 0.55705379 0.36003286 0.49092735 0.61215338 0.48987178 0.56490181 0.31394905 0.45887117 0.57984652 0.40566256 0.64372625 0.64067960 0.56097976 0.68459244 0.62311192 0.47670918 0.61564756 0.62447714 0.31028385 0.55681058 0.57735155 0.57890727 0.54189653 0.53744637 0.47586936 0.53851904 0.62808262 0.48600467 0.59573781 0.82648924 0.45891911 0.59863191 0.78178540 0.56143236 0.56444423 0.75205967 0.47343746 0.64781068 0.75178922 0.29435401 0.69224984 0.80239282 0.50374876 0.64875607 0.41753321 0.34046060 0.67689066 0.40213684 0.49260585 0.53053243 0.28927952 0.40025386 0.56414480 0.36414485 0.28737562 0.52981250 0.41544375 0.57006267 0.55022976 0.29684483 0.57360106 0.60834121 0.43371120 0.66360852 0.62893283 0.35675472 0.66190252 0.63147825 0.26908254 0.28440733 0.61627616 0.21924296 0.36928317 position of ions in cartesian coordinates (Angst): 6.41810160 10.54455080 4.85047545 7.97086560 7.93058820 4.13430780 4.07105880 9.11284980 3.37697040 19.50781590 12.80766340 7.32721755 16.71371010 11.65066760 7.59061140 17.89885800 15.52131200 7.32695265 8.03149290 9.79500680 4.23187245 5.01865020 10.70787660 3.63989115 10.76464710 10.79327720 5.37622995 13.34152170 9.46261040 5.24617155 11.19431850 8.43437300 7.25097165 18.31771110 11.53916180 6.69526305 19.34255940 14.53014940 6.64730040 19.12301160 8.44225400 6.56392065 17.17716000 6.40700700 5.50288860 16.98845940 7.32688520 8.39416110 8.40367140 10.42342660 2.74417530 9.21003360 10.22297500 5.29933410 5.74221540 11.23861560 2.23027665 3.95582910 11.91367060 4.06925580 18.04495650 11.69471860 5.05766820 18.85956690 10.00709320 6.97961655 19.19533050 14.29558320 4.99279950 20.76402120 15.37144920 6.87661305 11.77554960 9.50355980 5.98134750 10.31967960 9.19267500 8.53164690 13.74993780 11.17684500 5.13979080 17.76043590 7.40895480 6.84010395 18.12251580 7.71990120 9.73785495 18.18924930 5.16573480 4.91959155 6.07046610 9.97454140 5.72861190 6.66068040 11.56074000 5.20827210 7.65727260 10.86265680 2.29477365 7.81190670 7.46318340 5.11679490 8.92091250 7.54620500 3.73252680 7.16748510 7.60007220 3.45943980 3.27577740 9.24732960 2.62767555 3.60058260 8.76768060 4.31227395 4.73383260 8.30736060 3.02448225 5.17486650 11.69957880 1.58260875 3.10030020 11.66004460 4.45490115 11.25255360 11.18682600 4.03232145 10.74318960 11.96395480 6.29978760 14.17400040 8.53747460 6.11656635 13.45721220 8.98918960 3.83854050 10.25293560 7.44161540 6.64358145 12.39531090 7.75643440 7.82329710 9.38099460 9.52942260 8.35580685 10.80098580 9.81854700 9.18230070 14.69615340 11.29803620 4.70923575 13.76613510 11.59693040 6.08493840 19.31178750 12.81359200 8.41469640 20.53777320 12.46223840 7.15063770 18.46942680 12.48954280 4.65425775 16.70431740 11.54703100 8.68360905 16.25689590 10.74892740 7.13804040 16.15557120 12.56165240 7.29007005 17.87213430 16.52978480 6.88378665 17.95895730 15.63570800 8.42148540 16.93332690 15.04119340 7.10156190 19.43432040 15.03578440 4.41531015 20.76749520 16.04785640 7.55623140 19.46268210 8.35066420 5.10690900 20.30671980 8.04273680 7.38908775 15.91597290 5.78559040 6.00380790 16.92434400 7.28289700 4.31063430 15.89437500 8.30887500 8.55094005 16.50689280 5.93689660 8.60401590 18.25023630 8.67422400 9.95412780 18.86798490 7.13509440 9.92853780 18.94434750 5.38165080 4.26610995 18.48828480 4.38485920 5.53924755 -------------------------------------------------------------------------------------------------------- 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 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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 2382 Maximum index for augmentation-charges 1419 (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) : 0.1447704E+04 (-0.4421417E+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 = 14587.94708002 -Hartree energ DENC = -20106.21230130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93218439 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02628939 eigenvalues EBANDS = -1103.83938432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.70382035 eV energy without entropy = 1447.67753097 energy(sigma->0) = 1447.69505723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1216638E+04 (-0.1139818E+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 = 14587.94708002 -Hartree energ DENC = -20106.21230130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93218439 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05856225 eigenvalues EBANDS = -2320.50917675 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.06630078 eV energy without entropy = 231.00773853 energy(sigma->0) = 