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 02:35:57 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 0.221 0.526 0.336- 31 1.10 32 1.11 8 1.86 7 1.89 2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.641 0.641 0.477- 53 1.10 52 1.10 13 1.85 12 1.86 5 0.547 0.584 0.486- 56 1.09 57 1.09 55 1.10 12 1.87 6 0.589 0.777 0.477- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.174 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.370- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.454 0.473 0.368- 44 1.50 45 1.50 27 1.72 25 1.75 11 0.381 0.420 0.495- 46 1.48 47 1.49 26 1.73 25 1.75 12 0.602 0.577 0.430- 22 1.65 21 1.65 4 1.86 5 1.87 13 0.637 0.727 0.432- 24 1.67 23 1.67 4 1.85 6 1.87 14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.565 0.322 0.355- 66 1.48 65 1.49 30 1.73 28 1.75 16 0.560 0.368 0.550- 68 1.49 67 1.50 29 1.72 28 1.77 17 0.288 0.522 0.196- 33 0.98 7 1.65 18 0.315 0.509 0.365- 7 1.65 9 1.65 19 0.199 0.560 0.161- 40 0.97 8 1.68 20 0.139 0.595 0.282- 41 0.97 8 1.67 21 0.597 0.585 0.321- 54 0.98 12 1.65 22 0.620 0.501 0.453- 14 1.64 12 1.65 23 0.633 0.716 0.322- 61 0.97 13 1.67 24 0.684 0.768 0.448- 62 0.97 13 1.67 25 0.400 0.474 0.412- 11 1.75 9 1.75 10 1.75 26 0.352 0.459 0.580- 49 1.02 48 1.02 11 1.73 27 0.471 0.555 0.366- 50 1.01 51 1.02 10 1.72 28 0.585 0.371 0.443- 14 1.74 15 1.75 16 1.77 29 0.595 0.387 0.637- 70 1.01 69 1.01 16 1.72 30 0.600 0.259 0.317- 71 1.02 72 1.02 15 1.73 31 0.209 0.497 0.394- 1 1.10 32 0.229 0.577 0.360- 1 1.11 33 0.262 0.542 0.165- 17 0.98 34 0.268 0.373 0.353- 2 1.10 35 0.305 0.377 0.260- 2 1.10 36 0.246 0.379 0.242- 2 1.10 37 0.116 0.461 0.187- 3 1.10 38 0.127 0.437 0.299- 3 1.10 39 0.165 0.415 0.213- 3 1.10 40 0.180 0.583 0.117- 19 0.97 41 0.111 0.583 0.308- 20 0.97 42 0.383 0.558 0.280- 9 1.48 43 0.365 0.597 0.431- 9 1.49 44 0.480 0.423 0.422- 10 1.50 45 0.458 0.454 0.271- 10 1.50 46 0.349 0.372 0.454- 11 1.48 47 0.420 0.387 0.534- 11 1.49 48 0.320 0.475 0.569- 26 1.02 49 0.368 0.489 0.624- 26 1.02 50 0.498 0.567 0.329- 27 1.01 51 0.474 0.577 0.427- 27 1.02 52 0.635 0.641 0.550- 4 1.10 53 0.674 0.622 0.465- 4 1.10 54 0.609 0.626 0.298- 21 0.98 55 0.545 0.574 0.558- 5 1.10 56 0.529 0.542 0.454- 5 1.09 57 0.530 0.631 0.469- 5 1.09 58 0.588 0.828 0.447- 6 1.10 59 0.591 0.783 0.550- 6 1.10 60 0.557 0.753 0.462- 6 1.10 61 0.640 0.753 0.284- 23 0.97 62 0.685 0.803 0.492- 24 0.97 63 0.641 0.419 0.329- 14 1.49 64 0.669 0.403 0.480- 14 1.49 65 0.523 0.290 0.388- 15 1.49 66 0.557 0.365 0.276- 15 1.48 67 0.523 0.418 0.557- 16 1.50 68 0.543 0.299 0.562- 16 1.49 69 0.602 0.435 0.652- 29 1.01 70 0.622 0.358 0.650- 29 1.01 71 0.625 0.271 0.273- 30 1.02 72 0.610 0.222 0.359- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.221106660 0.525766660 0.335741070 0.273061350 0.395582660 0.286936300 0.142855420 0.454553590 0.237007510 0.640566800 0.640890810 0.476954530 0.546511590 0.584239160 0.485729660 0.589194770 0.777088330 0.476752910 0.275038250 0.488819590 0.294000520 0.174446630 0.534239540 0.254777110 0.366321260 0.538256270 0.369666560 0.454136880 0.472791310 0.367693140 0.380609180 0.420430120 0.494829370 0.602120080 0.577204450 0.430312840 0.636881630 0.726942660 0.431856070 0.630046050 0.423312770 0.425367430 0.564996530 0.322252440 0.355009690 0.560001510 0.367961280 0.550392330 0.287585670 0.521787700 0.196062440 0.314843450 0.509222510 0.364891010 0.198921420 0.560257830 0.160502120 0.139041270 0.595309100 0.281750170 0.596657210 0.584895660 0.321216250 0.619690720 0.501145380 0.453101470 0.632533970 0.715837010 0.321562040 0.684428550 0.768247490 0.447623580 0.400094180 0.474399910 0.412053770 0.351616780 0.458626030 0.580228640 0.470846980 0.554920520 0.365934260 0.584538200 0.371305390 0.443361320 0.595365470 0.386839700 0.636741970 0.599935160 0.259323420 0.317419490 0.209478820 0.497162490 0.394231290 0.228957390 0.576622310 0.359902140 