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 06:43:37 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 0.206 0.537 0.303- 31 1.08 32 1.12 8 1.85 7 1.85 2 0.255 0.399 0.275- 36 1.10 35 1.11 34 1.13 7 1.85 3 0.124 0.456 0.215- 39 1.12 38 1.12 37 1.14 8 1.87 4 0.658 0.643 0.495- 52 1.09 53 1.15 13 1.84 12 1.86 5 0.566 0.579 0.548- 56 1.19 55 1.23 57 1.24 12 1.91 6 0.603 0.783 0.508- 60 1.10 59 1.13 58 1.13 13 1.93 7 0.258 0.491 0.278- 18 1.70 17 1.81 2 1.85 1 1.85 8 0.157 0.535 0.229- 19 1.64 20 1.69 1 1.85 3 1.87 9 0.356 0.549 0.354- 43 1.32 42 1.32 18 1.70 25 1.73 10 0.437 0.463 0.327- 45 1.35 44 1.40 27 1.69 25 1.79 11 0.375 0.429 0.478- 47 1.50 46 1.50 25 1.81 26 1.82 12 0.618 0.575 0.472- 22 1.69 21 1.84 4 1.86 5 1.91 13 0.649 0.728 0.454- 23 1.70 24 1.76 4 1.84 6 1.93 14 0.650 0.426 0.463- 64 1.52 22 1.64 63 1.66 28 1.71 15 0.591 0.321 0.379- 65 1.60 28 1.64 66 1.64 30 1.73 16 2.59 16 0.570 0.353 0.541- 28 1.67 67 1.69 15 2.59 17 0.266 0.493 0.159- 33 1.19 7 1.81 18 0.308 0.509 0.328- 9 1.70 7 1.70 19 0.175 0.552 0.128- 40 1.09 8 1.64 20 0.126 0.593 0.284- 41 1.03 8 1.69 21 0.591 0.590 0.363- 54 1.16 12 1.84 22 0.650 0.507 0.482- 14 1.64 12 1.69 23 0.647 0.712 0.343- 61 1.02 13 1.70 24 0.693 0.786 0.453- 62 0.93 13 1.76 25 0.392 0.489 0.395- 9 1.73 10 1.79 11 1.81 26 0.332 0.448 0.559- 48 1.00 49 1.18 11 1.82 27 0.460 0.540 0.330- 51 1.04 50 1.16 10 1.69 28 0.608 0.367 0.462- 15 1.64 16 1.67 14 1.71 29 0.633 0.391 0.649- 70 0.75 69 1.13 30 0.600 0.255 0.307- 71 1.02 72 1.28 15 1.73 31 0.196 0.507 0.359- 1 1.08 32 0.220 0.587 0.318- 1 1.12 33 0.254 0.544 0.128- 17 1.19 34 0.248 0.361 0.328- 2 1.13 35 0.285 0.371 0.253- 2 1.11 36 0.229 0.389 0.226- 2 1.10 37 0.101 0.472 0.159- 3 1.14 38 0.105 0.443 0.276- 3 1.12 39 0.146 0.414 0.192- 3 1.12 40 0.154 0.590 0.098- 19 1.09 41 0.095 0.576 0.299- 20 1.03 42 0.372 0.571 0.277- 9 1.32 43 0.351 0.599 0.410- 9 1.32 44 0.461 0.415 0.377- 10 1.40 45 0.439 0.443 0.241- 10 1.35 46 0.346 0.380 0.426- 11 1.50 47 0.414 0.386 0.505- 11 1.50 48 0.304 0.467 0.531- 26 1.00 49 0.341 0.499 0.594- 26 1.18 50 0.493 0.561 0.302- 27 1.16 51 0.455 0.580 0.373- 27 1.04 52 0.658 0.640 0.568- 4 1.09 53 0.696 0.641 0.477- 4 1.15 54 0.618 0.618 0.324- 21 1.16 55 0.552 0.586 0.624- 5 1.23 56 0.558 0.527 0.512- 5 1.19 57 0.543 0.619 0.505- 5 1.24 58 0.602 0.831 0.468- 6 1.13 59 0.604 0.792 0.582- 6 1.13 60 0.570 0.761 0.494- 6 1.10 61 0.659 0.748 0.300- 23 1.02 62 0.697 0.805 0.509- 24 0.93 63 0.657 0.419 0.354- 14 1.66 64 0.691 0.407 0.518- 14 1.52 65 0.541 0.310 0.414- 15 1.60 66 0.575 0.373 0.301- 15 1.64 67 0.532 0.393 0.604- 16 1.69 68 0.570 0.276 0.593- 69 0.607 0.429 0.671- 29 1.13 70 0.634 0.366 0.685- 29 0.75 71 0.629 0.265 0.277- 30 1.02 72 0.611 0.205 0.354- 30 1.28 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) 0.205804560 0.537254820 0.302841420 0.255209460 0.399059570 0.275221990 0.123863950 0.456008920 0.215101850 0.658382680 0.642813220 0.495132840 0.566427990 0.578902010 0.548025990 0.603261210 0.783049060 0.507603620 0.258010260 0.491366830 0.278417190 0.156523170 0.535156940 0.229088580 0.355864890 0.549147320 0.354446270 0.437309230 0.462819140 0.326563180 0.374607360 0.428536160 0.477789490 0.617518940 0.575058710 0.471883350 0.648756490 0.728191590 0.453693760 0.650043040 0.425607650 0.463295120 0.591404120 0.320691290 0.379248760 0.570046910 0.353448570 0.540619860 0.265776120 0.492977190 0.158592770 0.307592740 0.509370960 0.328024320 0.174930220 0.551551810 0.128165840 0.126195210 0.593161840 0.284310810 0.590796220 0.590348570 0.363351610 0.649943540 0.506553550 0.481990960 0.647450600 0.711723760 0.342559110 0.693294430 0.785685010 0.453415270 0.391714730 0.488764600 0.394752370 0.331698280 0.448201480 0.559080850 0.459568660 0.540382260 0.329821670 0.608338060 0.367352480 0.462397290 0.633149800 0.391451520 0.649375000 0.599599590 0.254752470 0.306726420 0.195900250 0.506961610 0.359228250 0.220468980 0.587496780 0.317753100 0.253857210 0.544463830 0.127584550 0.248012380 0.360644370 0.328470150 0.285381570 0.371393490 0.252884160 0.228981930 0.388789230 0.225997570 0.100589290 0.472196870 0.158744770 0.104602410 0.442584950 0.276438710 0.146010270 0.414485890 0.192334320 0.154351370 0.590317720 0.097732480 0.094929370 0.575664870 0.299109050 0.371583470 0.570780010 0.277447220 0.351320270 0.599475640 0.410442950 0.460702840 0.415032300 0.376553630 0.439380150 0.442725380 0.240942010 0.345920040 0.380498910 0.426266430 0.413669680 0.386438100 0.505446700 0.303907840 0.466705550 0.531425220 0.340739770 0.499488270 0.593846990 0.492978290 0.560896010 0.301778040 0.455493830 0.580424160 0.372849920 0.657611130 0.640033040 0.567644550 0.695636550 0.641287180 0.477291040 0.618469950 0.617795810 0.323939310 0.552108830 0.586286240 0.623927940 0.558188110 0.527356130 0.512471450 0.542963850 0.618820860 0.505088920 0.602459360 0.830895000 0.467705050 0.603924980 0.791693240 0.581783520 0.570308080 0.761058300 0.494097500 0.658803460 0.747834300 0.300284530 0.697449850 0.805180280 0.508755000 0.656861520 0.419019210 0.353951140 0.690750220 0.406518690 0.518002630 0.541451610 0.309769160 0.413827370 0.575342580 0.372516560 0.300838110 0.532086280 0.393443820 0.604264790 0.569777210 0.276187030 0.593256170 0.607291910 0.429243560 0.671082720 0.633617060 0.365582980 0.685467000 0.629219660 0.265420960 0.277127730 0.611492570 0.204505300 0.354189230 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) 0.20580456 0.53725482 0.30284142 0.25520946 0.39905957 