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 00:00:24 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.347 0.565 0.421- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.360 0.456 0.568- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.452 0.549 0.411- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.595 0.318 0.311- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.531 0.360 0.464- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.518 0.218 0.269- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.328 0.532 0.532- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.403 0.607 0.417- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.223 0.515 0.555- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.167 0.432 0.678- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.219 0.367 0.523- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.590 0.352 0.427- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.579 0.229 0.293- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.656 0.471 0.461- 64 1.49 63 1.49 22 1.65 28 1.74 15 0.647 0.580 0.599- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.617 0.606 0.409- 68 1.49 67 1.50 29 1.72 28 1.76 17 0.332 0.592 0.608- 33 0.98 7 1.65 18 0.275 0.510 0.524- 9 1.64 7 1.65 19 0.404 0.651 0.512- 40 0.97 8 1.68 20 0.403 0.658 0.329- 41 0.97 8 1.66 21 0.618 0.302 0.496- 54 0.98 12 1.66 22 0.612 0.427 0.433- 14 1.65 12 1.65 23 0.594 0.190 0.387- 61 0.97 13 1.68 24 0.608 0.192 0.213- 62 0.97 13 1.67 25 0.203 0.437 0.587- 9 1.75 10 1.75 11 1.76 26 0.220 0.379 0.409- 48 1.02 49 1.02 11 1.72 27 0.120 0.481 0.671- 50 1.02 51 1.02 10 1.73 28 0.641 0.552 0.488- 14 1.74 15 1.75 16 1.76 29 0.628 0.587 0.299- 69 1.02 70 1.02 16 1.72 30 0.700 0.600 0.635- 72 1.02 71 1.02 15 1.73 31 0.347 0.524 0.371- 1 1.10 32 0.322 0.602 0.399- 1 1.11 33 0.355 0.624 0.595- 17 0.98 34 0.357 0.415 0.519- 2 1.10 35 0.347 0.438 0.632- 2 1.10 36 0.396 0.467 0.576- 2 1.10 37 0.484 0.577 0.410- 3 1.10 38 0.450 0.519 0.350- 3 1.10 39 0.453 0.515 0.468- 3 1.10 40 0.430 0.681 0.523- 19 0.97 41 0.431 0.667 0.301- 20 0.97 42 0.217 0.561 0.633- 9 1.49 43 0.198 0.542 0.477- 9 1.49 44 0.155 0.361 0.686- 10 1.49 45 0.190 0.457 0.760- 10 1.49 46 0.265 0.345 0.547- 11 1.49 47 0.186 0.313 0.543- 11 1.49 48 0.247 0.403 0.381- 26 1.02 49 0.192 0.390 0.375- 26 1.02 50 0.120 0.528 0.695- 27 1.02 51 0.097 0.475 0.621- 27 1.02 52 0.575 0.350 0.265- 4 1.10 53 0.630 0.323 0.291- 4 1.10 54 0.617 0.255 0.478- 21 0.98 55 0.511 0.393 0.420- 5 1.10 56 0.529 0.382 0.532- 5 1.10 57 0.514 0.311 0.467- 5 1.10 58 0.508 0.165 0.264- 6 1.10 59 0.508 0.242 0.206- 6 1.10 60 0.497 0.241 0.322- 6 1.10 61 0.597 0.142 0.385- 23 0.97 62 0.595 0.188 0.154- 24 0.97 63 0.678 0.443 0.542- 14 1.49 64 0.688 0.471 0.385- 14 1.49 65 0.620 0.642 0.605- 15 1.49 66 0.631 0.527 0.661- 15 1.49 67 0.567 0.605 0.417- 16 1.50 68 0.634 0.675 0.427- 16 1.49 69 0.611 0.548 0.270- 29 1.02 70 0.659 0.590 0.275- 29 1.02 71 0.721 0.563 0.653- 30 1.02 72 0.717 0.639 0.608- 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) 0.347423890 0.564717170 0.421353900 0.360021320 0.455749210 0.567804260 0.451736460 0.549234100 0.410893080 0.594537500 0.317941150 0.310511230 0.530504990 0.360210040 0.464125990 0.517684320 0.218250550 0.268962420 0.328387410 0.531714620 0.532409910 0.402665570 0.606834140 0.417168800 0.223137150 0.515340520 0.555082710 0.167450300 0.432263850 0.678360440 0.219091700 0.366607580 0.522580930 0.589761210 0.351510670 0.427492490 0.578586580 0.228854750 0.292601880 0.656138280 0.471395200 0.461168660 0.646890770 0.580022070 0.598544830 0.616758780 0.606130250 0.408759140 0.331626600 0.591986810 0.607675700 0.275466370 0.509725990 0.524474630 0.404263100 0.651256090 0.512264880 0.402986070 0.657722590 0.329382140 0.618387300 0.302437570 0.495518730 0.612409060 0.426546450 0.432518110 0.593868380 0.190223710 0.386874130 0.608304550 0.191858780 0.212713500 0.203486590 0.436619310 0.586515820 0.220309920 0.378973740 0.408963700 0.119943870 0.480599130 0.671178940 0.640645070 0.552476180 0.488248360 0.627747910 0.587088370 0.299185030 0.699916050 0.599837920 0.634704530 0.346975700 0.524284540 0.371320320 0.322491580 0.601889770 0.399355100 0.355413750 0.624119450 0.594619290 0.356700710 0.414751190 0.519306160 0.347346820 0.437692400 0.632308150 0.395733520 0.466726510 0.576097680 0.483516800 0.576882890 0.410118320 0.450310390 0.518644050 0.349921470 0.452700950 0.515072540 0.468324010 0.429520920 0.680560650 0.522551790 0.431328210 0.666532170 0.300611140 0.217347950 0.560984260 0.633097690 0.197611620 0.541882930 0.477386470 0.154558580 0.360568560 0.686493280 0.190485980 0.456602820 0.760261090 0.265017060 0.344918900 0.547489850 0.185957230 0.313189740 0.542854640 0.246743070 0.402975430 0.381024300 0.191834710 0.389639350 0.374956970 0.119745760 0.528185140 0.694960900 0.097270240 0.474664290 0.621415370 0.575122090 0.349709680 0.264568880 0.629864930 0.323087330 0.290921670 0.616836240 0.255297470 0.478035570 0.511389800 0.393186090 0.419569700 0.529290690 0.381690210 0.531643490 0.513718330 0.311301350 0.466508780 0.508347560 0.165147670 0.264305640 0.508454030 0.242433630 0.205585980 0.497261910 0.241179930 0.321689330 0.596524760 