231.04678003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5922438E+03 (-0.5890029E+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 = 14587.94708002 -Hartree energ DENC = -20106.21230130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93218439 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02542618 eigenvalues EBANDS = -2912.71987061 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.17752914 eV energy without entropy = -361.20295532 energy(sigma->0) = -361.18600453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7156819E+02 (-0.7132204E+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 = 14587.94708002 -Hartree energ DENC = -20106.21230130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93218439 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03772282 eigenvalues EBANDS = -2984.30035650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.74571840 eV energy without entropy = -432.78344121 energy(sigma->0) = -432.75829267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1673127E+01 (-0.1670650E+01) number of electron 184.0000030 magnetization augmentation part 8.2785526 magnetization Broyden mixing: rms(total) = 0.42603E+01 rms(broyden)= 0.42579E+01 rms(prec ) = 0.44206E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20106.21230130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93218439 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03843816 eigenvalues EBANDS = -2985.97419849 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.41884504 eV energy without entropy = -434.45728320 energy(sigma->0) = -434.43165776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4591166E+02 (-0.1489322E+02) number of electron 184.0000024 magnetization augmentation part 6.3735355 magnetization Broyden mixing: rms(total) = 0.20829E+01 rms(broyden)= 0.20821E+01 rms(prec ) = 0.21208E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1467 1.1467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20534.54755482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.23258464 PAW double counting = 10112.60279674 -9967.10047162 entropy T*S EENTRO = 0.02932725 eigenvalues EBANDS = -2531.91265205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.50718423 eV energy without entropy = -388.53651148 energy(sigma->0) = -388.51695998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3451190E+01 (-0.1263477E+01) number of electron 184.0000023 magnetization augmentation part 6.0861096 magnetization Broyden mixing: rms(total) = 0.10395E+01 rms(broyden)= 0.10393E+01 rms(prec ) = 0.10645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2853 1.2853 1.2853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20675.36101888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.33460888 PAW double counting = 14984.67230398 -14839.87041590 entropy T*S EENTRO = 0.03754858 eigenvalues EBANDS = -2395.05780669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.05599440 eV energy without entropy = -385.09354299 energy(sigma->0) = -385.06851060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1446559E+01 (-0.1754522E+00) number of electron 184.0000023 magnetization augmentation part 6.1809964 magnetization Broyden mixing: rms(total) = 0.42501E+00 rms(broyden)= 0.42497E+00 rms(prec ) = 0.44399E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4868 2.3043 1.0781 1.0781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20749.11007122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.32107454 PAW double counting = 17200.57711273 -17055.98787967 entropy T*S EENTRO = 0.03164887 eigenvalues EBANDS = -2323.63010649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60943563 eV energy without entropy = -383.64108450 energy(sigma->0) = -383.61998525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5556409E+00 (-0.9304536E-01) number of electron 184.0000023 magnetization augmentation part 6.1524617 magnetization Broyden mixing: rms(total) = 0.10830E+00 rms(broyden)= 0.10814E+00 rms(prec ) = 0.12791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3229 2.3208 1.0570 1.0570 0.8570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20834.97157129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.59350399 PAW double counting = 18908.19142798 -18763.91336081 entropy T*S EENTRO = 0.02836237 eigenvalues EBANDS = -2241.17094253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05379468 eV energy without entropy = -383.08215705 energy(sigma->0) = -383.06324881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6738990E-01 (-0.1004130E-01) number of electron 184.0000023 magnetization