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 05:03:04 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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.257 0.399 0.261- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 17 1.65 18 1.66 2 1.87 1 1.89 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.455- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.576 0.365 0.576- 67 1.49 68 1.49 29 1.71 28 1.76 17 0.272 0.525 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.66 19 0.183 0.563 0.134- 40 0.97 8 1.68 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.345- 54 0.98 12 1.66 22 0.635 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.347- 61 0.97 13 1.68 24 0.700 0.765 0.473- 62 0.97 13 1.67 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.462 0.554- 49 1.02 48 1.02 11 1.73 27 0.462 0.556 0.351- 50 1.02 51 1.02 10 1.73 28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.76 29 0.611 0.384 0.662- 69 1.03 70 1.03 16 1.71 30 0.616 0.256 0.343- 72 1.01 71 1.02 15 1.73 31 0.193 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 1 1.10 33 0.246 0.545 0.139- 17 0.98 34 0.252 0.375 0.327- 2 1.10 35 0.289 0.379 0.234- 2 1.10 36 0.230 0.382 0.216- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.188- 3 1.10 40 0.164 0.586 0.091- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.254- 9 1.49 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.459 0.248- 10 1.49 46 0.334 0.375 0.428- 11 1.49 47 0.404 0.390 0.508- 11 1.49 48 0.304 0.478 0.543- 26 1.02 49 0.352 0.492 0.598- 26 1.02 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.578 0.411- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.619 0.490- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.570 0.577- 5 1.10 56 0.537 0.542 0.473- 5 1.10 57 0.544 0.629 0.493- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.656 0.750 0.309- 23 0.97 62 0.701 0.800 0.518- 24 0.97 63 0.657 0.416 0.355- 14 1.50 64 0.685 0.400 0.506- 14 1.49 65 0.539 0.288 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.414 0.582- 16 1.49 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.433 0.678- 29 1.03 70 0.638 0.355 0.676- 29 1.03 71 0.641 0.268 0.299- 30 1.02 72 0.625 0.219 0.384- 30 1.01 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) 0.205119980 0.528795260 0.309779020 0.257035740 0.398523670 0.261172810 0.126824900 0.457478100 0.211146710 0.655150100 0.637205470 0.502756210 0.558597880 0.579410750 0.504497880 0.605136600 0.774304820 0.502764110 0.258988780 0.491694380 0.268048970 0.158371940 0.537194390 0.228897140 0.350516640 0.541005800 0.344198570 0.439651020 0.476326370 0.344634220 0.364956290 0.423856860 0.468654030 0.615654510 0.573276070 0.455151690 0.652710700 0.723838100 0.457978010 0.645982080 0.420724930 0.451447140 0.581133870 0.319304540 0.380895030 0.575984450 0.365093490 0.575745600 0.271603510 0.524553650 0.170115850 0.299109600 0.511981360 0.338932720 0.182777970 0.562883120 0.134449110 0.123063460 0.598320380 0.256068420 0.613058620 0.581643390 0.345482250 0.635469650 0.498626390 0.479216820 0.648405350 0.712993360 0.347441170 0.700276140 0.765300940 0.473368680 0.385309540 0.478117270 0.385828100 0.335698950 0.461505630 0.554019980 0.461640330 0.556044830 0.350696360 0.600665980 0.368440240 0.469396430 0.610998760 0.383887390 0.662172350 0.615961270 0.256351610 0.343265960 0.193497010 0.500186400 0.368247360 0.212993070 0.579639040 0.333853570 0.246159130 0.544936880 0.139360610 0.251853260 0.375406110 0.326921940 0.288747310 0.379470730 0.234415080 0.230262280 0.381541630 0.216385670 0.100339710 0.463753860 0.161020180 0.111244210 0.439761770 0.273301150 0.149224260 0.417656930 0.187531440 0.164300360 0.586163970 0.091436130 0.094675750 0.585890050 0.282020610 0.366941730 0.561026730 0.254380700 0.349372630 0.599805430 0.405234840 0.463646820 0.423913180 0.397243550 0.441743830 0.458940920 0.247934750 0.333506300 0.374715130 0.428205510 0.404416050 0.389546460 0.507772140 0.304080750 0.477971390 0.542813480 0.351606210 0.492081440 0.597858480 0.484586560 0.570973960 0.304954880 0.467307240 0.578371730 0.410638410 0.651039840 0.638658190 0.575832170 0.689246740 0.618561980 0.490230550 0.625563080 0.623843660 0.323472560 0.558606340 0.569647800 0.576683120 0.536701900 0.542280380 0.472665500 0.544080820 0.629249710 0.493285320 0.604395930 0.824701550 0.473271700 0.607184640 0.779870250 0.575703720 0.573063780 0.750163950 0.487588480 0.656495680 0.750350410 0.309481810 0.700668710 0.800237050 0.518199250 0.657460570 0.415627400 0.354551240 0.685179810 0.400338060 0.506247760 0.539289470 0.287503250 0.413812530 0.572903350 0.362247780 0.301313090 0.538657960 0.414298080 0.582386390 0.558839490 0.295505870 0.587704790 0.617637010 0.432766530 0.677866070 0.638326750 0.354696020 0.676215670 0.640545110 0.267587220 0.299150880 0.625431810 0.218731480 0.384393710 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) 0.20511998 0.52879526 0.30977902 0.25703574 0.39852367 0.26117281 0.12682490 0.45747810 0.21114671 0.65515010 0.63720547 0.50275621 0.55859788 0.57941075 0.50449788 0.60513660 0.77430482 0.50276411 0.25898878 0.49169438 0.26804897 0.15837194 0.53719439 0.22889714 0.35051664 0.54100580 0.34419857 0.43965102 0.47632637 0.34463422 0.36495629 0.42385686 0.46865403 0.61565451 0.57327607 0.45515169 0.65271070 0.72383810 0.45797801 0.64598208 0.42072493 0.45144714 0.58113387 0.31930454 0.38089503 0.57598445 0.36509349 0.57574560 0.27160351 0.52455365 0.17011585 0.29910960 0.51198136 0.33893272 0.18277797 0.56288312 