0.141877150 0.384627290 0.595095410 0.187847410 0.153993420 0.678144670 0.442580340 0.541813760 0.687871490 0.470966020 0.384525080 0.619620040 0.642283070 0.605352410 0.630765360 0.527110640 0.660579950 0.567022780 0.605215590 0.416942840 0.633687610 0.674905990 0.427466870 0.611493850 0.548340480 0.269667910 0.659430280 0.590396680 0.275373400 0.721281540 0.562682350 0.652760710 0.716859980 0.638991180 0.607640740 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) 0.34742389 0.56471717 0.42135390 0.36002132 0.45574921 0.56780426 0.45173646 0.54923410 0.41089308 0.59453750 0.31794115 0.31051123 0.53050499 0.36021004 0.46412599 0.51768432 0.21825055 0.26896242 0.32838741 0.53171462 0.53240991 0.40266557 0.60683414 0.41716880 0.22313715 0.51534052 0.55508271 0.16745030 0.43226385 0.67836044 0.21909170 0.36660758 0.52258093 0.58976121 0.35151067 0.42749249 0.57858658 0.22885475 0.29260188 0.65613828 0.47139520 0.46116866 0.64689077 0.58002207 0.59854483 0.61675878 0.60613025 0.40875914 0.33162660 0.59198681 0.60767570 0.27546637 0.50972599 0.52447463 0.40426310 0.65125609 0.51226488 0.40298607 0.65772259 0.32938214 0.61838730 0.30243757 0.49551873 0.61240906 0.42654645 0.43251811 0.59386838 0.19022371 0.38687413 0.60830455 0.19185878 0.21271350 0.20348659 0.43661931 0.58651582 0.22030992 0.37897374 0.40896370 0.11994387 0.48059913 0.67117894 0.64064507 0.55247618 0.48824836 0.62774791 0.58708837 0.29918503 0.69991605 0.59983792 0.63470453 0.34697570 0.52428454 0.37132032 0.32249158 0.60188977 0.39935510 0.35541375 0.62411945 0.59461929 0.35670071 0.41475119 0.51930616 0.34734682 0.43769240 0.63230815 0.39573352 0.46672651 0.57609768 0.48351680 0.57688289 0.41011832 0.45031039 0.51864405 0.34992147 0.45270095 0.51507254 0.46832401 0.42952092 0.68056065 0.52255179 0.43132821 0.66653217 0.30061114 0.21734795 0.56098426 0.63309769 0.19761162 0.54188293 0.47738647 0.15455858 0.36056856 0.68649328 0.19048598 0.45660282 0.76026109 0.26501706 0.34491890 0.54748985 0.18595723 0.31318974 0.54285464 0.24674307 0.40297543 0.38102430 0.19183471 0.38963935 0.37495697 0.11974576 0.52818514 0.69496090 0.09727024 0.47466429 0.62141537 0.57512209 0.34970968 0.26456888 0.62986493 0.32308733 0.29092167 0.61683624 0.25529747 0.47803557 0.51138980 0.39318609 0.41956970 0.52929069 0.38169021 0.53164349 0.51371833 0.31130135 0.46650878 0.50834756 0.16514767 0.26430564 0.50845403 0.24243363 0.20558598 0.49726191 0.24117993 0.32168933 0.59652476 0.14187715 0.38462729 0.59509541 0.18784741 0.15399342 0.67814467 0.44258034 0.54181376 0.68787149 0.47096602 0.38452508 0.61962004 0.64228307 0.60535241 0.63076536 0.52711064 0.66057995 0.56702278 0.60521559 0.41694284 0.63368761 0.67490599 0.42746687 0.61149385 0.54834048 0.26966791 0.65943028 0.59039668 0.27537340 0.72128154 0.56268235 0.65276071 0.71685998 0.63899118 0.60764074 position of ions in cartesian coordinates (Angst): 10.42271670 11.29434340 6.32030850 10.80063960 9.11498420 8.51706390 13.55209380 10.98468200 6.16339620 17.83612500 6.35882300 4.65766845 15.91514970 7.20420080 6.96188985 15.53052960 4.36501100 4.03443630 9.85162230 10.63429240 7.98614865 12.07996710 12.13668280 6.25753200 6.69411450 10.30681040 8.32624065 5.02350900 8.64527700 10.17540660 6.57275100 7.33215160 7.83871395 17.69283630 7.03021340 6.41238735 17.35759740 4.57709500 4.38902820 19.68414840 9.42790400 6.91752990 19.40672310 11.60044140 8.97817245 18.50276340 12.12260500 6.13138710 9.94879800 11.83973620 9.11513550 8.26399110 10.19451980 7.86711945 12.12789300 13.02512180 7.68397320 12.08958210 13.15445180 4.94073210 18.55161900 6.04875140 7.43278095 18.37227180 8.53092900 6.48777165 17.81605140 3.80447420 5.80311195 18.24913650 3.83717560 3.19070250 6.10459770 8.73238620 8.79773730 6.60929760 7.57947480 6.13445550 3.59831610 9.61198260 10.06768410 19.21935210 11.04952360 7.32372540 18.83243730 11.74176740 4.48777545 20.99748150 11.99675840 9.52056795 10.40927100 10.48569080 5.56980480 9.67474740 12.03779540 5.99032650 10.66241250 12.48238900 8.91928935 10.70102130 8.29502380 7.78959240 10.42040460 8.75384800 9.48462225 11.87200560 9.33453020 8.64146520 14.50550400 11.53765780 6.15177480 13.50931170 10.37288100 5.24882205 13.58102850 10.30145080 7.02486015 12.88562760 13.61121300 7.83827685 12.93984630 13.33064340 4.50916710 6.52043850 11.21968520 9.49646535 5.92834860 10.83765860 7.16079705 4.63675740 7.21137120 10.29739920 5.71457940 9.13205640 11.40391635 7.95051180 6.89837800 8.21234775 5.57871690 6.26379480 8.14281960 7.40229210 8.05950860 5.71536450 5.75504130 7.79278700 5.62435455 3.59237280 10.56370280 10.42441350 2.91810720 9.49328580 9.32123055 17.25366270 6.99419360 3.96853320 18.89594790 6.46174660 4.36382505 18.50508720 5.10594940 7.17053355 15.34169400 7.86372180 6.29354550 15.87872070 7.63380420 7.97465235 15.41154990 6.22602700 6.99763170 15.25042680 3.30295340 3.96458460 15.25362090 4.84867260 3.08378970 14.91785730 4.82359860 4.82533995 17.89574280 2.83754300 5.76940935 17.85286230 3.75694820 2.30990130 20.34434010 8.85160680 8.12720640 20.63614470 9.41932040 5.76787620 18.58860120 12.84566140 9.08028615 18.92296080 10.54221280 9.90869925 17.01068340 12.10431180 6.25414260 19.01062830 13.49811980 6.41200305 18.34481550 10.96680960 4.04501865 19.78290840 11.80793360 4.13060100 21.63844620 11.25364700 9.79141065 21.50579940 12.77982360 9.11461110 -------------------------------------------------------------------------------------------------------- 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 1508456. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2386 Maximum index for augmentation-charges 4247 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 306 total energy-change (2. order) : 0.1615159E+04 (-0.4228282E+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 = 14077.24359259 -Hartree energ DENC = -19595.96290225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.57757153 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00114990 eigenvalues EBANDS = -935.55050694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1615.15885701 eV energy without entropy = 1615.15770711 energy(sigma->0) = 1615.15847371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1321356E+04 (-0.1242551E+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 = 14077.24359259 -Hartree energ DENC = -19595.96290225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.57757153 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05367872 eigenvalues EBANDS = -2256.95910690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 293.80278587 eV energy without entropy = 293.74910715 energy(sigma->0) = 293.78489297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6527316E+03 (-0.6490469E+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 = 14077.24359259 -Hartree energ DENC = -19595.96290225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.57757153 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02295594 eigenvalues EBANDS = -2909.66002348 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.92885348 eV energy without entropy = -358.95180942 energy(sigma->0) = -358.93650546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7462023E+02 (-0.7432922E+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 = 14077.24359259 -Hartree energ DENC = -19595.96290225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.57757153 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03009583 eigenvalues EBANDS = -2984.28739377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.54908388 eV energy without entropy = -433.57917971 energy(sigma->0) = -433.55911583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1696095E+01 (-0.1693282E+01) number of electron 183.9999936 magnetization augmentation part 8.2936419 magnetization Broyden mixing: rms(total) = 0.42651E+01 rms(broyden)= 0.42626E+01 rms(prec ) = 0.44255E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -19595.96290225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.57757153 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03043886 eigenvalues EBANDS = -2985.98383148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.24517857 eV energy without entropy = -435.27561743 energy(sigma->0) = -435.25532485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4608782E+02 (-0.1506266E+02) number of electron 183.9999949 magnetization augmentation part 6.3955362 magnetization Broyden mixing: rms(total) = 0.20821E+01 rms(broyden)= 0.20813E+01 rms(prec ) = 0.21202E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1493 1.1493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20022.94059887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.92539751 PAW double counting = 10125.12397611 -9979.64017492 entropy T*S EENTRO = 0.03888524 eigenvalues EBANDS = -2533.15014481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.15736156 eV energy without entropy = -389.19624680 energy(sigma->0) = -389.17032330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3531554E+01 (-0.1249687E+01) number of electron 183.9999948 magnetization augmentation part 6.1019201 magnetization Broyden mixing: rms(total) = 0.10415E+01 rms(broyden)= 0.10412E+01 rms(prec ) = 0.10666E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2896 1.2896 1.2896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20163.05944045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.15227538 PAW double counting = 15027.24541988 -14882.48127905 entropy T*S EENTRO = 0.03930463 eigenvalues EBANDS = -2397.00738658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62580801 eV energy without entropy = -385.66511265 energy(sigma->0) = -385.63890956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1451472E+01 (-0.2326200E+00) number of electron 183.9999947 magnetization augmentation part 6.1975527 magnetization Broyden mixing: rms(total) = 0.42622E+00 rms(broyden)= 0.42616E+00 rms(prec ) = 0.44527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4748 2.2728 1.0758 1.0758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20234.60214654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.17711837 PAW double counting = 17255.54105441 -17110.98759030 entropy T*S EENTRO = 0.01867473 eigenvalues EBANDS = -2327.80674481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.17433596 eV energy without entropy = -384.19301070 energy(sigma->0) = -384.18056087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5903649E+00 (-0.7160146E-01) number