augmentation part 6.1420795 magnetization Broyden mixing: rms(total) = 0.75726E-01 rms(broyden)= 0.75628E-01 rms(prec ) = 0.93550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2908 2.2373 1.4871 1.0538 1.0538 0.6221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20851.49308453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.01587642 PAW double counting = 18953.15433515 -18808.84548237 entropy T*S EENTRO = 0.04520647 eigenvalues EBANDS = -2225.05204152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98640478 eV energy without entropy = -383.03161124 energy(sigma->0) = -383.00147360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3112861E-01 (-0.6749650E-02) number of electron 184.0000022 magnetization augmentation part 6.1401747 magnetization Broyden mixing: rms(total) = 0.66507E-01 rms(broyden)= 0.66373E-01 rms(prec ) = 0.81726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2293 2.1879 1.6889 1.1043 1.1043 0.8342 0.4564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20868.48364110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28467004 PAW double counting = 18936.96648736 -18792.58832933 entropy T*S EENTRO = 0.04999676 eigenvalues EBANDS = -2208.37324551 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95527617 eV energy without entropy = -383.00527293 energy(sigma->0) = -382.97194176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1625241E-01 (-0.1706076E-02) number of electron 184.0000023 magnetization augmentation part 6.1396304 magnetization Broyden mixing: rms(total) = 0.66037E-01 rms(broyden)= 0.65762E-01 rms(prec ) = 0.79773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2793 2.3198 2.3198 1.0934 1.0934 0.8986 0.8986 0.3319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20880.16455860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48218271 PAW double counting = 18938.51545003 -18794.10389441 entropy T*S EENTRO = 0.05285377 eigenvalues EBANDS = -2196.90984288 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93902376 eV energy without entropy = -382.99187753 energy(sigma->0) = -382.95664169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1107030E-01 (-0.1457083E-01) number of electron 184.0000023 magnetization augmentation part 6.1410883 magnetization Broyden mixing: rms(total) = 0.75533E-01 rms(broyden)= 0.75224E-01 rms(prec ) = 0.86330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1707 2.4239 2.4239 1.1032 1.1032 0.8267 0.8267 0.4000 0.2583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20898.94020330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79221367 PAW double counting = 18932.18782621 -18787.73585929 entropy T*S EENTRO = 0.05505171 eigenvalues EBANDS = -2178.47576808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92795347 eV energy without entropy = -382.98300518 energy(sigma->0) = -382.94630404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.8631609E-02 (-0.1020117E-02) number of electron 184.0000023 magnetization augmentation part 6.1381199 magnetization Broyden mixing: rms(total) = 0.22908E-01 rms(broyden)= 0.22797E-01 rms(prec ) = 0.33424E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2195 2.7316 2.7316 1.1051 1.1051 1.0367 0.7623 0.6050 0.6050 0.2931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20903.19656695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85230418 PAW double counting = 18928.17936477 -18783.71804122 entropy T*S EENTRO = 0.05089056 eigenvalues EBANDS = -2174.27605880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91932186 eV energy without entropy = -382.97021242 energy(sigma->0) = -382.93628538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2666400E-02 (-0.1082779E-02) number of electron 184.0000023 magnetization augmentation part 6.1358135 magnetization Broyden mixing: rms(total) = 0.23813E-01 rms(broyden)= 0.23714E-01 rms(prec ) = 0.30103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2069 2.7757 2.7757 1.2058 1.2058 1.0226 1.0226 0.6408 0.6408 0.4826 0.2963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20917.77587909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03511527 PAW double counting = 18906.96741666 -18762.48407881 entropy T*S EENTRO = 0.05047194 eigenvalues EBANDS = -2159.90381984 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92198826 eV energy without entropy = -382.97246019 energy(sigma->0) = -382.93881224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.7292310E-02 (-0.5476756E-03) number of electron 184.0000023 magnetization augmentation part 6.1342143 magnetization Broyden mixing: rms(total) = 0.14452E-01 