0.13444911 0.12306346 0.59832038 0.25606842 0.61305862 0.58164339 0.34548225 0.63546965 0.49862639 0.47921682 0.64840535 0.71299336 0.34744117 0.70027614 0.76530094 0.47336868 0.38530954 0.47811727 0.38582810 0.33569895 0.46150563 0.55401998 0.46164033 0.55604483 0.35069636 0.60066598 0.36844024 0.46939643 0.61099876 0.38388739 0.66217235 0.61596127 0.25635161 0.34326596 0.19349701 0.50018640 0.36824736 0.21299307 0.57963904 0.33385357 0.24615913 0.54493688 0.13936061 0.25185326 0.37540611 0.32692194 0.28874731 0.37947073 0.23441508 0.23026228 0.38154163 0.21638567 0.10033971 0.46375386 0.16102018 0.11124421 0.43976177 0.27330115 0.14922426 0.41765693 0.18753144 0.16430036 0.58616397 0.09143613 0.09467575 0.58589005 0.28202061 0.36694173 0.56102673 0.25438070 0.34937263 0.59980543 0.40523484 0.46364682 0.42391318 0.39724355 0.44174383 0.45894092 0.24793475 0.33350630 0.37471513 0.42820551 0.40441605 0.38954646 0.50777214 0.30408075 0.47797139 0.54281348 0.35160621 0.49208144 0.59785848 0.48458656 0.57097396 0.30495488 0.46730724 0.57837173 0.41063841 0.65103984 0.63865819 0.57583217 0.68924674 0.61856198 0.49023055 0.62556308 0.62384366 0.32347256 0.55860634 0.56964780 0.57668312 0.53670190 0.54228038 0.47266550 0.54408082 0.62924971 0.49328532 0.60439593 0.82470155 0.47327170 0.60718464 0.77987025 0.57570372 0.57306378 0.75016395 0.48758848 0.65649568 0.75035041 0.30948181 0.70066871 0.80023705 0.51819925 0.65746057 0.41562740 0.35455124 0.68517981 0.40033806 0.50624776 0.53928947 0.28750325 0.41381253 0.57290335 0.36224778 0.30131309 0.53865796 0.41429808 0.58238639 0.55883949 0.29550587 0.58770479 0.61763701 0.43276653 0.67786607 0.63832675 0.35469602 0.67621567 0.64054511 0.26758722 0.29915088 0.62543181 0.21873148 0.38439371 position of ions in cartesian coordinates (Angst): 6.15359940 10.57590520 4.64668530 7.71107220 7.97047340 3.91759215 3.80474700 9.14956200 3.16720065 19.65450300 12.74410940 7.54134315 16.75793640 11.58821500 7.56746820 18.15409800 15.48609640 7.54146165 7.76966340 9.83388760 4.02073455 4.75115820 10.74388780 3.43345710 10.51549920 10.82011600 5.16297855 13.18953060 9.52652740 5.16951330 10.94868870 8.47713720 7.02981045 18.46963530 11.46552140 6.82727535 19.58132100 14.47676200 6.86967015 19.37946240 8.41449860 6.77170710 17.43401610 6.38609080 5.71342545 17.27953350 7.30186980 8.63618400 8.14810530 10.49107300 2.55173775 8.97328800 10.23962720 5.08399080 5.48333910 11.25766240 2.01673665 3.69190380 11.96640760 3.84102630 18.39175860 11.63286780 5.18223375 19.06408950 9.97252780 7.18825230 19.45216050 14.25986720 5.21161755 21.00828420 15.30601880 7.10053020 11.55928620 9.56234540 5.78742150 10.07096850 9.23011260 8.31029970 13.84920990 11.12089660 5.26044540 18.01997940 7.36880480 7.04094645 18.32996280 7.67774780 9.93258525 18.47883810 5.12703220 5.14898940 5.80491030 10.00372800 5.52371040 6.38979210 11.59278080 5.00780355 7.38477390 10.89873760 2.09040915 7.55559780 7.50812220 4.90382910 8.66241930 7.58941460 3.51622620 6.90786840 7.63083260 3.24578505 3.01019130 9.27507720 2.41530270 3.33732630 8.79523540 4.09951725 4.47672780 8.35313860 2.81297160 4.92901080 11.72327940 1.37154195 2.84027250 11.71780100 4.23030915 11.00825190 11.22053460 3.81571050 10.48117890 11.99610860 6.07852260 13.90940460 8.47826360 5.95865325 13.25231490 9.17881840 3.71902125 10.00518900 7.49430260 6.42308265 12.13248150 7.79092920 7.61658210 9.12242250 9.55942780 8.14220220 10.54818630 9.84162880 8.96787720 14.53759680 11.41947920 4.57432320 14.01921720 11.56743460 6.15957615 19.53119520 12.77316380 8.63748255 20.67740220 12.37123960 7.35345825 18.76689240 12.47687320 4.85208840 16.75819020 11.39295600 8.65024680 16.10105700 10.84560760 7.08998250 16.32242460 12.58499420 7.39927980 18.13187790 16.49403100 7.09907550 18.21553920 15.59740500 8.63555580 17.19191340 15.00327900 7.31382720 19.69487040 15.00700820 4.64222715 21.02006130 16.00474100 7.77298875 19.72381710 8.31254800 5.31826860 20.55539430 8.00676120 7.59371640 16.17868410 5.75006500 6.20718795 17.18710050 7.24495560 4.51969635 16.15973880 8.28596160 8.73579585 16.76518470 5.91011740 8.81557185 18.52911030 8.65533060 10.16799105 19.14980250 7.09392040 10.14323505 19.21635330 5.35174440 4.48726320 18.76295430 4.37462960 5.76590565 -------------------------------------------------------------------------------------------------------- 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 563022. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7990. 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 2396 Maximum index for augmentation-charges 1427 (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) : 0.1447788E+04 (-0.4419218E+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 = 13990.83728307 -Hartree energ DENC = -19509.59769778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76296441 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00894408 eigenvalues EBANDS = -1103.07385845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.78758750 eV energy without entropy = 1447.77864342 energy(sigma->0) = 1447.78460614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223462E+04 (-0.1146756E+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 = 13990.83728307 -Hartree energ DENC = -19509.59769778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76296441 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05619068 eigenvalues EBANDS = -2326.58347111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.32522144 eV energy without entropy = 