0.262098530 0.541991100 0.165352320 0.267892060 0.372583670 0.352766600 0.304777680 0.376531770 0.260168530 0.246279170 0.378521040 0.242221510 0.116339880 0.460767140 0.186958940 0.127313120 0.436834420 0.299204940 0.165243250 0.414727630 0.213406940 0.180371670 0.583210170 0.117266610 0.110661830 0.582961060 0.307804440 0.382734120 0.557901160 0.280057300 0.365406900 0.596782090 0.431088690 0.479595650 0.422647380 0.422182900 0.457517230 0.453878210 0.270878100 0.349366770 0.371656010 0.454273240 0.420334100 0.386699060 0.533550260 0.319979880 0.475229260 0.568824340 0.367725760 0.489208260 0.624053540 0.498096410 0.566887160 0.329499290 0.474394200 0.576586050 0.427104200 0.635025940 0.641461620 0.549574390 0.674271500 0.621801170 0.464589240 0.609292080 0.626446730 0.297849200 0.545009790 0.574115190 0.557719900 0.529482480 0.542353690 0.454063680 0.529668630 0.631159920 0.469184450 0.588422070 0.827550970 0.447361950 0.591219440 0.782684710 0.549690310 0.557098530 0.753045500 0.461600510 0.640445030 0.753274850 0.283600210 0.684719810 0.803204790 0.492363400 0.641443720 0.418575880 0.328721030 0.669158520 0.403286790 0.480283440 0.523325570 0.290217060 0.387942590 0.556881310 0.364979490 0.275745600 0.522857890 0.417537500 0.557149740 0.542694760 0.298612870 0.561776730 0.601643110 0.435216340 0.651932410 0.622121080 0.357829390 0.650154870 0.624728280 0.270600540 0.273288840 0.609610260 0.221511190 0.358943950 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) 0.22110666 0.52576666 0.33574107 0.27306135 0.39558266 0.28693630 0.14285542 0.45455359 0.23700751 0.64056680 0.64089081 0.47695453 0.54651159 0.58423916 0.48572966 0.58919477 0.77708833 0.47675291 0.27503825 0.48881959 0.29400052 0.17444663 0.53423954 0.25477711 0.36632126 0.53825627 0.36966656 0.45413688 0.47279131 0.36769314 0.38060918 0.42043012 0.49482937 0.60212008 0.57720445 0.43031284 0.63688163 0.72694266 0.43185607 0.63004605 0.42331277 0.42536743 0.56499653 0.32225244 0.35500969 0.56000151 0.36796128 0.55039233 0.28758567 0.52178770 0.19606244 0.31484345 0.50922251 0.36489101 0.19892142 0.56025783 0.16050212 0.13904127 0.59530910 0.28175017 0.59665721 0.58489566 0.32121625 0.61969072 0.50114538 0.45310147 0.63253397 0.71583701 0.32156204 0.68442855 0.76824749 0.44762358 0.40009418 0.47439991 0.41205377 0.35161678 0.45862603 0.58022864 0.47084698 0.55492052 0.36593426 0.58453820 0.37130539 0.44336132 0.59536547 0.38683970 0.63674197 0.59993516 0.25932342 0.31741949 0.20947882 0.49716249 0.39423129 0.22895739 0.57662231 0.35990214 0.26209853 0.54199110 0.16535232 0.26789206 0.37258367 0.35276660 0.30477768 0.37653177 0.26016853 0.24627917 0.37852104 0.24222151 0.11633988 0.46076714 0.18695894 0.12731312 0.43683442 0.29920494 0.16524325 0.41472763 0.21340694 0.18037167 0.58321017 0.11726661 0.11066183 0.58296106 0.30780444 0.38273412 0.55790116 0.28005730 0.36540690 0.59678209 0.43108869 0.47959565 0.42264738 0.42218290 0.45751723 0.45387821 0.27087810 0.34936677 0.37165601 0.45427324 0.42033410 0.38669906 0.53355026 0.31997988 0.47522926 0.56882434 0.36772576 0.48920826 0.62405354 0.49809641 0.56688716 0.32949929 0.47439420 0.57658605 0.42710420 0.63502594 0.64146162 0.54957439 0.67427150 0.62180117 0.46458924 0.60929208 0.62644673 0.29784920 0.54500979 0.57411519 0.55771990 0.52948248 0.54235369 0.45406368 0.52966863 0.63115992 0.46918445 0.58842207 0.82755097 0.44736195 0.59121944 0.78268471 0.54969031 0.55709853 0.75304550 0.46160051 0.64044503 0.75327485 0.28360021 0.68471981 0.80320479 0.49236340 0.64144372 0.41857588 0.32872103 0.66915852 0.40328679 0.48028344 0.52332557 0.29021706 0.38794259 0.55688131 0.36497949 0.27574560 0.52285789 0.41753750 0.55714974 0.54269476 0.29861287 0.56177673 0.60164311 0.43521634 0.65193241 0.62212108 0.35782939 0.65015487 0.62472828 0.27060054 0.27328884 0.60961026 0.22151119 0.35894395 position of