rms(broyden)= 0.14403E-01 rms(prec ) = 0.20099E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2094 3.3932 2.5299 1.3009 1.3009 0.9860 0.9860 0.9371 0.5577 0.5577 0.4567 0.2972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20923.37342822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07802254 PAW double counting = 18894.81167726 -18750.32917853 entropy T*S EENTRO = 0.05094411 eigenvalues EBANDS = -2154.35610336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92928057 eV energy without entropy = -382.98022468 energy(sigma->0) = -382.94626194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6018529E-02 (-0.1647075E-03) number of electron 184.0000023 magnetization augmentation part 6.1343189 magnetization Broyden mixing: rms(total) = 0.11125E-01 rms(broyden)= 0.11108E-01 rms(prec ) = 0.15370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3010 3.9794 2.4082 2.1491 1.0041 1.0041 1.1841 1.0390 1.0390 0.5411 0.5411 0.4246 0.2977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20929.85348485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13564671 PAW double counting = 18886.71070208 -18742.22255362 entropy T*S EENTRO = 0.05029872 eigenvalues EBANDS = -2147.94469376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93529910 eV energy without entropy = -382.98559782 energy(sigma->0) = -382.95206534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1256701E-01 (-0.3289025E-03) number of electron 184.0000023 magnetization augmentation part 6.1342279 magnetization Broyden mixing: rms(total) = 0.11225E-01 rms(broyden)= 0.11183E-01 rms(prec ) = 0.13484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3687 4.9031 2.4574 2.4574 1.2341 0.9889 0.9889 1.0478 1.0478 0.8195 0.6093 0.5293 0.2982 0.4110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20938.16104497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18549360 PAW double counting = 18879.76488722 -18735.27617623 entropy T*S EENTRO = 0.05099441 eigenvalues EBANDS = -2139.70080576 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94786611 eV energy without entropy = -382.99886052 energy(sigma->0) = -382.96486425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6665127E-02 (-0.1252018E-03) number of electron 184.0000023 magnetization augmentation part 6.1343172 magnetization Broyden mixing: rms(total) = 0.42700E-02 rms(broyden)= 0.42429E-02 rms(prec ) = 0.56396E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4125 5.6178 2.5122 2.4659 1.2543 1.2075 1.2075 1.0502 1.0502 0.8890 0.6972 0.5584 0.5584 0.2982 0.4079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20941.97175133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19831378 PAW double counting = 18875.26274082 -18730.77138309 entropy T*S EENTRO = 0.05053377 eigenvalues EBANDS = -2135.91177081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95453124 eV energy without entropy = -383.00506501 energy(sigma->0) = -382.97137583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 315 total energy-change (2. order) :-0.6410743E-02 (-0.4613411E-04) number of electron 184.0000023 magnetization augmentation part 6.1341418 magnetization Broyden mixing: rms(total) = 0.33556E-02 rms(broyden)= 0.33511E-02 rms(prec ) = 0.42671E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4618 6.1449 2.8994 2.4352 1.4204 1.4204 1.1620 1.0391 1.0391 0.8857 0.8857 0.7801 0.5544 0.5544 0.2982 0.4075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20943.68208763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19632400 PAW double counting = 18877.08859256 -18732.59541118 entropy T*S EENTRO = 0.05052125 eigenvalues EBANDS = -2134.20766659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96094198 eV energy without entropy = -383.01146323 energy(sigma->0) = -382.97778240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5175722E-02 (-0.2336559E-04) number of electron 184.0000023 magnetization augmentation part 6.1339434 magnetization Broyden mixing: rms(total) = 0.31096E-02 rms(broyden)= 0.31083E-02 rms(prec ) = 0.36996E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5348 6.8852 3.2311 2.3225 2.1454 1.2097 1.2097 1.0453 1.0453 0.9858 0.9858 0.8344 0.8344 0.5577 0.5577 0.2982 0.4081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20944.68938425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19268144 PAW double counting = 18881.51723538 -18737.02463746 entropy T*S EENTRO = 0.05052139 eigenvalues EBANDS = -2133.20131982 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96611770 eV energy without entropy = -383.01663909 