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 07:12:43 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 0.275- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.136 0.456 0.225- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.640 0.489- 53 1.10 52 1.10 12 1.84 13 1.85 5 0.557 0.583 0.505- 55 1.10 57 1.11 56 1.11 12 1.84 6 0.597 0.776 0.489- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.268 0.490 0.282- 18 1.65 17 1.65 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 1.65 25 1.74 10 0.445 0.473 0.351- 45 1.48 44 1.51 25 1.73 27 1.76 11 0.373 0.422 0.483- 47 1.49 46 1.49 26 1.73 25 1.75 12 0.611 0.577 0.446- 22 1.64 21 1.67 5 1.84 4 1.84 13 0.645 0.726 0.443- 24 1.67 23 1.68 4 1.85 6 1.88 14 0.638 0.422 0.438- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.573 0.321 0.367- 65 1.49 66 1.50 30 1.73 28 1.75 16 0.567 0.367 0.561- 67 1.49 68 1.50 29 1.73 28 1.76 17 0.280 0.521 0.183- 33 0.98 7 1.65 18 0.307 0.511 0.353- 9 1.65 7 1.65 19 0.191 0.562 0.148- 40 0.97 8 1.67 20 0.132 0.596 0.271- 41 0.97 8 1.66 21 0.602 0.585 0.336- 54 0.99 12 1.67 22 0.628 0.500 0.465- 14 1.64 12 1.64 23 0.640 0.715 0.333- 61 0.97 13 1.68 24 0.692 0.768 0.459- 62 0.96 13 1.67 25 0.392 0.475 0.399- 10 1.73 9 1.74 11 1.75 26 0.344 0.460 0.569- 48 1.02 49 1.02 11 1.73 27 0.458 0.558 0.344- 51 1.02 50 1.07 10 1.76 28 0.592 0.370 0.455- 14 1.74 15 1.75 16 1.76 29 0.603 0.386 0.648- 70 1.01 69 1.02 16 1.73 30 0.607 0.258 0.328- 71 1.02 72 1.02 15 1.73 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 0.416 0.202- 3 1.10 40 0.173 0.585 0.105- 19 0.97 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 0.426 0.408- 10 1.51 45 0.449 0.451 0.257- 10 1.48 46 0.342 0.372 0.443- 11 1.49 47 0.413 0.388 0.521- 11 1.49 48 0.313 0.477 0.557- 26 1.02 49 0.360 0.491 0.612- 26 1.02 50 0.491 0.566 0.315- 27 1.07 51 0.460 0.579 0.406- 27 1.02 52 0.643 0.640 0.561- 4 1.10 53 0.684 0.622 0.477- 4 1.10 54 0.616 0.625 0.310- 21 0.99 55 0.556 0.576 0.578- 5 1.10 56 0.542 0.538 0.474- 5 1.11 57 0.538 0.628 0.485- 5 1.11 58 0.596 0.826 0.459- 6 1.10 59 0.599 0.782 0.562- 6 1.10 60 0.565 0.752 0.474- 6 1.10 61 0.648 0.752 0.295- 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 1.49 65 0.531 0.289 0.400- 15 1.49 66 0.564 0.364 0.288- 15 1.50 67 0.530 0.416 0.570- 16 1.49 68 0.550 0.297 0.574- 16 1.50 69 0.609 0.434 0.664- 29 1.02 70 0.629 0.356 0.662- 29 1.01 71 0.632 0.269 0.285- 30 1.02 72 0.616 0.220 0.369- 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) 0.213849030 0.527283720 0.323330350 0.265647640 0.396714430 0.275391600 0.135606140 0.455666290 0.225072330 0.649546930 0.640204320 0.488509840 0.557211160 0.583321840 0.505334880 0.596674540 0.776062140 0.488660040 0.267563440 0.489870950 0.282086320 0.167213160 0.535295770 0.242538750 0.358775760 0.539614870 0.358350510 0.444713870 0.472645810 0.350692230 0.373149360 0.421799710 0.483380460 0.610520760 0.576678130 0.445614840 0.644648340 0.726221430 0.443315850 0.637545090 0.422262800 0.437954160 0.572681710 0.320694200 0.367442580 0.566770470 0.366666070 0.561054820 0.280027830 0.521294300 0.183189920 0.307269450 0.511075810 0.353083650 0.191340970 0.561974200 0.148492930 0.131791020 0.595658620 0.271025150 0.601837170 0.584569360 0.336255240 0.628205430 0.500379760 0.465305240 0.639867150 0.714675170 0.333046540 0.692072120 0.768030400 0.458679760 0.392448110 0.475483180 0.399318240 0.344004830 0.459712180 0.568666100 0.458227620 0.558175400 0.344068080 0.592060660 0.370047480 0.455273140 0.602994180 0.385563960 0.647534430 0.606724540 0.257710660 0.328164420 0.202262010 0.498652490 0.381773750 0.221958650 0.578094640 0.347201370 0.255125240 0.543234570 0.152845220 0.260391640 0.373254910 0.340793510 0.297291100 0.377337280 0.248768990 0.238847910 0.379999630 0.230530830 0.109105290 0.462406820 0.175055820 0.119936710 0.438371590 0.287427380 0.157765810 0.415524440 0.201532980 0.172522740 0.584909850 0.105431050 0.103309100 0.583247130 0.296725830 0.375132790 0.559367010 0.268935460 0.358044980 0.598110410 0.419594880 0.472356310 0.426375520 0.408232100 0.449067050 0.451064910 0.256736940 0.341883440 0.372482880 0.442593060 0.413103900 0.387861550 0.521333610 0.312617380 0.476527280 0.556899760 0.359983040 0.490838080 0.611913090 0.490542090 0.565754900 0.315108310 0.460472670 0.579153560 0.406084880 0.643401110 0.640476710 0.561017500 0.683685790 0.622472550 0.476575920 0.615983100 0.624546110 0.310214400 0.555682760 0.576170640 0.577932490 0.542214190 0.538095200 0.474420160 0.538430260 0.628482590 0.485050660 0.595772490 0.826443930 0.459003910 0.598647100 0.781708460 0.561641790 0.564523330 0.752085870 0.473581480 0.647882090 0.751783840 0.294660180 0.692265820 0.802276530 0.503969740 0.648799650 0.417529740 0.340466200 0.676807010 0.402275910 0.492569840 0.530679320 0.289313540 0.400205340 0.564229210 0.363945310 0.287764860 0.529763440 0.415722080 0.570201380 0.550259580 0.296681070 0.573820890 0.608636780 0.434097830 0.663906620 0.629498350 0.356437700 0.662378380 0.631509280 0.269169160 0.284696930 0.616298810 0.219665770 0.369378330 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) 0.21384903 0.52728372 0.32333035 0.26564764 0.39671443 0.27539160 0.13560614 0.45566629 0.22507233 0.64954693 0.64020432 0.48850984 0.55721116 0.58332184 0.50533488 0.59667454 0.77606214 0.48866004 0.26756344 0.48987095 0.28208632 0.16721316 0.53529577 0.24253875 0.35877576 0.53961487 0.35835051 0.44471387 0.47264581 0.35069223 0.37314936 0.42179971 0.48338046 0.61052076 0.57667813 0.44561484 0.64464834 0.72622143 0.44331585 0.63754509 0.42226280 0.43795416 0.57268171 0.32069420 0.36744258 0.56677047 0.36666607 