0.27522199 0.12386395 0.45600892 0.21510185 0.65838268 0.64281322 0.49513284 0.56642799 0.57890201 0.54802599 0.60326121 0.78304906 0.50760362 0.25801026 0.49136683 0.27841719 0.15652317 0.53515694 0.22908858 0.35586489 0.54914732 0.35444627 0.43730923 0.46281914 0.32656318 0.37460736 0.42853616 0.47778949 0.61751894 0.57505871 0.47188335 0.64875649 0.72819159 0.45369376 0.65004304 0.42560765 0.46329512 0.59140412 0.32069129 0.37924876 0.57004691 0.35344857 0.54061986 0.26577612 0.49297719 0.15859277 0.30759274 0.50937096 0.32802432 0.17493022 0.55155181 0.12816584 0.12619521 0.59316184 0.28431081 0.59079622 0.59034857 0.36335161 0.64994354 0.50655355 0.48199096 0.64745060 0.71172376 0.34255911 0.69329443 0.78568501 0.45341527 0.39171473 0.48876460 0.39475237 0.33169828 0.44820148 0.55908085 0.45956866 0.54038226 0.32982167 0.60833806 0.36735248 0.46239729 0.63314980 0.39145152 0.64937500 0.59959959 0.25475247 0.30672642 0.19590025 0.50696161 0.35922825 0.22046898 0.58749678 0.31775310 0.25385721 0.54446383 0.12758455 0.24801238 0.36064437 0.32847015 0.28538157 0.37139349 0.25288416 0.22898193 0.38878923 0.22599757 0.10058929 0.47219687 0.15874477 0.10460241 0.44258495 0.27643871 0.14601027 0.41448589 0.19233432 0.15435137 0.59031772 0.09773248 0.09492937 0.57566487 0.29910905 0.37158347 0.57078001 0.27744722 0.35132027 0.59947564 0.41044295 0.46070284 0.41503230 0.37655363 0.43938015 0.44272538 0.24094201 0.34592004 0.38049891 0.42626643 0.41366968 0.38643810 0.50544670 0.30390784 0.46670555 0.53142522 0.34073977 0.49948827 0.59384699 0.49297829 0.56089601 0.30177804 0.45549383 0.58042416 0.37284992 0.65761113 0.64003304 0.56764455 0.69563655 0.64128718 0.47729104 0.61846995 0.61779581 0.32393931 0.55210883 0.58628624 0.62392794 0.55818811 0.52735613 0.51247145 0.54296385 0.61882086 0.50508892 0.60245936 0.83089500 0.46770505 0.60392498 0.79169324 0.58178352 0.57030808 0.76105830 0.49409750 0.65880346 0.74783430 0.30028453 0.69744985 0.80518028 0.50875500 0.65686152 0.41901921 0.35395114 0.69075022 0.40651869 0.51800263 0.54145161 0.30976916 0.41382737 0.57534258 0.37251656 0.30083811 0.53208628 0.39344382 0.60426479 0.56977721 0.27618703 0.59325617 0.60729191 0.42924356 0.67108272 0.63361706 0.36558298 0.68546700 0.62921966 0.26542096 0.27712773 0.61149257 0.20450530 0.35418923 position of ions in cartesian coordinates (Angst): 6.17413680 10.74509640 4.54262130 7.65628380 7.98119140 4.12832985 3.71591850 9.12017840 3.22652775 19.75148040 12.85626440 7.42699260 16.99283970 11.57804020 8.22038985 18.09783630 15.66098120 7.61405430 7.74030780 9.82733660 4.17625785 4.69569510 10.70313880 3.43632870 10.67594670 10.98294640 5.31669405 13.11927690 9.25638280 4.89844770 11.23822080 8.57072320 7.16684235 18.52556820 11.50117420 7.07825025 19.46269470 14.56383180 6.80540640 19.50129120 8.51215300 6.94942680 17.74212360 6.41382580 5.68873140 17.10140730 7.06897140 8.10929790 7.97328360 9.85954380 2.37889155 9.22778220 10.18741920 4.92036480 5.24790660 11.03103620 1.92248760 3.78585630 11.86323680 4.26466215 17.72388660 11.80697140 5.45027415 19.49830620 10.13107100 7.22986440 19.42351800 14.23447520 5.13838665 20.79883290 15.71370020 6.80122905 11.75144190 9.77529200 5.92128555 9.95094840 8.96402960 8.38621275 13.78705980 10.80764520 4.94732505 18.25014180 7.34704960 6.93595935 18.99449400 7.82903040 9.74062500 17.98798770 5.09504940 4.60089630 5.87700750 10.13923220 5.38842375 6.61406940 11.74993560 4.76629650 7.61571630 10.88927660 1.91376825 7.44037140 7.21288740 4.92705225 8.56144710 7.42786980 3.79326240 6.86945790 7.77578460 3.38996355 3.01767870 9.44393740 2.38117155 3.13807230 8.85169900 4.14658065 4.38030810 8.28971780 2.88501480 4.63054110 11.80635440 1.46598720 2.84788110 11.51329740 4.48663575 11.14750410 11.41560020 4.16170830 10.53960810 11.98951280 6.15664425 13.82108520 8.30064600 5.64830445 13.18140450 8.85450760 3.61413015 10.37760120 7.60997820 6.39399645 12.41009040 7.72876200 7.58170050 9.11723520 9.33411100 7.97137830 10.22219310 9.98976540 8.90770485 14.78934870 11.21792020 4.52667060 13.66481490 11.60848320 5.59274880 19.72833390 12.80066080 8.51466825 20.86909650 12.82574360 7.15936560 18.55409850 12.35591620 4.85908965 16.56326490 11.72572480 9.35891910 16.74564330 10.54712260 7.68707175 16.28891550 12.37641720 7.57633380 18.07378080 16.61790000 7.01557575 18.11774940 15.83386480 8.72675280 17.10924240 15.22116600 7.41146250 19.76410380 14.95668600 4.50426795 20.92349550 16.10360560 7.63132500 19.70584560 8.38038420 5.30926710 20.72250660 8.13037380 7.77003945 16.24354830 6.19538320 6.20741055 17.26027740 7.45033120 4.51257165 15.96258840 7.86887640 9.06397185 17.09331630 5.52374060 8.89884255 18.21875730 8.58487120 10.06624080 19.00851180 7.31165960 10.28200500 18.87658980 5.30841920 4.15691595 18.34477710 4.09010600 5.31283845 -------------------------------------------------------------------------------------------------------- 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 563013. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7981. 