energy(sigma->0) = -382.98295816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4634350E-02 (-0.2963260E-04) number of electron 184.0000023 magnetization augmentation part 6.1340287 magnetization Broyden mixing: rms(total) = 0.21132E-02 rms(broyden)= 0.21035E-02 rms(prec ) = 0.25106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5841 7.4170 3.6242 2.3977 2.3977 1.1830 1.1830 1.1640 1.1640 0.9214 0.9214 1.0006 1.0006 0.7215 0.5640 0.5640 0.2982 0.4081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20945.28724239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18523666 PAW double counting = 18885.60653689 -18741.11307304 entropy T*S EENTRO = 0.05059165 eigenvalues EBANDS = -2132.60158743 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97075205 eV energy without entropy = -383.02134370 energy(sigma->0) = -382.98761593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1901087E-02 (-0.9915833E-05) number of electron 184.0000023 magnetization augmentation part 6.1340227 magnetization Broyden mixing: rms(total) = 0.16637E-02 rms(broyden)= 0.16621E-02 rms(prec ) = 0.18832E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5910 7.5483 3.8676 2.3918 2.3918 1.5728 1.4303 1.0132 1.0132 0.9722 0.9722 0.9961 0.9961 0.9149 0.7268 0.5619 0.5619 0.2982 0.4081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20945.45951942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18126540 PAW double counting = 18886.22557817 -18741.73173989 entropy T*S EENTRO = 0.05055963 eigenvalues EBANDS = -2132.42758264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97265314 eV energy without entropy = -383.02321276 energy(sigma->0) = -382.98950635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9999446E-03 (-0.4231002E-05) number of electron 184.0000023 magnetization augmentation part 6.1339705 magnetization Broyden mixing: rms(total) = 0.76499E-03 rms(broyden)= 0.75886E-03 rms(prec ) = 0.93429E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6455 7.8692 4.5868 2.5530 2.5530 1.6896 1.3043 1.3043 1.0644 1.0644 1.0214 1.0214 0.9068 0.9068 0.8186 0.7729 0.5607 0.5607 0.2982 0.4081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20945.49770176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17915939 PAW double counting = 18885.73302432 -18741.23930232 entropy T*S EENTRO = 0.05053523 eigenvalues EBANDS = -2132.38815356 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97365308 eV energy without entropy = -383.02418831 energy(sigma->0) = -382.99049816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.6573377E-03 (-0.2637124E-05) number of electron 184.0000023 magnetization augmentation part 6.1339138 magnetization Broyden mixing: rms(total) = 0.54057E-03 rms(broyden)= 0.54028E-03 rms(prec ) = 0.64285E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6791 8.1804 4.8822 2.6833 2.6833 1.6516 1.6516 1.0233 1.0233 1.2588 1.1250 1.1250 0.9078 0.9078 1.0314 0.8564 0.7619 0.2982 0.5610 0.5610 0.4081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20945.56781043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17869236 PAW double counting = 18885.61294194 -18741.11939766 entropy T*S EENTRO = 0.05053616 eigenvalues EBANDS = -2132.31805840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97431042 eV energy without entropy = -383.02484658 energy(sigma->0) = -382.99115581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3060329E-03 (-0.8298145E-06) number of electron 184.0000023 magnetization augmentation part 6.1339011 magnetization Broyden mixing: rms(total) = 0.33711E-03 rms(broyden)= 0.33576E-03 rms(prec ) = 0.39783E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7184 8.3890 5.2967 2.8787 2.6000 1.9887 1.9887 1.0652 1.0652 1.2238 1.2238 1.0736 1.0255 1.0255 0.9073 0.9073 0.8447 0.7541 0.2982 0.5610 0.5610 0.4081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20945.61981308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17891974 PAW double counting = 18884.85283657 -18740.35932806 entropy T*S EENTRO = 0.05054570 eigenvalues EBANDS = -2132.26656293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97461645 eV energy without entropy = -383.02516215 energy(sigma->0) = -382.99146502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1615277E-03 (-0.6361802E-06) number of electron 184.0000023 magnetization augmentation part 6.1339048 magnetization Broyden mixing: rms(total) = 0.20846E-03 rms(broyden)= 0.20799E-03 rms(prec ) = 0.24768E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7317 8.5240 5.4895 3.0832 2.5303 2.1632 2.1632 1.3509 1.3509 1.0356 1.0356 1.1093 1.1093 0.9239 0.9239 0.9985 0.8655 0.8655 