0.56105482 0.28002783 0.52129430 0.18318992 0.30726945 0.51107581 0.35308365 0.19134097 0.56197420 0.14849293 0.13179102 0.59565862 0.27102515 0.60183717 0.58456936 0.33625524 0.62820543 0.50037976 0.46530524 0.63986715 0.71467517 0.33304654 0.69207212 0.76803040 0.45867976 0.39244811 0.47548318 0.39931824 0.34400483 0.45971218 0.56866610 0.45822762 0.55817540 0.34406808 0.59206066 0.37004748 0.45527314 0.60299418 0.38556396 0.64753443 0.60672454 0.25771066 0.32816442 0.20226201 0.49865249 0.38177375 0.22195865 0.57809464 0.34720137 0.25512524 0.54323457 0.15284522 0.26039164 0.37325491 0.34079351 0.29729110 0.37733728 0.24876899 0.23884791 0.37999963 0.23053083 0.10910529 0.46240682 0.17505582 0.11993671 0.43837159 0.28742738 0.15776581 0.41552444 0.20153298 0.17252274 0.58490985 0.10543105 0.10330910 0.58324713 0.29672583 0.37513279 0.55936701 0.26893546 0.35804498 0.59811041 0.41959488 0.47235631 0.42637552 0.40823210 0.44906705 0.45106491 0.25673694 0.34188344 0.37248288 0.44259306 0.41310390 0.38786155 0.52133361 0.31261738 0.47652728 0.55689976 0.35998304 0.49083808 0.61191309 0.49054209 0.56575490 0.31510831 0.46047267 0.57915356 0.40608488 0.64340111 0.64047671 0.56101750 0.68368579 0.62247255 0.47657592 0.61598310 0.62454611 0.31021440 0.55568276 0.57617064 0.57793249 0.54221419 0.53809520 0.47442016 0.53843026 0.62848259 0.48505066 0.59577249 0.82644393 0.45900391 0.59864710 0.78170846 0.56164179 0.56452333 0.75208587 0.47358148 0.64788209 0.75178384 0.29466018 0.69226582 0.80227653 0.50396974 0.64879965 0.41752974 0.34046620 0.67680701 0.40227591 0.49256984 0.53067932 0.28931354 0.40020534 0.56422921 0.36394531 0.28776486 0.52976344 0.41572208 0.57020138 0.55025958 0.29668107 0.57382089 0.60863678 0.43409783 0.66390662 0.62949835 0.35643770 0.66237838 0.63150928 0.26916916 0.28469693 0.61629881 0.21966577 0.36937833 position of ions in cartesian coordinates (Angst): 6.41547090 10.54567440 4.84995525 7.96942920 7.93428860 4.13087400 4.06818420 9.11332580 3.37608495 19.48640790 12.80408640 7.32764760 16.71633480 11.66643680 7.58002320 17.90023620 15.52124280 7.32990060 8.02690320 9.79741900 4.23129480 5.01639480 10.70591540 3.63808125 10.76327280 10.79229740 5.37525765 13.34141610 9.45291620 5.26038345 11.19448080 8.43599420 7.25070690 18.31562280 11.53356260 6.68422260 19.33945020 14.52442860 6.64973775 19.12635270 8.44525600 6.56931240 17.18045130 6.41388400 5.51163870 17.00311410 7.33332140 8.41582230 8.40083490 10.42588600 2.74784880 9.21808350 10.22151620 5.29625475 5.74022910 11.23948400 2.22739395 3.95373060 11.91317240 4.06537725 18.05511510 11.69138720 5.04382860 18.84616290 10.00759520 6.97957860 19.19601450 14.29350340 4.99569810 20.76216360 15.36060800 6.88019640 11.77344330 9.50966360 5.98977360 10.32014490 9.19424360 8.52999150 13.74682860 11.16350800 5.16102120 17.76181980 7.40094960 6.82909710 18.08982540 7.71127920 9.71301645 18.20173620 5.15421320 4.92246630 6.06786030 9.97304980 5.72660625 6.65875950 11.56189280 5.20802055 7.65375720 10.86469140 2.29267830 7.81174920 7.46509820 5.11190265 8.91873300 7.54674560 3.73153485 7.16543730 7.59999260 3.45796245 3.27315870 9.24813640 2.62583730 3.59810130 8.76743180 4.31141070 4.73297430 8.31048880 3.02299470 5.17568220 11.69819700 1.58146575 3.09927300 11.66494260 4.45088745 11.25398370 11.18734020 4.03403190 10.74134940 11.96220820 6.29392320 14.17068930 8.52751040 6.12348150 13.47201150 9.02129820 3.85105410 10.25650320 7.44965760 6.63889590 12.39311700 7.75723100 7.82000415 9.37852140 9.53054560 8.35349640 10.79949120 9.81676160 9.17869635 14.71626270 11.31509800 4.72662465 13.81418010 11.58307120 6.09127320 19.30203330 12.80953420 8.41526250 20.51057370 12.44945100 7.14863880 18.47949300 12.49092220 4.65321600 16.67048280 11.52341280 8.66898735 16.26642570 10.76190400 7.11630240 16.15290780 12.56965180 7.27575990 17.87317470 16.52887860 6.88505865 17.95941300 15.63416920 8.42462685 16.93569990 15.04171740 7.10372220 19.43646270 15.03567680 4.41990270 20.76797460 16.04553060 7.55954610 19.46398950 8.35059480 5.10699300 20.30421030 8.04551820 7.38854760 15.92037960 5.78627080 6.00308010 16.92687630 7.27890620 4.31647290 15.89290320 8.31444160 8.55302070 16.50778740 5.93362140 8.60731335 18.25910340 8.68195660 9.95859930 18.88495050 7.12875400 9.93567570 18.94527840 5.38338320 4.27045395 18.48896430 4.39331540 5.54067495 -------------------------------------------------------------------------------------------------------- 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 1423 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1447808E+04 (-0.4421970E+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 = 14608.46458281 -Hartree energ DENC = -20126.33370112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01333547 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02554926 eigenvalues EBANDS = -1104.21171743 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.80800118 eV energy without entropy = 1447.78245191 energy(sigma->0) = 1447.79948476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1216673E+04 (-0.1139398E+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 = 14608.46458281 -Hartree energ DENC = -20126.33370112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01333547 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05782626 eigenvalues EBANDS = -2320.91698875 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.13500685 eV energy without entropy = 231.07718058 energy(sigma->0) = 231.11573143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5924081E+03 (-0.5891770E+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 = 14608.46458281 -Hartree