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 2385 Maximum index for augmentation-charges 1431 (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 : 312 total energy-change (2. order) : 0.1541618E+04 (-0.4247423E+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 = 13477.37520081 -Hartree energ DENC = -19057.44236423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.94927056 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05733106 eigenvalues EBANDS = -944.17134959 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1541.61804079 eV energy without entropy = 1541.56070973 energy(sigma->0) = 1541.59893044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1260344E+04 (-0.1180868E+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 = 13477.37520081 -Hartree energ DENC = -19057.44236423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.94927056 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.07504465 eigenvalues EBANDS = -2204.38299837 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 281.27401630 eV energy without entropy = 281.34906095 energy(sigma->0) = 281.29903119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.6219844E+03 (-0.6137960E+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 = 13477.37520081 -Hartree energ DENC = -19057.44236423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.94927056 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02378158 eigenvalues EBANDS = -2826.46626130 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -340.71042040 eV energy without entropy = -340.73420197 energy(sigma->0) = -340.71834759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7315712E+02 (-0.7273572E+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 = 13477.37520081 -Hartree energ DENC = -19057.44236423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.94927056 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01160305 eigenvalues EBANDS = -2899.61120171 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.86753934 eV energy without entropy = -413.87914239 energy(sigma->0) = -413.87140702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1799027E+01 (-0.1794174E+01) number of electron 184.0000102 magnetization augmentation part 8.0316509 magnetization Broyden mixing: rms(total) = 0.41767E+01 rms(broyden)= 0.41742E+01 rms(prec ) = 0.43458E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19057.44236423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.94927056 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01160368 eigenvalues EBANDS = -2901.41022982 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66656682 eV energy without entropy = -415.67817050 energy(sigma->0) = -415.67043472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4593628E+02 (-0.1503303E+02) number of electron 184.0000082 magnetization augmentation part 5.9122290 magnetization Broyden mixing: rms(total) = 0.20582E+01 rms(broyden)= 0.20571E+01 rms(prec ) = 0.20938E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0630 1.0630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19473.99044456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.53026917 PAW double counting = 9737.73251227 -9591.76752865 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2458.86359602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.73028556 eV energy without entropy = -369.74188138 energy(sigma->0) = -369.73415084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2993606E+01 (-0.1140676E+01) number of electron 184.0000082 magnetization augmentation part 5.7526713 magnetization Broyden mixing: rms(total) = 0.10600E+01 rms(broyden)= 0.10598E+01 rms(prec ) = 0.10861E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2493 1.2493 1.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19576.93787830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.42340319 PAW double counting = 13753.72662570 -13607.97221153 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2358.60512093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.73667966 eV energy without entropy = -366.74827547 energy(sigma->0) = -366.74054493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1555783E+01 (-0.2360844E+00) number of electron 184.0000083 magnetization augmentation part 5.8283646 magnetization Broyden mixing: rms(total) = 0.41191E+00 rms(broyden)= 0.41186E+00 rms(prec ) = 0.43098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4432 2.2313 1.0491 1.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19652.19661142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.62897861 PAW double counting = 15927.24360189 -15781.67617675 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2285.80919124 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.18089670 eV energy without entropy = -365.19249252 energy(sigma->0) = -365.18476197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5293646E+00 (-0.6874045E-01) number of electron 184.0000082 magnetization augmentation part 5.7755121 magnetization Broyden mixing: rms(total) = 0.10917E+00 rms(broyden)= 0.10906E+00 rms(prec ) = 0.12699E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3746 2.2524 0.9718 0.9718 1.3024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19729.85487286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.54388418 PAW double counting = 17384.00171524 -17238.64769551 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2211.32306534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.65153207 eV energy without entropy = -364.66312788 energy(sigma->0) = -364.65539734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5546524E-01 (-0.1209039E-01) number of electron 184.0000082 magnetization augmentation part 5.7762136 magnetization Broyden mixing: rms(total) = 0.69285E-01 rms(broyden)= 0.69249E-01 rms(prec ) = 0.85459E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3358 2.2014 1.6310 1.0246 1.0246 