0.7471 0.2982 0.5610 0.5610 0.4081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20945.64144485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17885518 PAW double counting = 18884.60648218 -18740.11307494 entropy T*S EENTRO = 0.05054190 eigenvalues EBANDS = -2132.24492307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97477798 eV energy without entropy = -383.02531989 energy(sigma->0) = -382.99162528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6966213E-04 (-0.2971477E-06) number of electron 184.0000023 magnetization augmentation part 6.1339253 magnetization Broyden mixing: rms(total) = 0.23337E-03 rms(broyden)= 0.23324E-03 rms(prec ) = 0.25747E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7345 8.6067 5.8355 3.4250 2.4383 2.4383 1.4929 1.4929 1.0695 1.0695 1.2686 1.2686 1.2689 1.0368 1.0368 0.9209 0.9209 0.8644 0.8644 0.7473 0.2982 0.5610 0.5610 0.4081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20945.65053861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17869079 PAW double counting = 18884.58031951 -18740.08690019 entropy T*S EENTRO = 0.05054555 eigenvalues EBANDS = -2132.23575031 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97484764 eV energy without entropy = -383.02539319 energy(sigma->0) = -382.99169616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2593252E-04 (-0.1397886E-06) number of electron 184.0000023 magnetization augmentation part 6.1339224 magnetization Broyden mixing: rms(total) = 0.15722E-03 rms(broyden)= 0.15678E-03 rms(prec ) = 0.17743E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7498 8.6233 6.0896 3.5257 2.4380 2.4380 1.7288 1.7288 1.4464 1.4464 1.0444 1.0444 1.2231 1.0712 1.0712 0.9167 0.9167 0.8985 0.8985 0.8670 0.7500 0.2982 0.5610 0.5610 0.4081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20945.65581565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17876504 PAW double counting = 18884.56519624 -18740.07178250 entropy T*S EENTRO = 0.05054926 eigenvalues EBANDS = -2132.23057159 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97487358 eV energy without entropy = -383.02542284 energy(sigma->0) = -382.99172333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2713261E-04 (-0.1298135E-06) number of electron 184.0000023 magnetization augmentation part 6.1339102 magnetization Broyden mixing: rms(total) = 0.11334E-03 rms(broyden)= 0.11317E-03 rms(prec ) = 0.12538E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7672 8.7180 6.3773 3.9135 2.5960 2.5960 1.9917 1.3445 1.3445 1.4579 1.4579 1.0495 1.0495 1.1361 1.1361 0.2982 0.9128 0.9128 0.4081 0.5610 0.5610 0.9523 0.9523 0.7464 0.8530 0.8530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20945.66287987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17882026 PAW double counting = 18884.72501242 -18740.23157249 entropy T*S EENTRO = 0.05054716 eigenvalues EBANDS = -2132.22361380 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97490071 eV energy without entropy = -383.02544786 energy(sigma->0) = -382.99174976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1250742E-04 (-0.5684017E-07) number of electron 184.0000023 magnetization augmentation part 6.1339188 magnetization Broyden mixing: rms(total) = 0.65125E-04 rms(broyden)= 0.64997E-04 rms(prec ) = 0.74624E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7683 8.7772 6.4977 4.1457 2.6758 2.5558 1.4727 1.4727 1.8285 1.8285 1.0516 1.0516 1.3336 1.3336 0.2982 0.4081 0.9184 0.9184 1.0184 1.0184 0.5610 0.5610 0.8623 0.8623 0.7499 0.8878 0.8878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20945.66499991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17870949 PAW double counting = 18884.69463066 -18740.20117028 entropy T*S EENTRO = 0.05054729 eigenvalues EBANDS = -2132.22141608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97491322 eV energy without entropy = -383.02546051 energy(sigma->0) = -382.99176231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6959175E-05 (-0.3513261E-07) number of electron 184.0000023 magnetization augmentation part 6.1339188 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14587.94708002 -Hartree energ DENC = -20945.66628508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17868753 PAW double counting = 18884.70402764 -18740.21056065 entropy T*S EENTRO = 0.05054436 eigenvalues EBANDS = -2132.22011959 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97492018 eV energy without entropy = -383.02546453 energy(sigma->0) = -382.99176829 -------------------------------------------------------------------------------------------------------- 