energ DENC = -20126.33370112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01333547 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02445218 eigenvalues EBANDS = -2913.29175304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.27313152 eV energy without entropy = -361.29758370 energy(sigma->0) = -361.28128225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7152234E+02 (-0.7127551E+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 = 14608.46458281 -Hartree energ DENC = -20126.33370112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01333547 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03766849 eigenvalues EBANDS = -2984.82731429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.79547645 eV energy without entropy = -432.83314495 energy(sigma->0) = -432.80803262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1660087E+01 (-0.1657105E+01) number of electron 184.0000080 magnetization augmentation part 8.2629131 magnetization Broyden mixing: rms(total) = 0.42602E+01 rms(broyden)= 0.42578E+01 rms(prec ) = 0.44200E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20126.33370112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01333547 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03828399 eigenvalues EBANDS = -2986.48801688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.45556355 eV energy without entropy = -434.49384754 energy(sigma->0) = -434.46832488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4581307E+02 (-0.1473697E+02) number of electron 184.0000067 magnetization augmentation part 6.3687949 magnetization Broyden mixing: rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01 rms(prec ) = 0.21179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1521 1.1521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20554.28316970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.24616883 PAW double counting = 10137.64707753 -9992.14404351 entropy T*S EENTRO = 0.04218755 eigenvalues EBANDS = -2532.85700658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.64249748 eV energy without entropy = -388.68468503 energy(sigma->0) = -388.65656000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3457524E+01 (-0.1328233E+01) number of electron 184.0000066 magnetization augmentation part 6.0817055 magnetization Broyden mixing: rms(total) = 0.10381E+01 rms(broyden)= 0.10378E+01 rms(prec ) = 0.10631E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2893 1.2893 1.2893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20696.84925957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.41798701 PAW double counting = 15045.54131992 -14900.75105336 entropy T*S EENTRO = 0.02451662 eigenvalues EBANDS = -2394.27477229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.18497328 eV energy without entropy = -385.20948990 energy(sigma->0) = -385.19314548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1453196E+01 (-0.2168438E+00) number of electron 184.0000066 magnetization augmentation part 6.1753650 magnetization Broyden mixing: rms(total) = 0.43062E+00 rms(broyden)= 0.43056E+00 rms(prec ) = 0.44982E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 2.2632 1.0714 1.0714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20770.51185499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.41453767 PAW double counting = 17282.44753378 -17137.87058683 entropy T*S EENTRO = 0.03423724 eigenvalues EBANDS = -2322.95193304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.73177776 eV energy without entropy = -383.76601500 energy(sigma->0) = -383.74319017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5550188E+00 (-0.1189816E+00) number of electron 184.0000065 magnetization augmentation part 6.1507924 magnetization Broyden mixing: rms(total) = 0.11613E+00 rms(broyden)= 0.11600E+00 rms(prec ) = 0.13606E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 2.3000 1.0943 0.9677 0.9677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20852.82756152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.50538967 PAW double counting = 18958.16359068 -18813.88177311 entropy T*S EENTRO = 0.03032198 eigenvalues EBANDS = -2243.87301501 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17675891 eV energy without entropy = -383.20708089 energy(sigma->0) = -383.18686624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5165101E-01 (-0.3628637E-01) number of electron 184.0000066 magnetization augmentation part 6.1382929 magnetization Broyden mixing: rms(total) = 0.91589E-01 rms(broyden)= 0.91452E-01 rms(prec ) = 0.10818E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2093 2.3089 1.1628 0.9364 0.8191 0.8191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20872.46005873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.04267705 PAW double counting = 19045.57634471 -18901.26836834 entropy T*S EENTRO = 0.03237395 eigenvalues EBANDS = -2224.75436493 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12510790 eV energy without entropy = -383.15748184 energy(sigma->0) = -383.13589921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3715444E-01 (-0.5917252E-02) number of electron 184.0000065 magnetization augmentation part 6.1358446 magnetization Broyden mixing: rms(total) = 0.74638E-01 rms(broyden)= 0.74548E-01 rms(prec ) = 0.90958E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2100 2.2533 1.3623 1.1248 1.1248 0.9179 0.4768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20881.48722403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22392792 PAW double counting = 19061.01136923 -18916.67412025 entropy T*S EENTRO = 0.04911612 eigenvalues EBANDS = -2215.91731084 