0.7973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19749.20119190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.99228522 PAW double counting = 17433.26393535 -17287.84910386 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -2192.43049393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.59606683 eV energy without entropy = -364.60766272 energy(sigma->0) = -364.59993213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2818207E-01 (-0.2316883E-02) number of electron 184.0000082 magnetization augmentation part 5.7754150 magnetization Broyden mixing: rms(total) = 0.41521E-01 rms(broyden)= 0.41515E-01 rms(prec ) = 0.57293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4272 2.3345 2.3345 1.0615 1.0615 0.8854 0.8854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19765.11399503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.29792018 PAW double counting = 17430.79112347 -17285.31682725 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -2176.85460839 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.56788476 eV energy without entropy = -364.57948061 energy(sigma->0) = -364.57175005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1831954E-01 (-0.1651806E-02) number of electron 184.0000082 magnetization augmentation part 5.7732319 magnetization Broyden mixing: rms(total) = 0.20477E-01 rms(broyden)= 0.20471E-01 rms(prec ) = 0.33891E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4658 2.7545 2.5136 1.0782 1.0782 0.9648 0.9356 0.9356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19786.13524509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.66926128 PAW double counting = 17410.38554765 -17264.85405680 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -2156.24357456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.54956523 eV energy without entropy = -364.56116111 energy(sigma->0) = -364.55343052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1952917E-02 (-0.1194704E-02) number of electron 184.0000082 magnetization augmentation part 5.7702408 magnetization Broyden mixing: rms(total) = 0.14925E-01 rms(broyden)= 0.14920E-01 rms(prec ) = 0.23707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4891 3.0347 2.5290 1.2663 1.2663 1.0161 1.0161 0.8923 0.8923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19801.28853383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.89365223 PAW double counting = 17395.29121419 -17249.73402564 entropy T*S EENTRO = 0.01159599 eigenvalues EBANDS = -2141.34232750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.55151814 eV energy without entropy = -364.56311414 energy(sigma->0) = -364.55538347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1479408E-01 (-0.5254858E-03) number of electron 184.0000082 magnetization augmentation part 5.7697778 magnetization Broyden mixing: rms(total) = 0.96156E-02 rms(broyden)= 0.96103E-02 rms(prec ) = 0.15240E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5962 3.7152 2.5230 2.0327 1.0317 1.0317 1.0977 1.0977 0.9178 0.9178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19812.55736652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.97826764 PAW double counting = 17376.00703220 -17230.43382882 entropy T*S EENTRO = 0.01159617 eigenvalues EBANDS = -2130.18891930 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.56631222 eV energy without entropy = -364.57790839 energy(sigma->0) = -364.57017761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1324293E-01 (-0.3332702E-03) number of electron 184.0000082 magnetization augmentation part 5.7681759 magnetization Broyden mixing: rms(total) = 0.53381E-02 rms(broyden)= 0.53344E-02 rms(prec ) = 0.86070E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7193 5.1572 2.5864 2.3351 1.0929 1.0929 1.1722 1.0010 1.0010 0.8773 0.8773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19821.85789356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.05408353 PAW double counting = 17370.25348481 -17224.67547278 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -2120.98226012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.57955515 eV energy without entropy = -364.59115172 energy(sigma->0) = -364.58342067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9077063E-02 (-0.2059820E-03) number of electron 184.0000082 magnetization augmentation part 5.7680717 magnetization Broyden mixing: rms(total) = 0.41956E-02 rms(broyden)= 0.41924E-02 rms(prec ) = 0.57815E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7124 5.5338 2.4901 2.4901 1.0236 1.0236 1.1852 1.1852 1.0542 1.0542 0.8980 0.8980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19827.23092853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.08094241 PAW double counting = 17366.79781332 -17221.21601135 entropy T*S EENTRO = 0.01159692 eigenvalues EBANDS = -2115.64895139 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.58863222 eV energy without entropy = -364.60022913 energy(sigma->0) = -364.59249785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8504709E-02 (-0.5892901E-04) number of electron 184.0000082 magnetization augmentation part 5.7684646 magnetization Broyden mixing: rms(total) = 0.27544E-02 rms(broyden)= 0.27530E-02 rms(prec ) = 0.38757E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7983 6.2826 2.6398 2.5717 1.9054 1.0386 1.0386 1.1738 1.1738 0.8832 0.8832 0.9944 0.9944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19828.74994197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.07466744 PAW double counting = 17371.22454647 -17225.64240240 entropy T*S EENTRO = 0.01159704 eigenvalues EBANDS = -2114.13250990 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.59713692 eV energy without entropy = -364.60873396 energy(sigma->0) = -364.60100260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7066208E-02 (-0.4473209E-04) number of electron 184.0000082 magnetization augmentation part 5.7682523 magnetization Broyden mixing: rms(total) = 0.17368E-02 rms(broyden)= 0.17362E-02 rms(prec ) = 0.23873E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8565 7.0289 3.2633 2.3085 2.3085 1.2356 1.2356 1.0028 1.0028 1.0256 1.0256 0.8924 0.9025 0.9025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19830.04340895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.06957721 PAW double counting = 17375.25760099 -17229.67562928 entropy T*S EENTRO = 0.01159723 eigenvalues EBANDS = -2112.84084673 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.60420313 eV energy without entropy = -364.61580037 energy(sigma->0) = -364.60806888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3279693E-02 (-0.1545013E-04) number of electron 184.0000082 magnetization augmentation part 5.7680883 magnetization Broyden mixing: rms(total) = 0.10509E-02 rms(broyden)= 0.10506E-02 rms(prec ) = 0.14984E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8984 7.3907 3.8281 2.4188 2.4188 1.2424 1.2424 1.0332 1.0332 1.2037 1.0498 1.0498 0.8999 0.8999 0.8663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19830.49370910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.06312685 PAW double counting = 17375.78244011 -17230.20039785 entropy T*S EENTRO = 0.01159728 eigenvalues EBANDS = -2112.38744652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.60748283 eV energy without entropy = -364.61908011 energy(sigma->0) = -364.61134859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2370651E-02 (-0.1267998E-04) number of electron 184.0000082 magnetization augmentation part 5.7680707 magnetization Broyden mixing: rms(total) = 0.70031E-03 rms(broyden)= 0.69999E-03 rms(prec ) = 0.94605E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9238 7.7132 4.2908 2.4629 2.4629 1.4894 1.3466 1.3466 1.0170 1.0170 1.0313 1.0313 0.9001 0.9001 0.9241 0.9241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19830.70561163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.05908375 PAW double counting = 17376.14429304 -17230.56201786 entropy T*S EENTRO = 0.01159731 eigenvalues EBANDS = -2112.17410449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.60985348 eV energy without entropy = -364.62145079 energy(sigma->0) = -364.61371925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9911493E-03 (-0.3625849E-05) number of electron 184.0000082 magnetization augmentation part 5.7680427 magnetization Broyden mixing: rms(total) = 0.50241E-03 rms(broyden)= 0.50227E-03 rms(prec ) = 0.65178E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9693 8.0199 4.7746 2.6485 2.6485 2.0177 1.1409 1.1409 1.0495 1.0495 1.2352 1.0282 1.0282 0.9071 0.9071 0.9162 0.9975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19830.78693389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.05755849 PAW double counting = 17375.49093862 -17229.90858696 entropy T*S EENTRO = 0.01159732 eigenvalues EBANDS = -2112.09232461 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.61084463 eV energy without entropy = -364.62244195 energy(sigma->0) = -364.61471040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5686867E-03 (-0.2486733E-05) number of electron 184.0000082 magnetization augmentation part 5.7680388 magnetization Broyden mixing: rms(total) = 0.32301E-03 rms(broyden)= 0.32272E-03 rms(prec ) = 0.40758E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9644 8.2550 5.0947 2.6450 2.6450 2.0667 1.0621 1.0621 1.1240 1.1240 1.1832 1.1832 1.0873 1.0873 1.0683 0.9032 0.9032 0.9006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19830.83632403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.05717872 PAW double counting = 17375.00921719 -17229.42675030 entropy T*S EENTRO = 0.01159732 eigenvalues EBANDS = -2112.04323861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.61141331 eV energy without entropy = -364.62301063 energy(sigma->0) = -364.61527909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1621420E-03 (-0.4343595E-06) number of electron 184.0000082 magnetization augmentation part 5.7680037 magnetization Broyden mixing: rms(total) = 0.26612E-03 rms(broyden)= 0.26604E-03 rms(prec ) = 0.32473E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9808 8.3928 5.3830 3.0371 2.5084 1.8841 1.8841 1.2026 1.2026 1.0163 1.0163 1.1857 1.1857 1.0241 1.0241 0.9042 0.9042 0.9875 0.9111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19830.87068823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.05745263 PAW double counting = 17375.08631641 -17229.50401831 entropy T*S EENTRO = 0.01159732 eigenvalues EBANDS = -2112.00914168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.61157545 eV energy without entropy = -364.62317277 energy(sigma->0) = -364.61544123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1345714E-03 (-0.4335379E-06) number of electron 184.0000082 magnetization augmentation part 5.7680083 magnetization Broyden mixing: rms(total) = 0.12933E-03 rms(broyden)= 0.12920E-03 rms(prec ) = 0.17528E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0006 8.4950 5.7362 3.3176 2.4940 2.2651 1.8383 1.2373 1.2373 1.2667 1.2667 1.0362 1.0362 1.0420 1.0420 1.0452 0.9063 0.9063 0.9211 