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 -57.4948 2 -57.3630 3 -57.9139 4 -57.6696 5 -57.5624 6 -58.0784 7 -92.9794 8 -93.4334 9 -92.9838 10 -92.7728 11 -92.8237 12 -93.1383 13 -93.6385 14 -93.1655 15 -92.8731 16 -93.0022 17 -79.2979 18 -79.6201 19 -80.3806 20 -80.1860 21 -79.5460 22 -79.8076 23 -80.5161 24 -80.3137 25 -71.9753 26 -72.3109 27 -72.0973 28 -72.0445 29 -72.2855 30 -72.3518 31 -41.6391 32 -41.5392 33 -43.4095 34 -41.1662 35 -41.1207 36 -41.2273 37 -41.7161 38 -41.7450 39 -41.6730 40 -44.6343 41 -44.6046 42 -39.6362 43 -39.7764 44 -39.6279 45 -39.8081 46 -39.6790 47 -39.8409 48 -43.0306 49 -42.9482 50 -42.4656 51 -42.6389 52 -41.8486 53 -41.7534 54 -43.5128 55 -41.4776 56 -41.3890 57 -41.3894 58 -41.8523 59 -41.8724 60 -41.8073 61 -44.8552 62 -44.8835 63 -39.9167 64 -39.7781 65 -39.8984 66 -39.7786 67 -39.9988 68 -40.0202 69 -43.3219 70 -43.5991 71 -43.0260 72 -42.8678 E-fermi : -5.2594 XC(G=0): -1.0301 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0949 2.00000 2 -24.9391 2.00000 3 -24.5773 2.00000 4 -24.3808 2.00000 5 -24.1459 2.00000 6 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-0.003 8.432 -0.002 0.005 -18.634 0.003 0.003 0.005 0.005 -0.002 8.425 -0.010 0.003 -18.621 total augmentation occupancy for first ion, spin component: 1 7.273 -3.085 0.098 0.199 -0.038 0.015 0.031 -0.006 -3.085 1.336 -0.074 -0.158 0.036 -0.008 -0.017 0.004 0.098 -0.074 1.592 -0.001 -0.006 0.138 -0.003 0.006 0.199 -0.158 -0.001 1.588 0.003 -0.003 0.131 -0.002 -0.038 0.036 -0.006 0.003 1.607 0.006 -0.002 0.125 0.015 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.125 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 4846.60917 4176.75466 5564.57081 617.62588 -470.09265 1251.08144 Hartree 6829.90138 6293.81900 7821.95558 551.99904 -405.38274 1239.99963 E(xc) -723.70943 -724.05585 -723.90694 0.18024 -0.30257 -0.08876 Local -13662.76063-12459.80027-15358.99684 -1169.26826 856.51773 -2497.61010 n-local -65.48116 -61.81330 -63.42491 -1.44674 0.45566 -4.15254 augment 10.76261 10.15855 9.94292 -0.19111 1.34647 0.17381 Kinetic 2744.93526 2742.07676 2722.72678 0.90468 18.15301 10.30153 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.9800560 -10.0976955 -14.3698675 -0.1962717 0.6949238 -0.2949799 in kB -1.2425875 -1.7975888 -2.5581196 -0.0349402 0.1237101 -0.0525122 external PRESSURE = -1.8660986 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 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-.186E+01 0.505E+01 -.390E+01 0.292E-05 0.657E-04 0.295E-04 ----------------------------------------------------------------------------------------------- 0.307E+02 -.531E+02 -.388E+02 0.853E-13 0.853E-13 -.561E-12 -.307E+02 0.531E+02 0.388E+02 0.204E-02 -.162E-02 0.726E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.41810 10.54455 4.85048 0.014258 -0.039454 -0.018652 7.97087 7.93059 4.13431 0.025261 0.004653 0.006271 4.07106 9.11285 3.37697 0.007147 0.000748 0.002131 19.50782 12.80766 7.32722 0.042937 0.066978 0.086504 16.71371 11.65067 7.59061 -0.472481 -0.028948 -0.431386 17.89886 15.52131 7.32695 0.022296 -0.045704 -0.014065 8.03149 9.79501 4.23187 -0.097720 0.002011 -0.162162 5.01865 10.70788 3.63989 -0.014022 -0.100963 0.096763 10.76465 10.79328 5.37623 -0.333962 -0.109079 -0.163364 13.34152 9.46261 5.24617 0.400676 0.367669 0.318242 11.19432 8.43437 7.25097 -0.039648 -0.112294 -0.205175 18.31771 11.53916 6.69526 0.084351 -0.224142 -0.372472 19.34256 14.53015 6.64730 0.089692 -0.023969 -0.013968 19.12301 8.44225 6.56392 0.328883 0.093085 0.028101 17.17716 6.40701 5.50289 -0.342372 0.582751 0.002673 16.98846 7.32689 8.39416 1.136649 0.205782 1.372974 8.40367 10.42343 2.74418 0.144619 -0.097132 0.164584 9.21003 10.22297 5.29933 0.185697 0.112448 0.121266 5.74222 11.23862 2.23028 -0.151042 0.183624 -0.296179 3.95583 11.91367 4.06926 -0.238967 0.063206 0.076870 18.04496 11.69472 5.05767 0.198922 0.221454 0.127752 18.85957 10.00709 6.97962 0.051194 0.153306 0.035495 19.19533 14.29558 4.99280 0.041164 -0.010689 0.113866 20.76402 15.37145 6.87661 -0.067650 -0.286991 -0.407939 11.77555 9.50356 5.98135 -0.234102 -0.061752 0.040834 10.31968 9.19268 8.53165 0.363075 0.097106 0.137084 13.74994 11.17684 5.13979 1.065835 -0.560471 0.278713 17.76044 7.40895 6.84010 -0.062665 -0.143245 -0.386164 18.12252 7.71990 9.73785 -3.361264 -0.196094 -2.031532 18.18925 5.16573 4.91959 0.775485 -1.052080 0.326299 6.07047 9.97454 5.72861 -0.008372 0.006663 0.023391 6.66068 11.56074 5.20827 -0.009628 0.003903 0.001607 7.65727 10.86266 2.29477 -0.140676 0.057845 -0.069504 7.81191 7.46318 5.11679 -0.012324 0.007514 