224.26903076 energy(sigma->0) = 224.30649121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871886E+03 (-0.5840521E+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 = 13990.83728307 -Hartree energ DENC = -19509.59769778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76296441 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03546667 eigenvalues EBANDS = -2913.75134146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.86337292 eV energy without entropy = -362.89883958 energy(sigma->0) = -362.87519514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7056674E+02 (-0.7032996E+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 = 13990.83728307 -Hartree energ DENC = -19509.59769778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76296441 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03920536 eigenvalues EBANDS = -2984.32181548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.43010825 eV energy without entropy = -433.46931361 energy(sigma->0) = -433.44317670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1583911E+01 (-0.1581321E+01) number of electron 184.0000047 magnetization augmentation part 8.2839527 magnetization Broyden mixing: rms(total) = 0.42604E+01 rms(broyden)= 0.42580E+01 rms(prec ) = 0.44205E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -19509.59769778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76296441 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03943434 eigenvalues EBANDS = -2985.90595586 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.01401965 eV energy without entropy = -435.05345399 energy(sigma->0) = -435.02716443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4593611E+02 (-0.1479829E+02) number of electron 184.0000042 magnetization augmentation part 6.3899485 magnetization Broyden mixing: rms(total) = 0.20786E+01 rms(broyden)= 0.20778E+01 rms(prec ) = 0.21169E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 1.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -19938.27894268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.06268605 PAW double counting = 10123.76750421 -9978.27482967 entropy T*S EENTRO = 0.04844621 eigenvalues EBANDS = -2531.48176200 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.07790922 eV energy without entropy = -389.12635543 energy(sigma->0) = -389.09405796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3468176E+01 (-0.1329665E+01) number of electron 184.0000042 magnetization augmentation part 6.0992901 magnetization Broyden mixing: rms(total) = 0.10394E+01 rms(broyden)= 0.10392E+01 rms(prec ) = 0.10646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 1.2898 1.2898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20080.98184251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.26820853 PAW double counting = 15016.21616744 -14871.44344965 entropy T*S EENTRO = 0.03019177 eigenvalues EBANDS = -2392.77799710 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60973287 eV energy without entropy = -385.63992464 energy(sigma->0) = -385.61979679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1474553E+01 (-0.2038849E+00) number of electron 184.0000043 magnetization augmentation part 6.1950799 magnetization Broyden mixing: rms(total) = 0.42873E+00 rms(broyden)= 0.42866E+00 rms(prec ) = 0.44804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4763 2.2778 1.0756 1.0756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20154.48922919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.27381515 PAW double counting = 17246.56611414 -17102.00458858 entropy T*S EENTRO = 0.04305462 eigenvalues EBANDS = -2321.60333466 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13517986 eV energy without entropy = -384.17823448 energy(sigma->0) = -384.14953140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5465513E+00 (-0.1344086E+00) number of electron 184.0000042 magnetization augmentation part 6.1658450 magnetization Broyden mixing: rms(total) = 0.12793E+00 rms(broyden)= 0.12778E+00 rms(prec ) = 0.14717E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3223 2.2885 1.1166 0.9421 0.9421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20237.38893340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47121112 PAW double counting = 18930.53762718 -18786.28434959 entropy T*S EENTRO = 0.02811227 eigenvalues EBANDS = -2242.03128476 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58862851 eV energy without entropy = -383.61674078 energy(sigma->0) = -383.59799927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5208213E-01 (-0.4134737E-01) number of electron 184.0000041 magnetization augmentation part 6.1583373 magnetization Broyden mixing: rms(total) = 0.98750E-01 rms(broyden)= 0.98586E-01 rms(prec ) = 0.11534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2049 2.3095 1.1217 1.0010 0.7962 0.7962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20254.28904451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.89448255 PAW double counting = 18982.88498711 -18838.59782805 entropy T*S EENTRO = 0.02950402 eigenvalues EBANDS = -2225.53763616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53654638 eV energy without entropy = -383.56605040 energy(sigma->0) = -383.54638105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3877961E-01 (-0.9709387E-02) number of electron 184.0000042 magnetization augmentation part 6.1544328 magnetization Broyden mixing: rms(total) = 0.74188E-01 rms(broyden)= 0.74099E-01 rms(prec ) = 0.90848E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2124 