of electron 183.9999946 magnetization augmentation part 6.1671812 magnetization Broyden mixing: rms(total) = 0.10960E+00 rms(broyden)= 0.10942E+00 rms(prec ) = 0.12846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3239 2.3126 1.0284 1.0284 0.9263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20315.14186861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.38843312 PAW double counting = 18923.85334068 -18779.60071946 entropy T*S EENTRO = 0.04063244 eigenvalues EBANDS = -2250.60908744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58397109 eV energy without entropy = -383.62460354 energy(sigma->0) = -383.59751524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.4912659E-01 (-0.2174741E-01) number of electron 183.9999947 magnetization augmentation part 6.1557800 magnetization Broyden mixing: rms(total) = 0.90471E-01 rms(broyden)= 0.90223E-01 rms(prec ) = 0.10843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2658 2.2292 1.4625 1.0459 1.0459 0.5457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20332.48502495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.90574039 PAW double counting = 19005.81874687 -18861.53544513 entropy T*S EENTRO = 0.03859317 eigenvalues EBANDS = -2233.76275302 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53484450 eV energy without entropy = -383.57343767 energy(sigma->0) = -383.54770889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2196607E-01 (-0.2478951E-01) number of electron 183.9999947 magnetization augmentation part 6.1551955 magnetization Broyden mixing: rms(total) = 0.60432E-01 rms(broyden)= 0.60244E-01 rms(prec ) = 0.75205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2593 2.1570 1.7911 1.1250 1.1250 0.9034 0.4544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20345.40056520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.14050404 PAW double counting = 18982.34204026 -18837.99475785 entropy T*S EENTRO = 0.03757568 eigenvalues EBANDS = -2221.12297355 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51287843 eV energy without entropy = -383.55045411 energy(sigma->0) = -383.52540366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.2037063E-01 (-0.3839018E-02) number of electron 183.9999946 magnetization augmentation part 6.1545452 magnetization Broyden mixing: rms(total) = 0.57182E-01 rms(broyden)= 0.57089E-01 rms(prec ) = 0.69765E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2846 2.3555 2.3555 1.1379 1.1379 0.9546 0.5254 0.5254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20359.86194373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.42940056 PAW double counting = 18985.28122773 -18840.88696131 entropy T*S EENTRO = 0.04180494 eigenvalues EBANDS = -2206.98133417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49250780 eV energy without entropy = -383.53431274 energy(sigma->0) = -383.50644278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1224591E-01 (-0.6626897E-02) number of electron 183.9999947 magnetization augmentation part 6.1536387 magnetization Broyden mixing: rms(total) = 0.34276E-01 rms(broyden)= 0.34031E-01 rms(prec ) = 0.43755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2776 2.5639 2.5639 1.0872 1.0872 1.0163 1.0163 0.4431 0.4431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20374.77316225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69766182 PAW double counting = 18973.12692269 -18828.68897540 entropy T*S EENTRO = 0.03827215 eigenvalues EBANDS = -2192.36627908 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48026189 eV energy without entropy = -383.51853404 energy(sigma->0) = -383.49301928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2069921E-02 (-0.2041124E-02) number of electron 183.9999947 magnetization augmentation part 6.1497767 magnetization Broyden mixing: rms(total) = 0.31562E-01 rms(broyden)= 0.31480E-01 rms(prec ) = 0.39023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2605 2.8776 2.6150 1.0621 1.0621 0.9947 0.9947 0.8257 0.4564 0.4564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20384.48487925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85635246 PAW double counting = 18958.94935148 -18814.49841285 entropy T*S EENTRO = 0.03766856 eigenvalues EBANDS = -2182.82771040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48233181 eV energy without entropy = -383.52000037 energy(sigma->0) = -383.49488800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5434494E-02 (-0.1374129E-02) number of electron 183.9999947 magnetization augmentation part 6.1495989 magnetization Broyden mixing: rms(total) = 0.30516E-01 rms(broyden)= 0.30327E-01 rms(prec ) = 0.36700E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2777 3.3080 2.5159 1.2135 1.2135 1.0168 0.9443 0.9443 0.5930 0.5930 0.4352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20392.09385632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95615660 PAW double counting = 18944.52748925 -18800.06230630 entropy T*S EENTRO = 0.04082942 eigenvalues EBANDS = -2175.34137713 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48776631 eV energy without entropy = -383.52859572 energy(sigma->0) = -383.50137611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.9838734E-02 (-0.1040599E-02) number of electron 183.9999947 magnetization augmentation part 6.1485916 magnetization Broyden mixing: rms(total) = 0.18188E-01 rms(broyden)= 0.18015E-01 rms(prec ) = 0.22324E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3564 3.8597 2.4130 2.0232 1.1296 1.1296 0.9892 0.9892 0.8568 0.5532 0.5532 0.4231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20400.05672228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03491191 PAW double counting = 18932.10330757 -18787.63246169 entropy T*S EENTRO = 0.03769968 eigenvalues EBANDS = -2167.46963841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49760504 eV energy without entropy = -383.53530472 energy(sigma->0) = -383.51017160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1178633E-01 (-0.4599045E-03) number of electron 183.9999947 magnetization augmentation part 6.1481522 magnetization Broyden mixing: rms(total) = 0.86341E-02 rms(broyden)= 0.85578E-02 rms(prec ) = 0.11453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4642 5.0120 2.5626 2.3135 1.2315 1.0017 1.0017 1.0526 1.0526 0.8495 0.5359 0.5359 0.4211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20406.81280737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09232156 PAW double counting = 18925.45062727 -18780.97866984 entropy T*S EENTRO = 0.03892118 eigenvalues EBANDS = -2160.78508235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50939137 eV energy without entropy = -383.54831255 energy(sigma->0) = -383.52236510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1126258E-01 (-0.2030099E-03) number of electron 183.9999947 magnetization augmentation part 6.1482451 magnetization Broyden mixing: rms(total) = 0.63187E-02 rms(broyden)= 0.62831E-02 rms(prec ) = 0.78813E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5463 5.9228 2.7206 2.4080 1.6558 1.1288 1.1288 0.9855 0.9855 0.8399 0.8399 0.5332 0.5332 0.4200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20411.73302688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10486113 PAW double counting = 18916.31655339 -18771.84079334 entropy T*S EENTRO = 0.03817361 eigenvalues EBANDS = -2155.89172004 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52065395 eV energy without entropy = -383.55882756 energy(sigma->0) = -383.53337849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.9252187E-02 (-0.7928758E-04) number of electron 183.9999947 magnetization augmentation part 6.1485161 magnetization Broyden mixing: rms(total) = 0.60878E-02 rms(broyden)= 0.60508E-02 rms(prec ) = 0.70777E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5699 6.2737 2.9485 2.4698 1.5136 1.5136 1.0896 1.0680 1.0680 0.9171 0.9171 0.7186 0.5307 0.5307 0.4196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20413.53914007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09966684 PAW double counting = 18920.69181989 -18776.21535049 entropy T*S EENTRO = 0.03887569 eigenvalues EBANDS = -2154.09107617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52990614 eV energy without entropy = -383.56878183 energy(sigma->0) = -383.54286470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5793892E-02 (-0.3832169E-04) number of electron 183.9999947 magnetization augmentation part 6.1479616 magnetization Broyden mixing: rms(total) = 0.61894E-02 rms(broyden)= 0.61484E-02 rms(prec ) = 0.70620E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6367 6.9445 3.3963 2.3487 2.1549 1.2711 1.2711 1.0724 1.0724 0.9430 0.9430 0.8949 0.7591 0.5301 0.5301 0.4193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20414.21622538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09519178 PAW double counting = 18927.23040062 -18782.75472885 entropy T*S EENTRO = 0.03817829 eigenvalues EBANDS = -2153.41381466 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53570003 eV energy without entropy = -383.57387832 energy(sigma->0) = -383.54842613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3971123E-02 (-0.2757467E-04) number of electron 183.9999947 magnetization augmentation part 6.1481023 magnetization Broyden mixing: rms(total) = 0.17039E-02 rms(broyden)= 0.16563E-02 rms(prec ) = 0.20182E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6989 7.3238 3.8978 2.4238 2.4238 1.4819 1.1998 1.1998 1.1033 1.1033 0.9647 0.9647 0.8884 0.7283 0.5302 0.5302 0.4193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20414.56062415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08542495 PAW double counting = 18929.95906277 -18785.48197547 entropy T*S EENTRO = 0.03859502 eigenvalues EBANDS = -2153.06545246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53967116 eV energy without entropy = -383.57826617 energy(sigma->0) = -383.55253616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2169599E-02 (-0.1540116E-04) number of electron 183.9999947 magnetization augmentation part 6.1481318 magnetization Broyden mixing: rms(total) = 0.15379E-02 rms(broyden)= 0.15348E-02 rms(prec ) = 0.17513E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7261 7.8243 4.3502 2.5221 2.5221 1.6130 1.0819 1.0819 1.1731 1.1731 0.9567 0.9567 0.9775 0.9260 0.7046 0.5303 0.5303 0.4193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20414.70365053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08149783 