0.9211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19830.88739310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.05725792 PAW double counting = 17374.83009377 -17229.24775852 entropy T*S EENTRO = 0.01159731 eigenvalues EBANDS = -2111.99241381 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.61171003 eV energy without entropy = -364.62330734 energy(sigma->0) = -364.61557580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7529559E-04 (-0.2504110E-06) number of electron 184.0000082 magnetization augmentation part 5.7680166 magnetization Broyden mixing: rms(total) = 0.11759E-03 rms(broyden)= 0.11753E-03 rms(prec ) = 0.14075E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0278 8.6304 6.0988 3.7566 2.5060 2.5060 1.9798 1.2506 1.2506 1.0287 1.0287 1.2313 1.2313 1.2453 1.0310 1.0310 1.0737 0.9067 0.9067 0.9636 0.8994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19830.89607340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.05714715 PAW double counting = 17374.78992521 -17229.20758756 entropy T*S EENTRO = 0.01159731 eigenvalues EBANDS = -2111.98370044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.61178532 eV energy without entropy = -364.62338263 energy(sigma->0) = -364.61565109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3704294E-04 (-0.1279161E-06) number of electron 184.0000082 magnetization augmentation part 5.7680122 magnetization Broyden mixing: rms(total) = 0.61141E-04 rms(broyden)= 0.61121E-04 rms(prec ) = 0.77473E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0475 8.7001 6.4457 4.1065 2.6510 2.5215 1.9285 1.2942 1.2942 1.5726 1.0376 1.0376 1.2213 1.2213 1.2264 1.0395 1.0395 0.9085 0.9085 0.8923 0.9749 0.9749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19830.90422648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.05720267 PAW double counting = 17374.86299974 -17229.28068245 entropy T*S EENTRO = 0.01159731 eigenvalues EBANDS = -2111.97561956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.61182236 eV energy without entropy = -364.62341967 energy(sigma->0) = -364.61568813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1868091E-04 (-0.8944250E-07) number of electron 184.0000082 magnetization augmentation part 5.7680082 magnetization Broyden mixing: rms(total) = 0.50201E-04 rms(broyden)= 0.50156E-04 rms(prec ) = 0.58822E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0702 8.8055 6.7369 4.4993 2.8187 2.6094 1.9959 1.9959 1.2876 1.2876 1.0368 1.0368 1.2209 1.2209 1.0464 1.0464 1.1518 1.1518 0.9065 0.9065 1.0255 0.8788 0.8788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19830.90766876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.05716402 PAW double counting = 17374.92966914 -17229.34734670 entropy T*S EENTRO = 0.01159731 eigenvalues EBANDS = -2111.97216245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.61184105 eV energy without entropy = -364.62343835 energy(sigma->0) = -364.61570681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9188680E-05 (-0.3870089E-07) number of electron 184.0000082 magnetization augmentation part 5.7680082 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13477.37520081 -Hartree energ DENC = -19830.90968769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.05710871 PAW double counting = 17374.94379935 -17229.36145735 entropy T*S EENTRO = 0.01159731 eigenvalues EBANDS = -2111.97011696 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.61185023 eV energy without entropy = -364.62344754 energy(sigma->0) = -364.61571600 -------------------------------------------------------------------------------------------------------- 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 -57.7567 2 -57.1438 3 -58.1145 4 -57.9228 5 -58.6537 6 -58.0745 7 -93.2077 8 -93.4961 9 -92.8837 10 -92.8104 11 -93.1217 12 -94.1007 13 -93.7718 14 -93.8017 15 -94.1619 16 -94.7180 17 -78.6811 18 -79.4588 19 -80.3492 20 -80.2300 21 -79.5336 22 -80.4838 23 -80.3035 24 -79.8454 25 -72.0190 26 -72.6381 27 -72.0072 28 -73.6788 29 -71.2105 30 -73.9494 31 -42.1634 32 -41.8616 33 -41.6057 34 -40.7139 35 -40.7997 36 -40.9073 37 -41.6229 38 -41.6745 39 -41.6380 40 -43.7475 41 -44.0723 42 -40.7377 43 -41.3432 44 -40.2476 45 -41.0434 46 -39.1442 47 -40.3515 48 -43.3078 49 -41.8935 50 -41.5148 51 -42.6096 52 -42.0738 53 -41.6632 54 -42.3488 55 -41.5260 56 -41.7512 57 -40.9476 58 -41.4817 59 -41.6882 60 -41.6044 61 -44.0786 62 -44.9103 63 -39.2874 64 -39.6278 65 -40.7901 66 -39.3790 67 -41.1340 68 -40.0927 69 -40.7136 70 -49.3031 71 -44.2813 72 -42.6434 E-fermi : -4.2938 XC(G=0): -1.0630 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.6052 2.00000 2 -24.5563 2.00000 3 -24.4418 2.00000 4 -24.1032 2.00000 5 -24.0655 2.00000 6 -23.2638 2.00000 7 -22.7221 2.00000 8 -22.1227 2.00000 9 -21.8280 2.00000 10 -21.3003 2.00000 11 -20.3536 2.00000 12 -20.0738 2.00000 13 -19.8444 2.00000 14 -19.1018 2.00000 15 -17.3379 2.00000 16 -17.2462 2.00000 17 -16.7146 2.00000 18 -16.7119 2.00000 19 -16.4345 2.00000 20 -16.0931 2.00000 21 -14.3664 2.00000 22 -13.5455 2.00000 23 -13.2524 2.00000 24 -13.1942 2.00000 25 -12.9158 2.00000 26 -12.8365 2.00000 27 -12.8343 2.00000 28 -12.1394 2.00000 29 -12.0231 2.00000 30 -11.9895 2.00000 31 -11.5760 2.00000 32 -11.2250 2.00000 33 -11.1262 2.00000 34 -10.8998 2.00000 35 -10.6452 2.00000 36 -10.3444 2.00000 37 -10.3045 2.00000 38 -10.2229 2.00000 39 -10.1248 2.00000 40 -10.1023 2.00000 41 -10.0334 2.00000 42 -9.9478 2.00000 43 -9.9079 2.00000 44 -9.8711 2.00000 45 -9.8196 2.00000 46 -9.7907 2.00000 47 -9.7429 2.00000 