2.2405 1.3916 1.1201 1.1201 0.8836 0.5183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20263.56100915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10259608 PAW double counting = 19008.56493039 -18864.25288875 entropy T*S EENTRO = 0.04369534 eigenvalues EBANDS = -2216.47407934 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49776677 eV energy without entropy = -383.54146211 energy(sigma->0) = -383.51233188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.9562318E-02 (-0.9461171E-02) number of electron 184.0000043 magnetization augmentation part 6.1566828 magnetization Broyden mixing: rms(total) = 0.97487E-01 rms(broyden)= 0.97250E-01 rms(prec ) = 0.11049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1471 2.0090 2.0090 1.0660 1.0660 0.7469 0.7469 0.3858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20280.40375263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36893922 PAW double counting = 18993.56280390 -18849.18778146 entropy T*S EENTRO = 0.04347115 eigenvalues EBANDS = -2199.95087328 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48820445 eV energy without entropy = -383.53167560 energy(sigma->0) = -383.50269484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2171353E-01 (-0.1436443E-01) number of electron 184.0000041 magnetization augmentation part 6.1532362 magnetization Broyden mixing: rms(total) = 0.61809E-01 rms(broyden)= 0.61526E-01 rms(prec ) = 0.74585E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1271 2.1711 2.1711 1.0651 1.0651 0.8547 0.8547 0.4175 0.4175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20288.56880395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51512425 PAW double counting = 18983.73260830 -18839.33853299 entropy T*S EENTRO = 0.04644288 eigenvalues EBANDS = -2191.93231808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46649092 eV energy without entropy = -383.51293380 energy(sigma->0) = -383.48197188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1068949E-01 (-0.4763300E-02) number of electron 184.0000042 magnetization augmentation part 6.1505426 magnetization Broyden mixing: rms(total) = 0.30447E-01 rms(broyden)= 0.30256E-01 rms(prec ) = 0.41439E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2250 2.6455 2.6455 1.1071 1.1071 0.9384 0.8921 0.8921 0.3987 0.3987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20299.87976488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70245487 PAW double counting = 18974.99748931 -18830.57937528 entropy T*S EENTRO = 0.04523240 eigenvalues EBANDS = -2180.82082653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45580143 eV energy without entropy = -383.50103384 energy(sigma->0) = -383.47087890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2151244E-02 (-0.1379948E-02) number of electron 184.0000042 magnetization augmentation part 6.1485912 magnetization Broyden mixing: rms(total) = 0.27080E-01 rms(broyden)= 0.27026E-01 rms(prec ) = 0.33754E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2144 2.8712 2.6289 1.1361 1.1361 1.0914 0.9076 0.9076 0.6439 0.4105 0.4105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20317.96548434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96310977 PAW double counting = 18951.29566552 -18806.84246649 entropy T*S EENTRO = 0.04768810 eigenvalues EBANDS = -2163.03115141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45365019 eV energy without entropy = -383.50133829 energy(sigma->0) = -383.46954622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5263600E-02 (-0.8090767E-03) number of electron 184.0000042 magnetization augmentation part 6.1479629 magnetization Broyden mixing: rms(total) = 0.28613E-01 rms(broyden)= 0.28552E-01 rms(prec ) = 0.34020E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1821 3.1392 2.5741 1.1583 1.1583 1.0320 0.9194 0.9194 0.7405 0.5159 0.4230 0.4230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20324.58733025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03222504 PAW double counting = 18941.65998764 -18797.20217248 entropy T*S EENTRO = 0.05027400 eigenvalues EBANDS = -2156.49088640 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45891379 eV energy without entropy = -383.50918779 energy(sigma->0) = -383.47567179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4368373E-02 (-0.2985598E-03) number of electron 184.0000042 magnetization augmentation part 6.1472474 magnetization Broyden mixing: rms(total) = 0.17586E-01 rms(broyden)= 0.17497E-01 rms(prec ) = 0.22073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2390 3.4700 2.5737 1.3560 1.3560 0.9588 0.9588 1.0729 0.9061 0.9061 0.4199 0.4199 0.4702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20329.42010695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06877908 PAW double counting = 18930.76113572 -18786.29903949 entropy T*S EENTRO = 0.05090684 eigenvalues EBANDS = -2151.70394603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46328216 eV energy without entropy = -383.51418900 energy(sigma->0) = -383.48025111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1227536E-01 (-0.9048678E-03) number of electron 184.0000042 magnetization augmentation part 6.1464069 magnetization Broyden mixing: rms(total) = 0.28947E-01 rms(broyden)= 0.28874E-01 rms(prec ) = 0.31769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1719 3.6227 2.5207 1.3487 1.3487 0.9703 0.9703 0.9812 0.8331 0.8331 0.4245 0.4245 0.4787 0.4787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20336.89724547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11705775 