PAW double counting = 18930.52975119 -18786.05229469 entropy T*S EENTRO = 0.03843181 eigenvalues EBANDS = -2152.92087455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54184075 eV energy without entropy = -383.58027257 energy(sigma->0) = -383.55465136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.7487604E-03 (-0.3411704E-05) number of electron 183.9999947 magnetization augmentation part 6.1480599 magnetization Broyden mixing: rms(total) = 0.73393E-03 rms(broyden)= 0.73238E-03 rms(prec ) = 0.85744E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7271 8.0270 4.5249 2.5744 2.5744 1.4577 1.4577 1.1944 1.1944 0.9463 0.9463 1.0304 1.0304 1.0747 0.8623 0.7128 0.5303 0.5303 0.4193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20414.76514922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08027345 PAW double counting = 18930.12904055 -18785.65182705 entropy T*S EENTRO = 0.03849284 eigenvalues EBANDS = -2152.85871827 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54258951 eV energy without entropy = -383.58108235 energy(sigma->0) = -383.55542046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3574460E-03 (-0.1211515E-05) number of electron 183.9999947 magnetization augmentation part 6.1480066 magnetization Broyden mixing: rms(total) = 0.44600E-03 rms(broyden)= 0.44481E-03 rms(prec ) = 0.54940E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7434 8.2481 4.8328 2.6122 2.6122 1.7317 1.7317 1.0768 1.0768 1.1063 1.1063 1.0903 0.9314 0.9314 0.9189 0.9189 0.7187 0.5303 0.5303 0.4193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20414.79776504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08032902 PAW double counting = 18929.47358390 -18784.99652004 entropy T*S EENTRO = 0.03849665 eigenvalues EBANDS = -2152.82636964 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54294696 eV energy without entropy = -383.58144361 energy(sigma->0) = -383.55577918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2487275E-03 (-0.8930192E-06) number of electron 183.9999947 magnetization augmentation part 6.1479917 magnetization Broyden mixing: rms(total) = 0.43101E-03 rms(broyden)= 0.42867E-03 rms(prec ) = 0.49644E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7855 8.4826 5.2007 2.7160 2.7160 1.9402 1.9402 1.1935 1.1935 0.9465 0.9465 1.0703 1.0703 1.1236 1.0694 1.0694 0.4193 0.5303 0.5303 0.8379 0.7130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20414.81174818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08017056 PAW double counting = 18929.04947979 -18784.57256196 entropy T*S EENTRO = 0.03852749 eigenvalues EBANDS = -2152.81236157 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54319569 eV energy without entropy = -383.58172318 energy(sigma->0) = -383.55603818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1983953E-03 (-0.6653970E-06) number of electron 183.9999947 magnetization augmentation part 6.1480088 magnetization Broyden mixing: rms(total) = 0.40057E-03 rms(broyden)= 0.40038E-03 rms(prec ) = 0.44732E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8185 8.7527 5.5267 3.2210 2.4887 2.4887 1.5316 1.4403 1.4403 1.1133 1.1133 1.1059 1.1059 0.9463 0.9463 0.4193 0.5303 0.5303 0.9479 0.9479 0.8800 0.7128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20414.82792021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08028457 PAW double counting = 18928.54309289 -18784.06620910 entropy T*S EENTRO = 0.03852501 eigenvalues EBANDS = -2152.79646541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54339408 eV energy without entropy = -383.58191909 energy(sigma->0) = -383.55623575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7475577E-04 (-0.4141449E-06) number of electron 183.9999947 magnetization augmentation part 6.1480407 magnetization Broyden mixing: rms(total) = 0.24208E-03 rms(broyden)= 0.24177E-03 rms(prec ) = 0.27268E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7880 8.7766 5.5956 3.2803 2.4622 2.4622 1.7563 1.1798 1.1798 1.2008 1.2008 1.2270 1.2270 0.9511 0.9511 0.9761 0.9761 0.4193 0.5303 0.5303 0.9375 0.8008 0.7157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20414.82977759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08015615 PAW double counting = 18928.56640105 -18784.08944855 entropy T*S EENTRO = 0.03851921 eigenvalues EBANDS = -2152.79461729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54346884 eV energy without entropy = -383.58198805 energy(sigma->0) = -383.55630857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2238325E-04 (-0.1328306E-06) number of electron 183.9999947 magnetization augmentation part 6.1480312 magnetization Broyden mixing: rms(total) = 0.10925E-03 rms(broyden)= 0.10812E-03 rms(prec ) = 0.12585E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8278 8.8192 5.8174 3.5230 2.5477 2.5477 1.6733 1.6733 1.8358 1.1351 1.1351 1.2249 1.2249 1.0425 1.0425 0.9480 0.9480 0.9367 0.9367 0.4193 0.5303 0.5303 0.8331 0.7136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20414.83161171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08030718 PAW double counting = 18928.70338756 -18784.22643735 entropy T*S EENTRO = 0.03850839 eigenvalues EBANDS = -2152.79294347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54349122 