0.025278 8.92091 7.54621 3.73253 -0.004861 0.003143 -0.008637 7.16749 7.60007 3.45944 -0.013324 -0.024184 -0.016299 3.27578 9.24733 2.62768 -0.005664 -0.023992 -0.008085 3.60058 8.76768 4.31227 0.011989 0.006160 -0.024584 4.73383 8.30736 3.02448 -0.017835 0.022180 0.001748 5.17487 11.69958 1.58261 0.179658 -0.144779 0.202462 3.10030 11.66004 4.45490 0.148696 0.026822 -0.068520 11.25255 11.18683 4.03232 -0.116865 0.008280 -0.063594 10.74319 11.96395 6.29979 0.014992 -0.007299 0.035574 14.17400 8.53747 6.11657 -0.056286 0.222401 -0.205627 13.45721 8.98919 3.83854 -0.158324 -0.130764 -0.065911 10.25294 7.44162 6.64358 0.044626 0.033625 0.103059 12.39531 7.75643 7.82330 -0.054197 0.044236 0.005845 9.38099 9.52942 8.35581 -0.231443 0.054798 -0.049465 10.80099 9.81855 9.18230 -0.081559 -0.145648 -0.128446 14.69615 11.29804 4.70924 -0.751285 0.236344 0.309569 13.76614 11.59693 6.08494 0.177873 -0.016631 -0.425310 19.31179 12.81359 8.41470 0.261757 0.096774 0.003621 20.53777 12.46224 7.15064 0.100910 0.086195 0.072378 18.46943 12.48954 4.65426 -0.203956 -0.230526 0.209030 16.70432 11.54703 8.68361 0.141947 -0.019142 -0.069582 16.25690 10.74893 7.13804 -0.600540 0.231131 0.291147 16.15557 12.56165 7.29007 0.002339 -0.375578 0.122642 17.87213 16.52978 6.88379 0.017583 -0.018280 0.006869 17.95896 15.63571 8.42149 0.020886 -0.003026 -0.026009 16.93333 15.04119 7.10156 0.059568 -0.016861 -0.008831 19.43432 15.03578 4.41531 0.011301 0.067073 -0.058145 20.76750 16.04786 7.55623 0.036313 0.414760 0.366876 19.46268 8.35066 5.10691 -0.035470 -0.056643 0.057680 20.30672 8.04274 7.38909 -0.082716 -0.074517 -0.084885 15.91597 5.78559 6.00381 0.033873 0.004445 0.025611 16.92434 7.28290 4.31063 0.023114 -0.081923 0.152868 15.89437 8.30888 8.55094 -0.167409 0.126767 -0.021091 16.50689 5.93690 8.60402 -0.062988 -0.060675 -0.009565 18.25024 8.67422 9.95413 0.405743 1.233859 0.429392 18.86798 7.13509 9.92854 2.035580 -1.306151 0.568587 18.94435 5.38165 4.26611 -0.160172 0.025012 0.077530 18.48828 4.38486 5.53925 -0.315098 0.654870 -0.514035 ----------------------------------------------------------------------------------- total drift: -0.002095 -0.030297 0.023218 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.9749201759 eV energy without entropy= -383.0254645331 energy(sigma->0) = -382.99176829 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.494 0.013 2.179 2 0.672 1.505 0.017 2.194 3 0.671 1.503 0.017 2.192 4 0.673 1.504 0.013 2.190 5 0.672 1.510 0.017 2.199 6 0.671 1.501 0.017 2.189 7 0.667 0.962 0.335 1.964 8 0.673 0.963 0.322 1.957 9 0.679 0.961 0.265 1.905 10 0.682 0.977 0.229 1.888 11 0.678 0.977 0.233 1.889 12 0.669 0.972 0.341 1.982 13 0.672 0.956 0.316 1.944 14 0.673 0.965 0.277 1.914 15 0.679 0.982 0.239 1.899 16 0.680 0.965 0.222 1.866 17 1.243 2.951 0.010 4.205 18 1.236 2.971 0.005 4.212 19 1.242 2.950 0.010 4.202 20 1.245 2.945 0.010 4.200 21 1.244 2.940 0.010 4.193 22 1.233 2.980 0.004 4.218 23 1.242 2.952 0.010 4.204 24 1.245 2.950 0.011 4.206 25 0.974 2.200 0.006 3.180 26 0.965 2.231 0.014 3.210 27 0.982 2.174 0.015 3.171 28 0.974 2.200 0.006 3.180 29 0.962 2.257 0.015 3.234 30 0.965 2.227 0.014 3.205 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.150 0.006 0.000 0.156 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 0.163 39 0.161 0.002 0.000 0.163 40 0.152 0.006 0.000 0.158 41 0.154 0.006 0.000 0.160 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.149 0.001 0.000 0.150 45 0.152 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.162 0.004 0.000 0.166 49 0.160 0.004 0.000 0.164 50 0.154 0.004 0.000 0.158 51 0.158 0.004 0.000 0.162 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.147 0.006 0.000 0.153 55 0.161 0.002 0.000 0.164 56 0.160 0.002 0.000 0.162 57 0.160 0.002 0.000 0.162 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.155 0.006 0.000 0.161 62 0.158 0.006 0.000 0.165 63 0.151 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.150 0.001 0.000 0.151 67 0.153 0.001 0.000 0.154 68 0.152 0.001 0.000 0.153 69 0.169 0.005 0.000 0.174 70 0.175 0.005 0.000 0.181 71 0.160 0.004 0.000 0.164 72 0.155 0.004 0.000 0.159 -------------------------------------------------- tot 33.13 55.73 3.02 91.88 total amount of memory used by VASP MPI-rank0 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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): 679.872 User time (sec): 606.743 System time (sec): 73.129 Elapsed time (sec): 679.873 Maximum memory used (kb): 1305124. Average memory used (kb): N/A Minor page faults: 373704 Major page faults: 0 Voluntary context switches: 12534