PAW double counting = 18920.65250770 -18776.18889829 entropy T*S EENTRO = 0.04936151 eigenvalues EBANDS = -2144.28732939 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47555753 eV energy without entropy = -383.52491904 energy(sigma->0) = -383.49201136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4961668E-03 (-0.1561636E-03) number of electron 184.0000042 magnetization augmentation part 6.1470625 magnetization Broyden mixing: rms(total) = 0.15129E-01 rms(broyden)= 0.15114E-01 rms(prec ) = 0.17320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2009 3.7379 2.5159 1.5285 1.5285 0.9380 0.9380 1.0743 1.0743 0.9043 0.9043 0.4164 0.4164 0.4180 0.4180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20337.66727323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12355607 PAW double counting = 18920.51278187 -18776.04723874 entropy T*S EENTRO = 0.05008821 eigenvalues EBANDS = -2143.52596420 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47506136 eV energy without entropy = -383.52514956 energy(sigma->0) = -383.49175743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6865001E-02 (-0.1577988E-03) number of electron 184.0000042 magnetization augmentation part 6.1469705 magnetization Broyden mixing: rms(total) = 0.12118E-01 rms(broyden)= 0.12076E-01 rms(prec ) = 0.14104E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2805 4.6907 2.5345 2.1518 1.1465 1.1465 1.2657 1.0330 1.0330 0.8118 0.8118 0.8590 0.4219 0.4219 0.4400 0.4400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20340.63887625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13649060 PAW double counting = 18924.11668057 -18779.65176001 entropy T*S EENTRO = 0.05034555 eigenvalues EBANDS = -2140.57379548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48192636 eV energy without entropy = -383.53227191 energy(sigma->0) = -383.49870821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6481405E-02 (-0.1294454E-03) number of electron 184.0000042 magnetization augmentation part 6.1464767 magnetization Broyden mixing: rms(total) = 0.11239E-01 rms(broyden)= 0.11199E-01 rms(prec ) = 0.12752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 5.1718 2.5370 2.2905 1.2521 1.2521 1.1254 1.0545 1.0545 0.9028 0.9028 0.6605 0.6605 0.4254 0.4254 0.4546 0.4546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20344.16725655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15138117 PAW double counting = 18921.52733749 -18777.06078330 entropy T*S EENTRO = 0.04957185 eigenvalues EBANDS = -2137.06764709 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48840776 eV energy without entropy = -383.53797961 energy(sigma->0) = -383.50493171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3879277E-02 (-0.4194035E-04) number of electron 184.0000042 magnetization augmentation part 6.1466223 magnetization Broyden mixing: rms(total) = 0.49403E-02 rms(broyden)= 0.49283E-02 rms(prec ) = 0.58172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3528 5.7366 2.6846 2.5354 1.3081 1.3081 1.2891 1.0854 1.0854 0.9951 0.9951 0.8087 0.7042 0.7042 0.4253 0.4253 0.4538 0.4538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20345.47376121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15307460 PAW double counting = 18923.18397650 -18778.71629788 entropy T*S EENTRO = 0.05007527 eigenvalues EBANDS = -2135.76834298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49228704 eV energy without entropy = -383.54236231 energy(sigma->0) = -383.50897880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5234687E-02 (-0.3514581E-04) number of electron 184.0000042 magnetization augmentation part 6.1467230 magnetization Broyden mixing: rms(total) = 0.49323E-02 rms(broyden)= 0.49098E-02 rms(prec ) = 0.55138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4084 6.6148 3.0318 2.4629 1.4753 1.4753 1.2418 1.2418 1.0519 1.0519 0.9246 0.9246 0.8135 0.6443 0.6443 0.4250 0.4250 0.4515 0.4515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20346.68737881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15016478 PAW double counting = 18926.09785592 -18781.62954406 entropy T*S EENTRO = 0.04994667 eigenvalues EBANDS = -2134.55755490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49752173 eV energy without entropy = -383.54746840 energy(sigma->0) = -383.51417062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3309337E-02 (-0.2975862E-04) number of electron 184.0000042 magnetization augmentation part 6.1467917 magnetization Broyden mixing: rms(total) = 0.56979E-02 rms(broyden)= 0.56904E-02 rms(prec ) = 0.62992E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4329 6.9202 3.1617 2.3867 1.7876 1.7876 1.1142 1.1142 1.0249 1.0249 1.1167 0.9617 0.9617 0.7200 0.7200 0.6709 0.4251 0.4251 0.4509 0.4509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20347.34847245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14618811 PAW double counting = 18927.13498370 -18782.66586325 entropy T*S EENTRO = 0.05029036 eigenvalues EBANDS = -2133.89694620 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50083107 eV energy without entropy = -383.55112143 energy(sigma->0) = -383.51759452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.1515522E-02 (-0.1452926E-04) number of electron 184.0000042 magnetization augmentation part 6.1466887 magnetization Broyden mixing: rms(total) = 0.19594E-02 rms(broyden)= 0.19416E-02 rms(prec ) = 0.22130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4610 7.2338 3.5842 2.3071 1.9773 1.9773 1.0878 1.0878 1.1337 