eV energy without entropy = -383.58199961 energy(sigma->0) = -383.55632735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 196 total energy-change (2. order) :-0.2423871E-04 (-0.1277991E-06) number of electron 183.9999947 magnetization augmentation part 6.1480058 magnetization Broyden mixing: rms(total) = 0.17013E-03 rms(broyden)= 0.16968E-03 rms(prec ) = 0.18810E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8054 8.8408 6.0193 3.8299 2.5045 2.5045 1.8159 1.8159 1.1204 1.1204 1.2484 1.1106 1.1106 1.1557 1.1557 1.0816 1.0816 0.9433 0.9433 0.4193 0.5303 0.5303 0.8672 0.8672 0.7135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20414.83097732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08033971 PAW double counting = 18928.76363538 -18784.28671008 entropy T*S EENTRO = 0.03850106 eigenvalues EBANDS = -2152.79360239 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54351546 eV energy without entropy = -383.58201652 energy(sigma->0) = -383.55634915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.8084895E-05 (-0.4031334E-07) number of electron 183.9999947 magnetization augmentation part 6.1480058 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14077.24359259 -Hartree energ DENC = -20414.82869894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08022878 PAW double counting = 18928.73606637 -18784.25910342 entropy T*S EENTRO = 0.03850164 eigenvalues EBANDS = -2152.79581616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54352355 eV energy without entropy = -383.58202518 energy(sigma->0) = -383.55635742 -------------------------------------------------------------------------------------------------------- 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 -57.6065 2 -57.5235 3 -57.9299 4 -57.7054 5 -57.6335 6 -58.0391 7 -93.1692 8 -93.4848 9 -93.2635 10 -92.9741 11 -92.9281 12 -93.2460 13 -93.6058 14 -93.2866 15 -93.0189 16 -93.1574 17 -79.4776 18 -79.8979 19 -80.4214 20 -80.1790 21 -79.5640 22 -79.9244 23 -80.5223 24 -80.2965 25 -72.1323 26 -72.3170 27 -72.4593 28 -72.1449 29 -72.6700 30 -72.3617 31 -41.7090 32 -41.6289 33 -43.5359 34 -41.3342 35 -41.2804 36 -41.3685 37 -41.7280 38 -41.7343 39 -41.6945 40 -44.7768 41 -44.6053 42 -40.0227 43 -39.9226 44 -39.9815 45 -39.9743 46 -39.8857 47 -39.9627 48 -43.0329 49 -43.0465 50 -43.1592 51 -43.1749 52 -41.8311 53 -41.7356 54 -43.6402 55 -41.4614 56 -41.3928 57 -41.4728 58 -41.8237 59 -41.8725 60 -41.8053 61 -44.8339 62 -44.7320 63 -40.0493 64 -40.0172 65 -40.0867 66 -40.0647 67 -40.0816 68 -40.1409 69 -43.3656 70 -43.3452 71 -43.0796 72 -43.0949 E-fermi : -5.3081 XC(G=0): -1.0482 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0814 2.00000 2 -24.9342 2.00000 3 -24.5157 2.00000 4 -24.4299 2.00000 5 -24.2634 2.00000 6 -24.1996 2.00000 7 -23.7353 2.00000 8 -23.6773 2.00000 9 -20.8550 2.00000 10 -20.6463 2.00000 11 -20.5162 2.00000 12 -20.4615 2.00000 13 -19.7877 2.00000 14 -19.6940 2.00000 15 -17.3309 2.00000 16 -17.2229 2.00000 17 -16.8340 2.00000 18 -16.7391 2.00000 19 -16.4370 2.00000 20 -16.3501 2.00000 21 -13.7479 2.00000 22 -13.7264 2.00000 23 -13.4664 2.00000 24 -13.3364 2.00000 25 -13.0077 2.00000 26 -12.9384 2.00000 27 -12.5485 2.00000 28 -12.4291 2.00000 29 -12.4063 2.00000 30 -12.3152 2.00000 31 -11.8251 2.00000 32 -11.7477 2.00000 33 -11.7413 2.00000 34 -11.5771 2.00000 35 -11.4953 2.00000 36 -11.4403 2.00000 37 -10.7201 2.00000 38 -10.6136 2.00000 39 -10.3230 2.00000 40 -10.2216 2.00000 41 -10.0356 2.00000 42 -9.9861 2.00000 43 -9.8879 2.00000 44 -9.8023 2.00000 45 -9.7948 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98 -0.2633 -0.00000 99 -0.1215 -0.00000 100 -0.0693 -0.00000 101 0.0250 0.00000 102 0.1891 0.00000 103 0.2227 0.00000 104 0.2430 0.00000 105 0.2914 0.00000 106 0.3425 0.00000 107 0.3832 0.00000 108 0.4334 0.00000 109 0.4600 0.00000 110 0.4722 0.00000 111 0.5211 0.00000 112 0.5879 0.00000 113 0.6004 0.00000 114 0.6541 0.00000 115 0.7034 0.00000 116 0.7151 0.00000 117 0.7399 0.00000 118 0.7674 0.00000 119 0.7938 0.00000 120 0.8204 0.00000 121 0.8473 0.00000 122 0.8679 0.00000 123 0.9163 0.00000 124 0.9227 0.00000 125 0.9898 0.00000 126 1.0122 0.00000 127 1.0565 0.00000 128 1.0657 0.00000 129 1.0909 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.181 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004 13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.005 0.000 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 2970.48638 5358.31918 5748.42554 954.75831 1017.10721 -804.23756 Hartree 5066.51256 7378.07139 7970.22988 719.46932 855.26644 -765.27266 E(xc) -723.99950 -723.55322 -724.01732 0.72697 0.39973 0.01195 Local -10017.96702-14698.48634-15723.22281 -1631.66003 -1859.50987 1582.06598 n-local -63.58348 -63.56308 -66.31427 0.25376 0.56912 1.04302 augment 10.06993 9.31197 11.92107 -2.13539 -0.59599 -0.49411 Kinetic 2734.12302 2715.91414 2758.82803 -41.28490 -12.96971 -13.10839 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.5953700 -11.2232226 -11.3871308 0.1280317 0.2669236 0.0082216 in kB -2.0642043 -1.9979548 -2.0271336 0.0227922 0.0475177 0.0014636 external PRESSURE = -2.0297642 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-0.040071 -0.012437 0.004860 12.07997 