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08795345 eV energy without entropy = -383.13706957 energy(sigma->0) = -383.10432549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1435192E-01 (-0.5763686E-02) number of electron 184.0000065 magnetization augmentation part 6.1378730 magnetization Broyden mixing: rms(total) = 0.12446E+00 rms(broyden)= 0.12412E+00 rms(prec ) = 0.14008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1395 2.0360 2.0360 1.0740 1.0740 0.7117 0.7117 0.3327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20897.10719531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45879691 PAW double counting = 19045.74924071 -18901.35423296 entropy T*S EENTRO = 0.05484595 eigenvalues EBANDS = -2200.58134523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07360153 eV energy without entropy = -383.12844749 energy(sigma->0) = -383.09188352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2051592E-01 (-0.2801067E-01) number of electron 184.0000067 magnetization augmentation part 6.1377391 magnetization Broyden mixing: rms(total) = 0.68148E-01 rms(broyden)= 0.67672E-01 rms(prec ) = 0.81074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1181 2.2561 2.2561 1.0801 1.0801 0.8121 0.8121 0.3239 0.3239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20906.53311629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61996672 PAW double counting = 19039.36492191 -18894.94676323 entropy T*S EENTRO = 0.05581952 eigenvalues EBANDS = -2191.32020264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05308561 eV energy without entropy = -383.10890512 energy(sigma->0) = -383.07169211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1236422E-01 (-0.1354087E-02) number of electron 184.0000066 magnetization augmentation part 6.1337700 magnetization Broyden mixing: rms(total) = 0.29166E-01 rms(broyden)= 0.29076E-01 rms(prec ) = 0.40383E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2086 2.6195 2.6195 1.1465 1.1465 0.9533 0.8599 0.8599 0.3362 0.3362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20917.70084746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80663221 PAW double counting = 19034.15814988 -18889.71727746 entropy T*S EENTRO = 0.04932317 eigenvalues EBANDS = -2180.34299013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04072139 eV energy without entropy = -383.09004456 energy(sigma->0) = -383.05716245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5678372E-03 (-0.1685169E-02) number of electron 184.0000065 magnetization augmentation part 6.1306600 magnetization Broyden mixing: rms(total) = 0.40896E-01 rms(broyden)= 0.40851E-01 rms(prec ) = 0.47698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1864 2.9631 2.5950 1.1476 1.1476 1.0220 0.8444 0.8444 0.6348 0.3323 0.3323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20935.08753380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04322864 PAW double counting = 19011.59037833 -18867.12164389 entropy T*S EENTRO = 0.04943108 eigenvalues EBANDS = -2163.22143799 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04128923 eV energy without entropy = -383.09072031 energy(sigma->0) = -383.05776625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1834396E-02 (-0.6672729E-03) number of electron 184.0000065 magnetization augmentation part 6.1290420 magnetization Broyden mixing: rms(total) = 0.21667E-01 rms(broyden)= 0.21614E-01 rms(prec ) = 0.27242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1854 3.2958 2.5326 1.1924 1.1924 0.8989 0.8989 0.9238 0.7200 0.7200 0.3321 0.3321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20942.29716027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13132233 PAW double counting = 19002.31816497 -18857.84289961 entropy T*S EENTRO = 0.04918353 eigenvalues EBANDS = -2156.10802299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04312362 eV energy without entropy = -383.09230716 energy(sigma->0) = -383.05951814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8075923E-02 (-0.3196343E-03) number of electron 184.0000066 magnetization augmentation part 6.1295739 magnetization Broyden mixing: rms(total) = 0.11128E-01 rms(broyden)= 0.11034E-01 rms(prec ) = 0.15804E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2479 3.7250 2.4912 1.4253 1.4253 0.9069 0.9069 1.0113 1.0113 0.7037 0.7037 0.3318 0.3318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20948.98922149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17610566 PAW double counting = 18989.47418126 -18844.99187675 entropy T*S EENTRO = 0.05020748 eigenvalues EBANDS = -2149.47688411 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05119955 eV energy without entropy = -383.10140703 energy(sigma->0) = -383.06793537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1054863E-01 (-0.2034796E-03) number of electron 184.0000066 magnetization augmentation part 6.1290477 magnetization Broyden mixing: rms(total) = 0.77620E-02 rms(broyden)= 0.77519E-02 rms(prec ) = 0.10697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 4.6033 2.3626 2.3626 1.1221 1.1221 0.9043 0.9043 0.9309 0.9309 0.7400 0.7400 0.3317 0.3317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20956.18109414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22276717 PAW double counting = 18979.92072410 -18835.43579555 entropy T*S EENTRO = 0.04979638 eigenvalues EBANDS = -2142.34443454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06174818 eV energy without entropy = -383.11154456 energy(sigma->0) = -383.07834698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9119781E-02 (-0.1701294E-03) number of electron 184.0000066 magnetization augmentation part 6.1293769 magnetization