1.1337 1.0383 0.9014 0.9014 0.7790 0.7790 0.7721 0.7721 0.4251 0.4251 0.4513 0.4513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20347.57004278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14357738 PAW double counting = 18926.06633510 -18781.59730305 entropy T*S EENTRO = 0.05021276 eigenvalues EBANDS = -2133.67411466 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50234659 eV energy without entropy = -383.55255934 energy(sigma->0) = -383.51908417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1466962E-02 (-0.7581978E-05) number of electron 184.0000042 magnetization augmentation part 6.1465425 magnetization Broyden mixing: rms(total) = 0.14333E-02 rms(broyden)= 0.14281E-02 rms(prec ) = 0.16302E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 7.6012 3.6910 2.2650 1.9329 1.9329 1.5156 1.0241 1.0241 1.1283 1.1283 0.9202 0.9202 0.9141 0.9141 0.7429 0.7429 0.7072 0.4251 0.4251 0.4512 0.4512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20347.70533430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14091852 PAW double counting = 18926.26147392 -18781.79279821 entropy T*S EENTRO = 0.05021393 eigenvalues EBANDS = -2133.53727606 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50381355 eV energy without entropy = -383.55402748 energy(sigma->0) = -383.52055153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5149299E-03 (-0.3068011E-05) number of electron 184.0000042 magnetization augmentation part 6.1464895 magnetization Broyden mixing: rms(total) = 0.16628E-02 rms(broyden)= 0.16580E-02 rms(prec ) = 0.18431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5036 7.7845 3.8626 2.4402 2.4402 1.8249 1.8249 1.0695 1.0695 1.1183 1.1183 0.9900 0.9900 0.9135 0.9135 0.8444 0.7189 0.7189 0.6837 0.4251 0.4251 0.4511 0.4511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20347.81070555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14058962 PAW double counting = 18926.28120067 -18781.81241957 entropy T*S EENTRO = 0.05011121 eigenvalues EBANDS = -2133.43209352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50432848 eV energy without entropy = -383.55443969 energy(sigma->0) = -383.52103222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4986338E-03 (-0.2261165E-05) number of electron 184.0000042 magnetization augmentation part 6.1465419 magnetization Broyden mixing: rms(total) = 0.79869E-03 rms(broyden)= 0.79780E-03 rms(prec ) = 0.89571E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5803 8.1939 4.8012 2.6225 2.6225 1.8653 1.8653 1.0727 1.0727 1.2592 1.2592 1.1440 1.0796 0.9266 0.9266 0.8805 0.8805 0.7228 0.7228 0.6767 0.4251 0.4251 0.4511 0.4511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20347.82917385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13913689 PAW double counting = 18926.36048384 -18781.89147097 entropy T*S EENTRO = 0.05015942 eigenvalues EBANDS = -2133.41295110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50482711 eV energy without entropy = -383.55498653 energy(sigma->0) = -383.52154692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.4133391E-03 (-0.2282162E-05) number of electron 184.0000042 magnetization augmentation part 6.1465587 magnetization Broyden mixing: rms(total) = 0.38208E-03 rms(broyden)= 0.37718E-03 rms(prec ) = 0.43460E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5793 8.3468 5.2760 2.7160 2.4961 1.8860 1.8860 1.2994 1.2994 1.0854 1.0854 1.0876 1.0876 0.9317 0.9317 0.9004 0.9004 0.7231 0.7231 0.8083 0.6811 0.4251 0.4251 0.4511 0.4511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20347.87196095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13861658 PAW double counting = 18926.45622468 -18781.98740422 entropy T*S EENTRO = 0.05014901 eigenvalues EBANDS = -2133.36985422 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50524045 eV energy without entropy = -383.55538947 energy(sigma->0) = -383.52195679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5340965E-04 (-0.2019595E-06) number of electron 184.0000042 magnetization augmentation part 6.1465447 magnetization Broyden mixing: rms(total) = 0.29015E-03 rms(broyden)= 0.29007E-03 rms(prec ) = 0.33737E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5666 8.3926 5.3079 2.6706 2.6706 1.9531 1.9531 1.0986 1.0986 1.1645 1.1645 1.0997 1.0997 1.0798 0.9462 0.9462 0.9448 0.9448 0.7254 0.7254 0.7479 0.6794 0.4251 0.4251 0.4511 0.4511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20347.88204131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13868755 PAW double counting = 18926.59411915 -18782.12536155 entropy T*S EENTRO = 0.05014894 eigenvalues EBANDS = -2133.35983530 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50529386 eV energy without entropy = -383.55544280 energy(sigma->0) = -383.52201017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5827339E-04 (-0.1187523E-06) number of electron 184.0000042 magnetization augmentation part 6.1465439 magnetization Broyden mixing: rms(total) = 0.19433E-03 rms(broyden)= 0.19407E-03 rms(prec ) = 0.22989E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6292 8.6033 5.7448 3.1529 2.6000 2.2332 1.8570 1.8570 1.2941 1.2941 1.0915 1.0915 1.1081 1.1081 0.9224 0.9224 0.9378 0.9378 0.8641 0.8641 0.7244 0.7244 0.6748 0.4251 0.4251 0.4511 0.4511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20347.89086191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13862502 PAW double counting = 18926.44208337 -18781.97329856 entropy T*S EENTRO = 0.05014126 eigenvalues EBANDS = -2133.35102998 