48 -9.6783 2.00000 49 -9.4637 2.00000 50 -9.3516 2.00000 51 -9.3113 2.00000 52 -9.2965 2.00000 53 -9.0552 2.00000 54 -8.9658 2.00000 55 -8.9353 2.00000 56 -8.8391 2.00000 57 -8.7389 2.00000 58 -8.6466 2.00000 59 -8.5163 2.00000 60 -8.4521 2.00000 61 -8.3227 2.00000 62 -8.2873 2.00000 63 -8.2084 2.00000 64 -8.0311 2.00000 65 -7.8375 2.00000 66 -7.8033 2.00000 67 -7.7882 2.00000 68 -7.7704 2.00000 69 -7.7022 2.00000 70 -7.6893 2.00000 71 -7.6018 2.00000 72 -7.5742 2.00000 73 -7.3732 2.00000 74 -7.1844 2.00000 75 -7.1323 2.00000 76 -7.1084 2.00000 77 -7.1013 2.00000 78 -6.8998 2.00000 79 -6.8966 2.00000 80 -6.8057 2.00000 81 -6.6137 2.00000 82 -6.4333 2.00000 83 -6.3295 2.00000 84 -6.3191 2.00000 85 -6.2240 2.00000 86 -6.1131 2.00000 87 -6.0343 2.00000 88 -5.5326 2.00000 89 -5.4657 2.00000 90 -5.3559 2.00000 91 -5.0300 2.00000 92 -4.4622 2.00000 93 -2.4899 -0.00000 94 -1.8239 -0.00000 95 -1.1426 -0.00000 96 -1.0665 -0.00000 97 -1.0158 -0.00000 98 -0.7862 -0.00000 99 -0.7655 -0.00000 100 -0.5012 -0.00000 101 -0.3964 -0.00000 102 -0.3152 -0.00000 103 -0.2663 -0.00000 104 -0.2522 -0.00000 105 -0.1749 -0.00000 106 -0.0963 -0.00000 107 -0.0046 -0.00000 108 0.1471 -0.00000 109 0.1857 -0.00000 110 0.2159 -0.00000 111 0.3107 -0.00000 112 0.3535 -0.00000 113 0.3981 -0.00000 114 0.4028 -0.00000 115 0.4409 -0.00000 116 0.4873 -0.00000 117 0.5159 -0.00000 118 0.5338 -0.00000 119 0.5830 -0.00000 120 0.5847 -0.00000 121 0.6611 -0.00000 122 0.6858 -0.00000 123 0.7555 -0.00000 124 0.7643 -0.00000 125 0.8001 -0.00000 126 0.8259 -0.00000 127 0.8474 -0.00000 128 0.8983 -0.00000 129 0.9520 -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 10.192 13.553 -0.000 0.004 0.002 0.001 -0.013 -0.005 13.553 18.021 -0.000 0.006 0.002 0.001 -0.018 -0.007 -0.000 -0.000 -4.325 0.004 -0.004 8.463 -0.007 0.008 0.004 0.006 0.004 -4.319 -0.000 -0.007 8.452 0.000 0.002 0.002 -0.004 -0.000 -4.321 0.008 0.000 8.455 0.001 0.001 8.463 -0.007 0.008 -18.693 0.012 -0.015 -0.013 -0.018 -0.007 8.452 0.000 0.012 -18.673 0.000 -0.005 -0.007 0.008 0.000 8.455 -0.015 0.000 -18.679 total augmentation occupancy for first ion, spin component: 1 7.390 -3.158 -0.050 0.209 0.042 -0.011 0.034 0.009 -3.158 1.382 0.031 -0.176 -0.061 0.006 -0.020 -0.007 -0.050 0.031 1.594 -0.018 0.003 0.139 -0.010 0.011 0.209 -0.176 -0.018 1.613 0.009 -0.010 0.127 0.002 0.042 -0.061 0.003 0.009 1.610 0.011 0.002 0.130 -0.011 0.006 0.139 -0.010 0.011 0.012 -0.001 0.002 0.034 -0.020 -0.010 0.127 0.002 -0.001 0.010 0.000 0.009 -0.007 0.011 0.002 0.130 0.002 0.000 0.011 ------------------------ 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 4706.00288 3679.67532 5091.68434 636.33903 -212.02016 1158.84933 Hartree 6765.17074 5710.09644 7355.64399 532.31298 -226.44883 1240.80914 E(xc) -715.93077 -716.35033 -716.34034 0.43722 -0.43116 -0.44687 Local -13471.40861-11364.59150-14419.02081 -1159.70621 416.58984 -2423.87389 n-local -55.74380 -39.81451 -48.33045 -4.04127 6.29942 -8.00899 augment 9.53571 7.22248 7.64930 -0.09883 1.10599 0.94443 Kinetic 2716.66341 2689.45390 2703.79982 0.43926 11.62411 29.32582 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -32.9476998 -21.5454569 -12.1514086 5.6821777 -3.2807901 -2.4010307 in kB -5.8653397 -3.8355158 -2.1631902 1.0115396 -0.5840453 -0.4274308 external PRESSURE = -3.9546819 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 ----------------------------------------------------------------------------------------------- 0.684E+02 -.682E+02 -.907E+02 -.698E+02 0.685E+02 0.863E+02 0.312E+01 -.618E+00 0.429E+01 -.108E-06 -.100E-04 0.366E-04 0.568E+02 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0.701E-05 0.127E-04 -.167E-04 0.284E+02 -.321E+02 -.542E+02 -.294E+02 0.337E+02 0.550E+02 0.331E+01 -.334E+01 -.125E+01 -.679E-05 0.464E-05 -.125E-04 -.231E+02 0.748E+02 -.898E+02 0.242E+02 -.108E+03 0.125E+03 -.561E+00 0.116E+02 -.121E+02 -.835E-05 0.124E-05 -.178E-04 -.750E+02 0.116E+02 0.531E+02 0.819E+02 -.102E+02 -.572E+02 -.630E+01 -.147E+01 0.332E+01 0.117E-04 0.244E-04 0.593E-05 -.234E+02 0.694E+02 -.174E+02 0.229E+02 -.687E+02 0.165E+02 -.804E+00 0.263E+01 -.174E+01 0.777E-06 0.200E-04 0.105E-04 ----------------------------------------------------------------------------------------------- 0.641E+02 -.693E+02 -.682E+02 0.249E-13 0.611E-12 0.355E-13 -.640E+02 0.693E+02 0.682E+02 0.870E-03 0.148E-03 -.152E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.17414 10.74510 4.54262 1.784086 -0.286031 -0.040939 7.65628 7.98119 4.12833 -0.318850 -2.444258 0.890581 3.71592 9.12018 3.22653 -0.394161 0.444531 -0.121009 19.75148 12.85626 7.42699 1.429717 0.637784 0.068542 16.99284 11.57804 8.22039 -2.465169 0.617793 -1.563426 18.09784 15.66098 7.61405 -0.353293 -0.099106 -0.735701 7.74031 9.82734 4.17626 2.518501 -0.977028 -3.309923 4.69570 10.70314 3.43633 0.286423 -0.101738 1.129400 10.67595 10.98295 5.31669 -1.966712 -5.395522 -0.306768 13.11928 9.25638 4.89845 -0.723113 3.127692 3.519748 11.23822 8.57072 7.16684 -1.833599 -0.353342 -1.367570 18.52557 11.50117 7.07825 -0.196168 1.266114 -1.520992 19.46269 14.56383 6.80541 0.804088 2.111943 -0.556919 19.50129 8.51215 6.94943 3.468298 -0.072151 -1.398352 17.74212 6.41383 5.68873 -4.628440 1.555398 -4.878114 17.10141 7.06897 8.10930 -0.121712 -2.083645 6.743558 7.97328 9.85954 2.37889 -1.448807 4.864366 0.035400 9.22778 10.18742 4.92036 -1.142717 0.939669 0.317629 5.24791 11.03104 1.92249 -2.360412 3.733027 -2.317624 3.78586 11.86324 4.26466 -2.245627 -1.008766 -0.269400 17.72389 11.80697 