12.13668 6.25753 -0.028112 -0.013043 0.010227 6.69411 10.30681 8.32624 -0.031245 -0.030270 0.014322 5.02351 8.64528 10.17541 0.002013 0.014729 -0.015248 6.57275 7.33215 7.83871 -0.011251 0.014869 -0.005303 17.69284 7.03021 6.41239 -0.010669 -0.025135 -0.007572 17.35760 4.57709 4.38903 -0.007878 0.002573 -0.002559 19.68415 9.42790 6.91753 0.017405 -0.006737 0.043942 19.40672 11.60044 8.97817 0.192629 0.078813 0.092180 18.50276 12.12260 6.13139 -0.082711 0.007655 0.242792 9.94880 11.83974 9.11514 0.007668 0.000949 -0.001939 8.26399 10.19452 7.86712 0.043647 0.008530 -0.007910 12.12789 13.02512 7.68397 0.011598 0.007849 -0.005143 12.08958 13.15445 4.94073 0.006128 0.003721 -0.000854 18.55162 6.04875 7.43278 0.002871 -0.000684 0.001179 18.37227 8.53093 6.48777 0.010619 0.015268 -0.005757 17.81605 3.80447 5.80311 -0.012050 -0.005666 -0.000069 18.24914 3.83718 3.19070 -0.007985 0.009259 0.004803 6.10460 8.73239 8.79774 0.004551 0.006784 -0.000845 6.60930 7.57947 6.13446 0.002826 -0.009667 0.001876 3.59832 9.61198 10.06768 -0.000566 -0.000855 0.009560 19.21935 11.04952 7.32373 -0.048048 -0.012236 -0.153400 18.83244 11.74177 4.48778 0.058529 -0.042006 -0.066075 20.99748 11.99676 9.52057 -0.078987 -0.013162 0.004101 10.40927 10.48569 5.56980 -0.000045 -0.000583 0.001398 9.67475 12.03780 5.99033 0.001824 -0.006233 0.001772 10.66241 12.48239 8.91929 -0.002237 -0.000044 0.002260 10.70102 8.29502 7.78959 -0.002224 -0.001145 0.001733 10.42040 8.75385 9.48462 -0.000299 -0.000998 -0.000033 11.87201 9.33453 8.64147 0.001266 -0.001203 0.001096 14.50550 11.53766 6.15177 0.003374 -0.004526 -0.000582 13.50931 10.37288 5.24882 0.005503 0.000828 0.003595 13.58103 10.30145 7.02486 0.003230 -0.007681 0.007097 12.88563 13.61121 7.83828 -0.009060 0.000224 0.001881 12.93985 13.33064 4.50917 -0.003618 -0.002683 -0.004530 6.52044 11.21969 9.49647 0.003610 0.004060 -0.002601 5.92835 10.83766 7.16080 0.002876 0.005512 -0.005159 4.63676 7.21137 10.29740 0.003581 -0.004056 0.003661 5.71458 9.13206 11.40392 0.001533 0.003262 0.004001 7.95051 6.89838 8.21235 0.001318 -0.003247 -0.002984 5.57872 6.26379 8.14282 0.000687 -0.000917 0.002282 7.40229 8.05951 5.71536 -0.002295 0.000005 0.000781 5.75504 7.79279 5.62435 0.000582 0.001609 0.003195 3.59237 10.56370 10.42441 0.003846 0.000201 -0.001237 2.91811 9.49329 9.32123 0.001475 -0.001373 0.000949 17.25366 6.99419 3.96853 -0.001177 0.001057 -0.002762 18.89595 6.46175 4.36383 0.000560 -0.001635 -0.000309 18.50509 5.10595 7.17053 0.000718 0.004773 -0.001559 15.34169 7.86372 6.29355 -0.014436 0.013081 -0.009037 15.87872 7.63380 7.97465 -0.002388 -0.001578 -0.002616 15.41155 6.22603 6.99763 -0.002714 0.002360 -0.005157 15.25043 3.30295 3.96458 0.003371 -0.004487 0.002657 15.25362 4.84867 3.08379 -0.002415 -0.004542 0.005623 14.91786 4.82360 4.82534 0.001894 -0.005901 0.001674 17.89574 2.83754 5.76941 0.008543 0.001935 -0.001442 17.85286 3.75695 2.30990 -0.000085 0.001500 -0.004552 20.34434 8.85161 8.12721 -0.001898 0.002714 -0.009069 20.63614 9.41932 5.76788 -0.007061 0.004858 -0.006080 18.58860 12.84566 9.08029 -0.018294 -0.004209 -0.012861 18.92296 10.54221 9.90870 -0.015862 -0.010660 -0.020992 17.01068 12.10431 6.25414 0.016797 0.006407 -0.018921 19.01063 13.49812 6.41200 0.011285 0.000166 -0.033737 18.34482 10.96681 4.04502 -0.029130 -0.009465 -0.025904 19.78291 11.80793 4.13060 0.020365 0.002006 -0.020162 21.63845 11.25365 9.79141 -0.018296 0.020442 -0.013657 21.50580 12.77982 9.11461 -0.012758 -0.023011 0.010097 ----------------------------------------------------------------------------------- total drift: -0.003698 0.006257 0.003281 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5435235455 eV energy without entropy= -383.5820251836 energy(sigma->0) = -383.55635742 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.671 1.504 0.017 2.193 4 0.672 1.491 0.013 2.176 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.192 7 0.666 0.959 0.334 1.959 8 0.672 0.959 0.317 1.948 9 0.674 0.965 0.272 1.912 10 0.678 0.982 0.237 1.898 11 0.679 0.981 0.235 1.895 12 0.667 0.959 0.335 1.961 13 0.672 0.958 0.318 1.948 14 0.674 0.967 0.273 1.913 15 0.678 0.981 0.237 1.896 16 0.679 0.979 0.238 1.897 17 1.245 2.947 0.011 4.202 18 1.233 2.980 0.004 4.217 19 1.243 2.949 0.010 4.201 20 1.246 2.943 0.011 4.199 21 1.245 2.946 0.011 4.202 22 1.235 2.974 0.005 4.214 23 1.242 2.951 0.010 4.203 24 1.245 2.944 0.010 4.200 25 0.975 2.190 0.006 3.171 26 0.963 2.237 0.014 3.214 27 0.962 2.238 0.014 3.213 28 0.974 2.198 0.006 3.178 29 0.964 2.236 0.014 3.214 30 0.963 2.234 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.155 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 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 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 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 0.165 -------------------------------------------------- tot 33.10 55.77 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508456. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 107.475 User time (sec): 104.704 System time (sec): 2.771 Elapsed time (sec): 107.727 Maximum memory used (kb): 2887824. Average memory used (kb): N/A Minor page faults: 241704 Major page faults: 0 Voluntary context switches: 2212