Broyden mixing: rms(total) = 0.11515E-01 rms(broyden)= 0.11496E-01 rms(prec ) = 0.13275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4193 5.4062 2.7271 2.4259 1.2648 1.1216 1.1216 1.0924 1.0924 0.8240 0.8240 0.6537 0.6537 0.3318 0.3318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20961.81915183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25110491 PAW double counting = 18975.70197841 -18831.21581720 entropy T*S EENTRO = 0.05049961 eigenvalues EBANDS = -2136.74577026 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07086796 eV energy without entropy = -383.12136757 energy(sigma->0) = -383.08770117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8382085E-02 (-0.9729595E-04) number of electron 184.0000066 magnetization augmentation part 6.1288246 magnetization Broyden mixing: rms(total) = 0.51297E-02 rms(broyden)= 0.51114E-02 rms(prec ) = 0.58963E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4287 6.0111 2.7536 2.4730 1.3511 1.3511 1.1935 1.0041 1.0041 0.8506 0.8506 0.6676 0.6676 0.3318 0.3318 0.5896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20964.45865205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25117362 PAW double counting = 18977.61431352 -18833.12881229 entropy T*S EENTRO = 0.05000208 eigenvalues EBANDS = -2134.11356334 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07925005 eV energy without entropy = -383.12925213 energy(sigma->0) = -383.09591741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3406903E-02 (-0.2281709E-04) number of electron 184.0000066 magnetization augmentation part 6.1286573 magnetization Broyden mixing: rms(total) = 0.41517E-02 rms(broyden)= 0.41449E-02 rms(prec ) = 0.47828E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4459 6.3719 2.9658 2.4623 1.3907 1.3907 1.1738 0.9915 0.9915 0.9102 0.9102 0.8241 0.8241 0.6319 0.6319 0.3318 0.3318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20965.30448736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25115748 PAW double counting = 18980.52551808 -18836.03920973 entropy T*S EENTRO = 0.04983180 eigenvalues EBANDS = -2133.27175562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08265695 eV energy without entropy = -383.13248875 energy(sigma->0) = -383.09926755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3214342E-02 (-0.1632883E-04) number of electron 184.0000066 magnetization augmentation part 6.1289617 magnetization Broyden mixing: rms(total) = 0.20297E-02 rms(broyden)= 0.20250E-02 rms(prec ) = 0.25618E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 6.9429 3.1578 2.3672 1.6308 1.3662 1.3662 1.1862 1.1862 0.9092 0.9092 0.8253 0.8253 0.7826 0.6396 0.6396 0.3318 0.3318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20965.73886789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24530225 PAW double counting = 18983.37853097 -18838.89176885 entropy T*S EENTRO = 0.04984391 eigenvalues EBANDS = -2132.83520008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08587129 eV energy without entropy = -383.13571520 energy(sigma->0) = -383.10248593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3425146E-02 (-0.1930788E-04) number of electron 184.0000066 magnetization augmentation part 6.1289644 magnetization Broyden mixing: rms(total) = 0.21415E-02 rms(broyden)= 0.21361E-02 rms(prec ) = 0.24295E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5305 7.2963 3.4848 2.3552 2.3552 1.2912 1.2912 1.0576 1.0576 1.0208 1.0208 0.8373 0.8373 0.8530 0.8530 0.3318 0.3318 0.6370 0.6370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20966.11639123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23906128 PAW double counting = 18986.17778464 -18841.69045727 entropy T*S EENTRO = 0.04989690 eigenvalues EBANDS = -2132.45547916 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08929644 eV energy without entropy = -383.13919334 energy(sigma->0) = -383.10592874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1433932E-02 (-0.5072611E-05) number of electron 184.0000066 magnetization augmentation part 6.1288491 magnetization Broyden mixing: rms(total) = 0.13115E-02 rms(broyden)= 0.13102E-02 rms(prec ) = 0.15157E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5805 7.7091 3.9711 2.4872 2.4872 1.2142 1.2142 1.3743 1.3743 0.3318 0.3318 0.9713 0.9713 0.8347 0.8347 0.9974 0.8173 0.8173 0.6450 0.6450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20966.26118373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23630331 PAW double counting = 18986.74548835 -18842.25813629 entropy T*S EENTRO = 0.04983862 eigenvalues EBANDS = -2132.30932904 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09073037 eV energy without entropy = -383.14056899 energy(sigma->0) = -383.10734325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1028251E-02 (-0.5369346E-05) number of electron 184.0000066 magnetization augmentation part 6.1287711 magnetization Broyden mixing: rms(total) = 0.82784E-03 rms(broyden)= 0.82735E-03 rms(prec ) = 0.96042E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5871 7.8033 4.3292 2.5283 2.5283 1.5280 1.1630 1.1630 1.3793 1.1917 0.9818 0.9818 0.8667 0.8667 0.8718 0.8718 0.3318 0.3318 0.6422 0.6422 0.7388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20966.36052988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23486642 PAW double counting = 18986.67103631 -18842.18377095 entropy T*S EENTRO = 0.04985655 eigenvalues EBANDS = -2132.20950547 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09175862 eV energy without entropy = -383.14161517 energy(sigma->0) = -383.10837747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4273705E-03 (-0.9334061E-06) number of electron 