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50535214 eV energy without entropy = -383.55549340 energy(sigma->0) = -383.52206589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7483945E-04 (-0.2356217E-06) number of electron 184.0000042 magnetization augmentation part 6.1465354 magnetization Broyden mixing: rms(total) = 0.19257E-03 rms(broyden)= 0.19177E-03 rms(prec ) = 0.21750E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6529 8.7398 6.0489 3.5613 2.5949 2.4003 2.0265 2.0265 1.0989 1.0989 1.1838 1.1838 1.0366 1.0366 1.1350 0.9253 0.9253 0.9900 0.9900 0.9819 0.7236 0.7236 0.7617 0.6815 0.4251 0.4251 0.4511 0.4511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20347.90949077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13878095 PAW double counting = 18926.36480545 -18781.89606152 entropy T*S EENTRO = 0.05012524 eigenvalues EBANDS = -2133.33257499 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50542698 eV energy without entropy = -383.55555222 energy(sigma->0) = -383.52213539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1971086E-04 (-0.8427310E-07) number of electron 184.0000042 magnetization augmentation part 6.1465314 magnetization Broyden mixing: rms(total) = 0.15354E-03 rms(broyden)= 0.15340E-03 rms(prec ) = 0.16970E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6705 8.7923 6.2527 3.8829 2.6631 2.4213 2.0877 2.0877 1.3305 1.3305 1.0943 1.0943 1.2584 1.1336 1.1336 0.9213 0.9213 0.9582 0.9582 0.7236 0.7236 0.8747 0.8747 0.8229 0.6793 0.4251 0.4251 0.4511 0.4511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20347.91239489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13880618 PAW double counting = 18926.37545607 -18781.90672239 entropy T*S EENTRO = 0.05013019 eigenvalues EBANDS = -2133.32971050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50544669 eV energy without entropy = -383.55557687 energy(sigma->0) = -383.52215675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1307035E-04 (-0.5810700E-07) number of electron 184.0000042 magnetization augmentation part 6.1465327 magnetization Broyden mixing: rms(total) = 0.67087E-04 rms(broyden)= 0.66810E-04 rms(prec ) = 0.72412E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6810 8.8462 6.7035 4.2721 2.6951 2.4273 1.9335 1.9335 1.4111 1.4111 1.2587 1.2587 1.0912 1.0912 1.0177 1.0177 0.9250 0.9250 1.0205 1.0205 0.7237 0.7237 0.8919 0.8919 0.8260 0.6793 0.4251 0.4251 0.4511 0.4511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20347.91425771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13878881 PAW double counting = 18926.40970329 -18781.94094343 entropy T*S EENTRO = 0.05013844 eigenvalues EBANDS = -2133.32787782 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50545976 eV energy without entropy = -383.55559820 energy(sigma->0) = -383.52217257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4218980E-05 (-0.2754304E-07) number of electron 184.0000042 magnetization augmentation part 6.1465327 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.83728307 -Hartree energ DENC = -20347.91442852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13875952 PAW double counting = 18926.40960764 -18781.94083119 entropy T*S EENTRO = 0.05014071 eigenvalues EBANDS = -2133.32770080 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50546398 eV energy without entropy = -383.55560469 energy(sigma->0) = -383.52217755 -------------------------------------------------------------------------------------------------------- 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 -57.5976 2 -57.4299 3 -57.9739 4 -57.6500 5 -57.5652 6 -58.0242 7 -93.0804 8 -93.5312 9 -93.0519 10 -92.7898 11 -92.7761 12 -93.1763 13 -93.5763 14 -93.1392 15 -92.8195 16 -92.7782 17 -79.3811 18 -79.7142 19 -80.4361 20 -80.2541 21 -79.4970 22 -79.8201 23 -80.4925 24 -80.3015 25 -71.9788 26 -72.2285 27 -72.2556 28 -71.9400 29 -72.1762 30 -72.3259 31 -41.7145 32 -41.6211 33 -43.4218 34 -41.2254 35 -41.1816 36 -41.2862 37 -41.7694 38 -41.8042 39 -41.7402 40 -44.7657 41 -44.6991 42 -39.7584 43 -39.7406 44 -39.6988 45 -39.7746 46 -39.7173 47 -39.8108 48 -42.9172 49 -42.9463 50 -42.9273 51 -42.9606 52 -41.7701 53 -41.6799 54 -43.5298 55 -41.3748 56 -41.3150 57 -41.4588 58 -41.8181 59 -41.8490 60 -41.7976 61 -44.8174 62 -44.7348 63 -39.9050 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5040.59885 3707.11454 5243.11114 608.74752 -451.82067 1365.13831 Hartree 7032.66421 5837.90338 7477.34772 509.08281 -379.67655 1320.01526 E(xc) -723.79499 -724.02496 -723.83830 0.28139 -0.30094 -0.10450 Local -14065.22218-11534.35646-14687.26510 -1109.54496 809.77743 -2687.03849 n-local -65.14865 -62.85829 -64.51675 -0.04143 -0.14255 -1.20733 augment 10.96567 10.20997 10.06635 -0.36772 1.46124 -0.05159 Kinetic 2745.92140 2741.81250 2721.33565 -7.74161 20.58113 3.38367 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2529357 -11.4365912 -10.9965460 0.4160083 -0.1209240 0.1353312 in kB -2.0032443 -2.0359386 -1.9576019 0.0740577 -0.0215268 0.0240916 external PRESSURE = -1.9989282 kB Pullay 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0.210E-03 0.399E-04 -.746E+02 0.563E+02 -.451E+02 0.797E+02 -.600E+02 0.465E+02 -.548E+01 0.396E+01 -.151E+01 0.172E-03 -.968E-04 0.253E-04 -.699E+02 0.112E+02 0.647E+02 0.751E+02 -.963E+01 -.695E+02 -.517E+01 -.157E+01 0.479E+01 -.143E-04 -.150E-05 0.191E-04 -.346E+02 0.832E+02 -.333E+02 0.367E+02 -.888E+02 0.378E+02 -.196E+01 0.546E+01 -.438E+01 -.845E-05 0.226E-04 -.266E-04 ----------------------------------------------------------------------------------------------- 