5.45027 4.438064 1.084523 0.390407 19.49831 10.13107 7.22986 -2.143788 0.547545 -0.063529 19.42352 14.23448 5.13839 0.232842 1.462246 -0.731181 20.79883 15.71370 6.80123 -1.309873 -2.671039 -2.154181 11.75144 9.77529 5.92129 -0.262840 -1.669975 0.834216 9.95095 8.96403 8.38621 3.134542 3.887025 1.883546 13.78706 10.80765 4.94733 5.064655 4.118238 -1.478646 18.25014 7.34705 6.93596 0.635900 1.027330 1.357809 18.99449 7.82903 9.74062 -4.840829 23.797483 -23.370402 17.98799 5.09505 4.60090 2.006980 -4.235024 3.929140 5.87701 10.13923 5.38842 -0.388963 0.412537 1.276695 6.61407 11.74994 4.76630 -1.014712 -0.263438 0.339126 7.61572 10.88928 1.91377 1.410706 -4.452473 2.097377 7.44037 7.21289 4.92705 -0.356544 1.257339 0.302700 8.56145 7.42787 3.79326 0.083539 0.980401 -0.541246 6.86946 7.77578 3.38996 0.012063 -0.087434 -0.284057 3.01768 9.44394 2.38117 0.492222 -0.772432 0.840548 3.13807 8.85170 4.14658 0.251113 -0.086716 -0.659998 4.38031 8.28972 2.88501 -0.540713 0.369349 0.144886 4.63054 11.80635 1.46599 2.211381 -2.708733 1.368039 2.84788 11.51330 4.48664 1.861925 0.923377 -0.538383 11.14750 11.41560 4.16171 1.569088 1.538603 -3.677486 10.53961 11.98951 6.15664 -0.765493 3.185787 3.019022 13.82109 8.30065 5.64830 0.773621 -1.578853 1.061637 13.18140 8.85451 3.61413 -0.526139 -1.088716 -3.296554 10.37760 7.60998 6.39400 0.189753 -0.216357 0.015603 12.41009 7.72876 7.58170 -0.072823 0.604241 0.509045 9.11724 9.33411 7.97138 -1.067962 -0.256844 -1.053411 10.22219 9.98977 8.90770 -0.432222 -3.341815 -1.077661 14.78935 11.21792 4.52667 -2.970725 -2.079183 0.639984 13.66481 11.60848 5.59275 -0.730393 -1.232521 0.139471 19.72833 12.80066 8.51467 0.145584 0.282372 0.622043 20.86910 12.82574 7.15937 -1.240931 -0.772849 0.048927 18.55410 12.35592 4.85909 -3.209840 -1.893935 2.356002 16.56326 11.72572 9.35892 1.806379 -0.876491 -2.670207 16.74564 10.54712 7.68707 -0.876300 1.220840 1.498774 16.28892 12.37642 7.57633 1.611101 -1.967720 1.424184 18.07378 16.61790 7.01558 0.205814 -0.477074 0.773304 18.11775 15.83386 8.72675 0.385099 -0.030390 -0.898735 17.10924 15.22117 7.41146 -0.124580 -0.188172 0.064738 19.76410 14.95669 4.50427 -0.696691 -1.313345 1.411148 20.92350 16.10361 7.63133 0.433702 1.289263 2.395758 19.70585 8.38038 5.30927 0.083290 0.160706 1.546289 20.72251 8.13037 7.77004 -0.546675 -0.172232 -0.726596 16.24355 6.19538 6.20741 0.815025 -0.204902 0.435266 17.26028 7.45033 4.51257 0.787538 -0.872566 1.077806 15.96259 7.86888 9.06397 1.232375 -0.510022 -2.049006 17.09332 5.52374 8.89884 -0.083822 1.990544 -1.537371 18.21876 8.58487 10.06624 2.368154 -1.794942 -0.479334 19.00851 7.31166 10.28201 0.554697 -21.992421 22.640432 18.87659 5.30842 4.15692 0.625002 -0.092940 -0.819882 18.34478 4.09011 5.31284 -1.311631 3.285075 -2.654179 ----------------------------------------------------------------------------------- total drift: 0.007196 0.010679 0.003962 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -364.6118502337 eV energy without entropy= -364.6234475410 energy(sigma->0) = -364.61571600 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.674 1.504 0.014 2.192 2 0.673 1.490 0.017 2.180 3 0.666 1.472 0.016 2.153 4 0.674 1.487 0.013 2.175 5 0.653 1.361 0.012 2.026 6 0.667 1.465 0.016 2.148 7 0.667 0.893 0.270 1.830 8 0.677 0.967 0.327 1.970 9 0.706 1.061 0.293 2.059 10 0.698 1.045 0.265 2.007 11 0.677 0.935 0.194 1.807 12 0.659 0.864 0.266 1.789 13 0.670 0.901 0.271 1.842 14 0.669 0.920 0.267 1.856 15 0.686 0.966 0.272 1.925 16 0.685 0.825 0.150 1.661 17 1.267 2.782 0.006 4.055 18 1.235 2.933 0.004 4.171 19 1.259 2.877 0.009 4.145 20 1.254 2.892 0.010 4.155 21 1.265 2.783 0.006 4.054 22 1.250 2.930 0.006 4.185 23 1.244 2.910 0.009 4.163 24 1.251 2.932 0.012 4.194 25 0.976 2.167 0.006 3.149 26 1.000 2.085 0.015 3.100 27 0.968 2.176 0.011 3.155 28 0.994 2.257 0.010 3.260 29 1.030 2.199 0.024 3.253 30 1.025 2.045 0.015 3.085 31 0.163 0.002 0.000 0.166 32 0.154 0.002 0.000 0.156 33 0.114 0.002 0.000 0.116 34 0.156 0.002 0.000 0.158 35 0.158 0.002 0.000 0.160 36 0.163 0.002 0.000 0.165 37 0.153 0.002 0.000 0.155 38 0.158 0.002 0.000 0.160 39 0.157 0.002 0.000 0.159 40 0.126 0.003 0.000 0.130 41 0.141 0.004 0.000 0.146 42 0.177 0.001 0.000 0.178 43 0.177 0.001 0.000 0.178 44 0.165 0.001 0.000 0.166 45 0.170 0.001 0.000 0.171 46 0.152 0.001 0.000 0.153 47 0.148 0.001 0.000 0.148 48 0.166 0.004 0.000 0.171 49 0.132 0.002 0.000 0.134 50 0.132 0.002 0.000 0.134 51 0.156 0.004 0.000 0.160 52 0.162 0.002 0.000 0.165 53 0.149 0.002 0.000 0.151 54 0.114 0.002 0.000 0.116 55 0.135 0.001 0.000 0.137 56 0.148 0.002 0.000 0.149 57 0.138 0.001 0.000 0.139 58 0.156 0.002 0.000 0.158 59 0.155 0.002 0.000 0.157 60 0.162 0.002 0.000 0.164 61 0.141 0.004 0.000 0.145 62 0.172 0.007 0.001 0.179 63 0.139 0.000 0.000 0.139 64 0.146 0.001 0.000 0.146 65 0.141 0.001 0.000 0.141 66 0.137 0.000 0.000 0.138 67 0.124 0.000 0.000 0.124 68 0.126 0.000 0.000 0.126 69 0.142 0.002 0.000 0.145 70 0.282 0.013 0.001 0.296 71 0.162 0.004 0.000 0.167 72 0.118 0.001 0.000 0.119 -------------------------------------------------- tot 33.18 54.22 2.81 90.21 total amount of memory used by VASP MPI-rank0 563013. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7981. 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): 707.288 User time (sec): 628.928 System time (sec): 78.360 Elapsed time (sec): 707.873 Maximum memory used (kb): 1292992. Average memory used (kb): N/A Minor page faults: 362428 Major page faults: 0 Voluntary context switches: 11865