184.0000066 magnetization augmentation part 6.1287596 magnetization Broyden mixing: rms(total) = 0.51471E-03 rms(broyden)= 0.51396E-03 rms(prec ) = 0.61968E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6345 8.1459 4.8359 2.6167 2.6167 1.6966 1.5963 1.2843 1.2843 0.3318 0.3318 1.0736 1.0736 0.9680 0.9680 0.8344 0.8344 0.9026 0.8213 0.8213 0.6439 0.6439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20966.38935514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23437496 PAW double counting = 18986.33867931 -18841.85158256 entropy T*S EENTRO = 0.04988232 eigenvalues EBANDS = -2132.18047329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09218599 eV energy without entropy = -383.14206832 energy(sigma->0) = -383.10881343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3487443E-03 (-0.2012414E-05) number of electron 184.0000066 magnetization augmentation part 6.1288127 magnetization Broyden mixing: rms(total) = 0.66993E-03 rms(broyden)= 0.66863E-03 rms(prec ) = 0.73884E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6341 8.2608 5.1437 2.5885 2.5885 1.9111 1.9111 1.1401 1.1401 0.3318 0.3318 1.1101 1.1101 0.8580 0.8580 1.0214 0.8761 0.8761 0.9043 0.9043 0.7984 0.6430 0.6430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20966.43280175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23411674 PAW double counting = 18985.89720003 -18841.41010623 entropy T*S EENTRO = 0.04990699 eigenvalues EBANDS = -2132.13713892 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09253474 eV energy without entropy = -383.14244173 energy(sigma->0) = -383.10917040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8637206E-04 (-0.2612840E-06) number of electron 184.0000066 magnetization augmentation part 6.1287896 magnetization Broyden mixing: rms(total) = 0.31139E-03 rms(broyden)= 0.31075E-03 rms(prec ) = 0.35541E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6516 8.4481 5.2765 2.8491 2.5888 2.0160 2.0160 1.1156 1.1156 1.1080 1.1080 1.1570 1.1570 0.3318 0.3318 1.0064 0.8633 0.8633 0.8779 0.8779 0.7962 0.7962 0.6432 0.6432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20966.45518107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23444070 PAW double counting = 18985.86287986 -18841.37587750 entropy T*S EENTRO = 0.04988449 eigenvalues EBANDS = -2132.11505599 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09262111 eV energy without entropy = -383.14250560 energy(sigma->0) = -383.10924927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.9082031E-04 (-0.4092169E-06) number of electron 184.0000066 magnetization augmentation part 6.1287616 magnetization Broyden mixing: rms(total) = 0.18263E-03 rms(broyden)= 0.18197E-03 rms(prec ) = 0.21538E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6731 8.5132 5.7811 3.1180 2.3045 2.0762 2.0762 1.0899 1.0899 1.3853 1.1817 1.1817 1.1720 1.1720 0.3318 0.3318 0.9134 0.9134 0.8501 0.8501 0.8667 0.8351 0.8351 0.6431 0.6431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20966.47220979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23445330 PAW double counting = 18985.46603346 -18840.97900316 entropy T*S EENTRO = 0.04987614 eigenvalues EBANDS = -2132.09815028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09271193 eV energy without entropy = -383.14258807 energy(sigma->0) = -383.10933731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5793949E-04 (-0.1512497E-06) number of electron 184.0000066 magnetization augmentation part 6.1287557 magnetization Broyden mixing: rms(total) = 0.18901E-03 rms(broyden)= 0.18881E-03 rms(prec ) = 0.20993E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7063 8.6195 6.0396 3.5690 2.4393 2.4393 1.8554 1.8554 1.0924 1.0924 1.1688 1.1688 1.2024 1.2024 0.3318 0.3318 0.9274 0.9274 0.8457 0.8457 0.6431 0.6431 0.9425 0.8418 0.8418 0.7910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20966.47797521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23444620 PAW double counting = 18985.49119521 -18841.00416645 entropy T*S EENTRO = 0.04987950 eigenvalues EBANDS = -2132.09243752 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09276987 eV energy without entropy = -383.14264937 energy(sigma->0) = -383.10939637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3625376E-04 (-0.1108669E-06) number of electron 184.0000066 magnetization augmentation part 6.1287584 magnetization Broyden mixing: rms(total) = 0.10864E-03 rms(broyden)= 0.10862E-03 rms(prec ) = 0.12110E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7470 8.7383 6.5019 4.0496 2.6861 2.4731 1.9451 1.9451 1.1069 1.1069 1.1810 1.1810 1.2369 1.1936 1.1936 0.3318 0.3318 0.9216 0.9216 0.8497 0.8497 0.6430 0.6430 0.8791 0.8791 0.8157 0.8157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20966.48627513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23446873 PAW double counting = 18985.49797187 -18841.01092079 entropy T*S EENTRO = 0.04988042 eigenvalues EBANDS = -2132.08421963 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09280612 eV energy without entropy = -383.14268655 energy(sigma->0) = -383.10943293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1506167E-04 (-0.9425846E-07) number of electron 184.0000066 magnetization augmentation part 6.1287686 magnetization Broyden mixing: rms(total) = 0.77945E-04 rms(broyden)= 0.77645E-04 rms(prec ) = 0.86029E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7463 8.8023 6.6462 4.3266 2.6537 2.5276 1.9556 1.9556 1.5190 1.1053 1.1053 1.2516 1.2516 1.1342 1.1342 0.3318 0.3318 0.8507 0.8507 0.9144 0.9144 0.6431 0.6431 0.9260 0.9260 0.8266 0.8266 0.7965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20966.48794559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23435020 