0.388E+02 -.591E+02 -.321E+02 0.597E-12 0.156E-12 -.234E-12 -.388E+02 0.590E+02 0.321E+02 0.626E-03 0.205E-02 -.271E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15360 10.57591 4.64669 -0.001261 -0.002737 -0.003518 7.71107 7.97047 3.91759 -0.009757 -0.006040 0.001193 3.80475 9.14956 3.16720 -0.004202 0.002639 -0.000260 19.65450 12.74411 7.54134 0.009408 -0.008035 0.000478 16.75794 11.58822 7.56747 0.018664 -0.014180 0.007383 18.15410 15.48610 7.54146 0.003331 0.000987 -0.003056 7.76966 9.83389 4.02073 0.058847 0.005598 0.032624 4.75116 10.74389 3.43346 -0.005841 0.000559 -0.005899 10.51550 10.82012 5.16298 0.031205 -0.013242 -0.004487 13.18953 9.52653 5.16951 0.004878 0.011715 0.016615 10.94869 8.47714 7.02981 -0.008684 0.003617 -0.026093 18.46964 11.46552 6.82728 -0.016711 0.040250 -0.015879 19.58132 14.47676 6.86967 -0.027786 -0.008695 -0.030490 19.37946 8.41450 6.77171 0.015963 -0.020835 -0.032973 17.43402 6.38609 5.71343 -0.027516 -0.014423 -0.052984 17.27953 7.30187 8.63618 -0.144395 -0.097612 -0.098653 8.14811 10.49107 2.55174 -0.013032 0.004423 -0.015842 8.97329 10.23963 5.08399 -0.078143 -0.020359 -0.035834 5.48334 11.25766 2.01674 0.012562 -0.007884 0.021617 3.69190 11.96641 3.84103 0.015098 0.002659 -0.003122 18.39176 11.63287 5.18223 0.003103 0.007741 0.016813 19.06409 9.97253 7.18825 0.005973 -0.019896 0.010370 19.45216 14.25987 5.21162 -0.003396 0.001134 0.023282 21.00828 15.30602 7.10053 0.022716 0.041194 0.027227 11.55929 9.56235 5.78742 -0.014625 -0.000426 0.007491 10.07097 9.23011 8.31030 -0.029955 -0.011103 -0.027238 13.84921 11.12090 5.26045 -0.018313 -0.005759 0.051814 18.01998 7.36880 7.04095 0.022336 0.022062 -0.014193 18.32996 7.67775 9.93259 0.605872 0.138851 0.390049 18.47884 5.12703 5.14899 -0.125974 0.164103 -0.046542 5.80491 10.00373 5.52371 0.001437 0.006206 0.004525 6.38979 11.59278 5.00780 -0.001392 0.001905 -0.000218 7.38477 10.89874 2.09041 0.012388 -0.012845 0.009240 7.55560 7.50812 4.90383 -0.004987 0.003218 0.002841 8.66242 7.58941 3.51623 0.001461 -0.000597 -0.002695 6.90787 7.63083 3.24579 0.000853 -0.003689 0.000970 3.01019 9.27508 2.41530 0.004098 -0.000386 0.004653 3.33733 8.79524 4.09952 -0.002654 -0.000083 -0.002648 4.47673 8.35314 2.81297 -0.004204 0.000186 0.001350 4.92901 11.72328 1.37154 -0.019133 0.013257 -0.017751 2.84027 11.71780 4.23031 -0.012724 -0.005715 0.006935 11.00825 11.22053 3.81571 0.004727 0.005119 -0.003444 10.48118 11.99611 6.07852 -0.002129 0.012316 0.012784 13.90940 8.47826 5.95865 0.002903 -0.002299 -0.004333 13.25231 9.17882 3.71902 -0.006165 -0.006979 -0.015142 10.00519 7.49430 6.42308 0.004250 0.000780 0.001195 12.13248 7.79093 7.61658 0.007773 0.000548 0.007305 9.12242 9.55943 8.14220 0.014556 -0.011722 -0.001464 10.54819 9.84163 8.96788 0.015080 0.022994 0.025389 14.53760 11.41948 4.57432 0.032573 0.008866 -0.034802 14.01922 11.56743 6.15958 -0.010921 -0.014291 -0.031317 19.53120 12.77316 8.63748 0.006401 0.004925 0.008670 20.67740 12.37124 7.35346 -0.001438 0.003307 -0.001061 18.76689 12.47687 4.85209 -0.010688 -0.013046 0.011043 16.75819 11.39296 8.65025 0.008913 0.001197 0.001802 16.10106 10.84561 7.08998 -0.008087 -0.009709 0.008307 16.32242 12.58499 7.39928 -0.004901 0.012138 -0.002098 18.13188 16.49403 7.09908 -0.000281 0.002500 0.002186 18.21554 15.59741 8.63556 0.002431 0.002679 -0.002832 17.19191 15.00328 7.31383 -0.003029 -0.000629 0.000783 19.69487 15.00701 4.64223 0.002462 0.002484 -0.002753 21.02006 16.00474 7.77299 0.000672 -0.021061 -0.023005 19.72382 8.31255 5.31827 0.000413 0.003735 0.029659 20.55539 8.00676 7.59372 -0.002914 0.001675 -0.002491 16.17868 5.75007 6.20719 0.006183 0.000723 -0.003712 17.18710 7.24496 4.51970 0.010961 -0.012857 0.015929 16.15974 8.28596 8.73580 0.005108 -0.008999 -0.019600 16.76518 5.91012 8.81557 0.018937 0.033386 -0.019218 18.52911 8.65533 10.16799 -0.090986 -0.322039 -0.095876 19.14980 7.09392 10.14324 -0.378617 0.242078 -0.112809 19.21635 5.35174 4.48726 0.046766 -0.000349 -0.040423 18.76295 4.37463 5.76591 0.053539 -0.135230 0.094236 ----------------------------------------------------------------------------------- total drift: -0.016968 -0.018642 0.026968 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5054639756 eV energy without entropy= -383.5556046865 energy(sigma->0) = -383.52217755 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.332 1.958 8 0.672 0.958 0.317 1.947 9 0.677 0.962 0.266 1.905 10 0.678 0.984 0.238 1.901 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.673 0.965 0.275 1.913 15 0.679 0.981 0.236 1.895 16 0.680 0.982 0.240 1.902 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.193 0.006 3.173 26 0.964 2.234 0.014 3.212 27 0.964 2.235 0.014 3.213 28 0.975 2.196 0.006 3.177 29 0.961 2.235 0.014 3.209 30 0.965 2.234 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 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 0.148 0.006 0.000 0.154 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 0.152 68 0.152 0.001 0.000 0.152 69 0.159 0.004 0.000 0.163 70 0.158 0.004 0.000 0.162 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.167 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563022. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7990. 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): 717.158 User time (sec): 636.051 System time (sec): 81.108 Elapsed time (sec): 719.242 Maximum memory used (kb): 1304840. Average memory used (kb): N/A Minor page faults: 395337 Major page faults: 0 Voluntary context switches: 13166