PAW double counting = 18985.54133909 -18841.05428001 entropy T*S EENTRO = 0.04988371 eigenvalues EBANDS = -2132.08245700 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09282118 eV energy without entropy = -383.14270490 energy(sigma->0) = -383.10944909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6259632E-05 (-0.3133325E-07) number of electron 184.0000066 magnetization augmentation part 6.1287686 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14608.46458281 -Hartree energ DENC = -20966.49020188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23435266 PAW double counting = 18985.53081455 -18841.04374988 entropy T*S EENTRO = 0.04988247 eigenvalues EBANDS = -2132.08021376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09282744 eV energy without entropy = -383.14270991 energy(sigma->0) = -383.10945493 -------------------------------------------------------------------------------------------------------- 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 -57.5254 2 -57.3710 3 -57.9370 4 -57.6416 5 -57.5383 6 -58.0570 7 -92.9986 8 -93.4588 9 -92.9382 10 -92.7394 11 -92.8007 12 -93.1348 13 -93.6204 14 -93.1941 15 -92.8260 16 -92.9135 17 -79.3133 18 -79.6176 19 -80.3934 20 -80.1961 21 -79.5636 22 -79.8802 23 -80.5172 24 -80.3050 25 -71.9657 26 -72.3119 27 -72.0679 28 -72.0286 29 -72.2729 30 -72.3466 31 -41.6660 32 -41.5654 33 -43.3903 34 -41.1789 35 -41.1322 36 -41.2362 37 -41.7358 38 -41.7685 39 -41.6998 40 -44.6901 41 -44.6432 42 -39.6092 43 -39.7416 44 -39.6592 45 -39.8271 46 -39.6897 47 -39.8462 48 -43.0068 49 -42.9903 50 -42.2020 51 -42.6928 52 -41.8508 53 -41.7658 54 -43.5380 55 -41.4522 56 -41.3456 57 -41.4032 58 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-5.8078 2.00078 89 -5.4854 2.06682 90 -5.4435 2.02532 91 -5.4298 1.99883 92 -5.3987 1.90814 93 -0.8371 -0.00000 94 -0.7407 -0.00000 95 -0.4187 -0.00000 96 -0.3264 -0.00000 97 -0.2157 -0.00000 98 -0.1110 -0.00000 99 -0.0429 -0.00000 100 -0.0203 -0.00000 101 0.1598 0.00000 102 0.2293 0.00000 103 0.2387 0.00000 104 0.3349 0.00000 105 0.3872 0.00000 106 0.3965 0.00000 107 0.4948 0.00000 108 0.5183 0.00000 109 0.5356 0.00000 110 0.6102 0.00000 111 0.6199 0.00000 112 0.6647 0.00000 113 0.6927 0.00000 114 0.7079 0.00000 115 0.7635 0.00000 116 0.7840 0.00000 117 0.8014 0.00000 118 0.8245 0.00000 119 0.8429 0.00000 120 0.8724 0.00000 121 0.9032 0.00000 122 0.9191 0.00000 123 0.9622 0.00000 124 1.0396 0.00000 125 1.0710 0.00000 126 1.0781 0.00000 127 1.1087 0.00000 128 1.1093 0.00000 129 1.1519 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 10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.532 17.993 0.002 0.004 -0.001 -0.005 -0.014 0.004 0.001 0.002 -4.313 0.001 -0.003 8.440 -0.003 0.005 0.003 0.004 0.001 -4.310 0.001 -0.003 8.435 -0.002 -0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.428 -0.004 -0.005 8.440 -0.003 0.005 -18.650 0.005 -0.010 -0.010 -0.014 -0.003 8.435 -0.002 0.005 -18.640 0.003 0.003 0.004 0.005 -0.002 8.428 -0.010 0.003 -18.627 total augmentation occupancy for first ion, spin component: 1 7.277 -3.087 0.095 0.197 -0.035 0.014 0.031 -0.006 -3.087 1.337 -0.072 -0.157 0.034 -0.008 -0.017 0.003 0.095 -0.072 1.592 -0.000 -0.006 0.138 -0.003 0.006 0.197 -0.157 -0.000 1.588 0.003 -0.003 0.131 -0.002 -0.035 0.034 -0.006 0.003 1.607 0.006 -0.002 0.125 0.014 -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 0.003 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 4852.13759 4183.95568 5572.35868 627.61906 -471.05024 1262.47622 Hartree 6836.15135 6304.66374 7825.67803 554.35049 -405.18623 1238.24039 E(xc) -723.78403 -724.13918 -724.01303 0.18957 -0.32901 -0.12361 Local -13675.71191-12479.23840-15369.83721 -1179.45816 856.76981 -2504.71666 n-local -64.67766 -61.03442 -62.53409 -1.17517 0.85066 -2.73468 augment 10.74061 10.15263 9.92049 -0.25954 1.33429 0.05299 Kinetic 2744.99113 2742.12607 2723.38900 -0.23970 18.37211 7.80316 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.3901873 -10.7511403 -12.2753924 1.0265472 0.7613907 0.9978055 in kB -1.3155989 -1.9139148 -2.1852617 0.1827456 0.1355425 0.1776290 external PRESSURE = -1.8049252 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.999E+02 -.323E+02 -.106E+03 -.988E+02 0.310E+02 0.103E+03 -.108E+01 0.126E+01 0.329E+01 0.114E-04 -.233E-04 0.526E-04 0.591E+02 0.183E+03 0.267E+02 -.587E+02 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-.273E+02 -.573E+02 -.569E+02 0.284E+02 0.643E+02 0.587E+02 -.113E+01 -.691E+01 -.181E+01 0.846E-05 0.322E-04 0.160E-05 -.760E+02 0.581E+02 -.467E+02 0.820E+02 -.625E+02 0.484E+02 -.573E+01 0.427E+01 -.169E+01 0.309E-04 -.153E-04 -.110E-04 -.712E+02 0.112E+02 0.646E+02 0.765E+02 -.963E+01 -.694E+02 -.523E+01 -.160E+01 0.474E+01 0.520E-04 0.352E-04 -.288E-04 -.352E+02 0.833E+02 -.324E+02 0.371E+02 -.886E+02 0.365E+02 -.191E+01 0.534E+01 -.424E+01 0.175E-04 -.232E-04 0.452E-04 ----------------------------------------------------------------------------------------------- 0.291E+02 -.518E+02 -.355E+02 0.334E-12 0.185E-12 -.504E-12 -.291E+02 0.518E+02 0.355E+02 0.314E-03 -.564E-03 -.437E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.41547 10.54567 4.84996 0.015481 -0.041230 0.002821 7.96943 7.93429 4.13087 -0.005073 -0.037938 0.012503 4.06818 9.11333 3.37608 -0.005699 -0.007924 -0.009603 19.48641 12.80409 7.32765 0.229470 0.072177 0.061501 16.71633 11.66644 7.58002 -0.647700 -0.374793 -0.466285 17.90024 15.52124 7.32990 0.032005 -0.041391 -0.024935 8.02690 9.79742 4.23129 0.069732 -0.000171 -0.032671 5.01639 10.70592 3.63808 -0.006765 -0.016670 0.065383 10.76327 10.79230 5.37526 -0.154021 -0.005045 -0.168233 13.34142 9.45292 5.26038 0.413623 0.508676 0.359384 11.19448 8.43599 7.25071 -0.060221 -0.087718 -0.176531 18.31562 11.53356 6.68422 -0.077354 0.008646 -0.307442 19.33945 14.52443 6.64974 0.044551 0.043397 0.005945 19.12635 8.44526 6.56931 0.121826 -0.037815 -0.212068 17.18045 6.41388 5.51164 -0.245000 0.084582 -0.347407 17.00311 7.33332 8.41582 0.365484 -0.143447 0.326876 8.40083 10.42589 2.74785 0.049191 0.005495 0.017129 9.21808 10.22152 5.29625 -0.176382 -0.005295 0.014468 5.74023 11.23948 2.22739 -0.057357 0.065973 -0.131289 3.95373 11.91317 4.06538 -0.124475 0.086631 0.030901 18.05512 11.69139 5.04383 0.178366 0.140430 0.221797 18.84616 10.00760 6.97958 0.127682 -0.010927 0.065179 19.19601 14.29350 4.99570 0.040170 0.009538 0.049639 20.76216 15.36061 6.88020 -0.013665 -0.059978 -0.179104 11.77344 9.50966 5.98977 -0.147554 -0.155889 -0.008997 10.32014 9.19424 8.52999 0.150533 0.036175 0.043377 13.74683 11.16351 5.16102 2.061447 -0.248601 -0.367686 17.76182 7.40095 6.82910 0.040597 0.162264 0.205222 18.08983 7.71128 9.71302 -0.454061 0.096880 -0.257606 18.20174 5.15421 4.92247 0.038619 -0.172987 0.223133 6.06786 9.97305 5.72661 -0.008627 0.018776 0.025070 6.65876 11.56189 5.20802 -0.023984 -0.005555 0.001280 7.65376 10.86469 2.29268 -0.037517 -0.003893 -0.001001 7.81175 7.46510 5.11190 -0.022917 0.002183 0.058028 8.91873 7.54675 3.73153 0.008367 0.020006 -0.026514 7.16544 7.59999 3.45796 -0.004514 -0.010895 -0.017577 3.27316 9.24814 2.62584 0.006893 -0.026853 0.005896 3.59810 8.76743 4.31141 0.014683 0.006172 -0.030453 4.73297 8.31049 3.02299 -0.017369 -0.001619 -0.002429 5.17568 11.69820 1.58147 0.071135 -0.058070 0.083176 3.09927 11.66494 4.45089 0.049391 -0.008515 -0.022680 11.25398 11.18734 4.03403 -0.098572 0.001228 -0.090280 10.74135 11.96221 6.29392 0.010075 0.044544 0.076041 14.17069 8.52751 6.12348 -0.042576 0.156989 -0.161353 13.47201 9.02130 3.85105 -0.184034 -0.265397 -0.215958 10.25650 7.44966 6.63890 -0.008679 -0.027597 0.083114 12.39312 7.75723 7.82000 -0.021809 0.021472 0.028683 9.37852 9.53055 8.35350 -0.118471 0.015662 -0.025210 10.79949 9.81676 9.17870 -0.005538 -0.036740 -0.013212 14.71626 11.31510 4.72662 -1.543581 -0.088683 0.459056 13.81418 11.58307 6.09127 -0.033142 0.126482 0.107722 19.30203 12.80953 8.41526 0.200444 0.078496 0.031705 20.51057 12.44945 7.14864 0.219563 0.104639 0.062710 18.47949 12.49092 4.65322 -0.180641 -0.170015 0.158647 16.67048 11.52341 8.66899 0.230064 0.101373 -0.092983 16.26643 10.76190 7.11630 -0.619923 0.301086 0.253479 16.15291 12.56965 7.27576 -0.008926 -0.302122 0.136547 17.87317 16.52888 6.88506 0.023602 -0.013081 0.016469 17.95941 15.63417 8.42463 0.023321 0.003348 -0.029744 16.93570 15.04172 7.10372 0.026758 -0.029578 -0.009479 19.43646 15.03568 4.41990 0.001575 0.031217 -0.032205 20.76797 16.04553 7.55955 0.024058 0.188884 0.146894 19.46399 8.35059 5.10699 -0.017578 -0.027065 0.132530 20.30421 8.04552 7.38855 0.006339 -0.081440 0.002969 15.92038 5.78627 6.00308 0.013655 -0.014478 0.026717 16.92688 7.27891 4.31647 0.022769 -0.056097 0.083874 15.89290 8.31444 8.55302 -0.045145 0.040181 -0.065830 16.50779 5.93362 8.60731 0.001856 0.096297 -0.040876 18.25910 8.68196 9.95860 0.035627 0.018645 0.038335 18.88495 7.12875 9.93568 0.207482 -0.129758 0.033094 18.94528 5.38338 4.27045 0.080085 0.016747 -0.077910 18.48896 4.39332 5.54067 -0.037651 0.089981 -0.111749 ----------------------------------------------------------------------------------- total drift: 0.003373 -0.013252 0.018670 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0928274440 eV energy without entropy= -383.1427099119 energy(sigma->0) = -383.10945493 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.495 0.013 2.180 2 0.672 1.506 0.017 2.195 3 0.672 1.504 0.017 2.192 4 0.674 1.509 0.014 2.197 5 0.672 1.510 0.017 2.199 6 0.671 1.502 0.017 2.190 7 0.667 0.961 0.334 1.962 8 0.673 0.962 0.321 1.956 9 0.680 0.967 0.270 1.916 10 0.683 0.983 0.231 1.897 11 0.679 0.982 0.235 1.896 12 0.669 0.978 0.346 1.993 13 0.672 0.959 0.318 1.948 14 0.673 0.964 0.276 1.913 15 0.679 0.984 0.239 1.902 16 0.679 0.974 0.232 1.885 17 1.243 2.951 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.952 0.010 4.204 20 1.244 2.946 0.010 4.201 21 1.244 2.940 0.010 4.194 22 1.233 2.984 0.004 4.221 23 1.242 2.952 0.010 4.204 24 1.245 2.947 0.011 4.203 25 0.974 2.203 0.006 3.183 26 0.965 2.233 0.014 3.211 27 0.984 2.167 0.015 3.166 28 0.975 2.197 0.006 3.178 29 0.960 2.241 0.014 3.215 30 0.966 2.231 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 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 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.153 43 0.153 0.001 0.000 0.153 44 0.150 0.001 0.000 0.150 45 0.153 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.166 49 0.161 0.004 0.000 0.165 50 0.149 0.003 0.000 0.152 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.162 54 0.147 0.006 0.000 0.153 55 0.161 0.002 0.000 0.163 56 0.159 0.002 0.000 0.162 57 0.160 0.002 0.000 0.163 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 0.154 0.006 0.000 0.161 62 0.156 0.006 0.000 0.163 63 0.151 0.001 0.000 0.151 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.151 0.001 0.000 0.152 69 0.161 0.004 0.000 0.166 70 0.163 0.004 0.000 0.167 71 0.161 0.004 0.000 0.166 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.12 55.76 3.04 91.92 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): 691.002 User time (sec): 623.864 System time (sec): 67.138 Elapsed time (sec): 693.315 Maximum memory used (kb): 1303268. Average memory used (kb): N/A Minor page faults: 376018 Major page faults: 0 Voluntary context switches: 12677