ions in cartesian coordinates (Angst): 6.63319980 10.51533320 5.03611605 8.19184050 7.91165320 4.30404450 4.28566260 9.09107180 3.55511265 19.21700400 12.81781620 7.15431795 16.39534770 11.68478320 7.28594490 17.67584310 15.54176660 7.15129365 8.25114750 9.77639180 4.41000780 5.23339890 10.68479080 3.82165665 10.98963780 10.76512540 5.54499840 13.62410640 9.45582620 5.51539710 11.41827540 8.40860240 7.42244055 18.06360240 11.54408900 6.45469260 19.10644890 14.53885320 6.47784105 18.90138150 8.46625540 6.38051145 16.94989590 6.44504880 5.32514535 16.80004530 7.35922560 8.25588495 8.62757010 10.43575400 2.94093660 9.44530350 10.18445020 5.47336515 5.96764260 11.20515660 2.40753180 4.17123810 11.90618200 4.22625255 17.89971630 11.69791320 4.81824375 18.59072160 10.02290760 6.79652205 18.97601910 14.31674020 4.82343060 20.53285650 15.36494980 6.71435370 12.00282540 9.48799820 6.18080655 10.54850340 9.17252060 8.70342960 14.12540940 11.09841040 5.48901390 17.53614600 7.42610780 6.65041980 17.86096410 7.73679400 9.55112955 17.99805480 5.18646840 4.76129235 6.28436460 9.94324980 5.91346935 6.86872170 11.53244620 5.39853210 7.86295590 10.83982200 2.48028480 8.03676180 7.45167340 5.29149900 9.14333040 7.53063540 3.90252795 7.38837510 7.57042080 3.63332265 3.49019640 9.21534280 2.80438410 3.81939360 8.73668840 4.48807410 4.95729750 8.29455260 3.20110410 5.41115010 11.66420340 1.75899915 3.31985490 11.65922120 4.61706660 11.48202360 11.15802320 4.20085950 10.96220700 11.93564180 6.46633035 14.38786950 8.45294760 6.33274350 13.72551690 9.07756420 4.06317150 10.48100310 7.43312020 6.81409860 12.61002300 7.73398120 8.00325390 9.59939640 9.50458520 8.53236510 11.03177280 9.78416520 9.36080310 14.94289230 11.33774320 4.94248935 14.23182600 11.53172100 6.40656300 19.05077820 12.82923240 8.24361585 20.22814500 12.43602340 6.96883860 18.27876240 12.52893460 4.46773800 16.35029370 11.48230380 8.36579850 15.88447440 10.84707380 6.81095520 15.89005890 12.62319840 7.03776675 17.65266210 16.55101940 6.71042925 17.73658320 15.65369420 8.24535465 16.71295590 15.06091000 6.92400765 19.21335090 15.06549700 4.25400315 20.54159430 16.06409580 7.38545100 19.24331160 8.37151760 4.93081545 20.07475560 8.06573580 7.20425160 15.69976710 5.80434120 5.81913885 16.70643930 7.29958980 4.13618400 15.68573670 8.35075000 8.35724610 16.28084280 5.97225740 8.42665095 18.04929330 8.70432680 9.77898615 18.66363240 7.15658780 9.75232305 18.74184840 5.41201080 4.09933260 18.28830780 4.43022380 5.38415925 -------------------------------------------------------------------------------------------------------- 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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 2387 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 : 330 total energy-change (2. order) : 0.1452718E+04 (-0.4425530E+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 = 15333.71621636 -Hartree energ DENC = -20846.79381067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.60291126 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03240529 eigenvalues EBANDS = -1104.62458549 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.71827836 eV energy without entropy = 1452.75068365 energy(sigma->0) = 1452.72908012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222893E+04 (-0.1147585E+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 = 15333.71621636 -Hartree energ DENC = -20846.79381067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.60291126 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05389389 eigenvalues EBANDS = -2327.60387428 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.82528874 eV energy without entropy = 229.77139485 energy(sigma->0) = 229.80732411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5903454E+03 (-0.5867649E+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 = 15333.71621636 -Hartree energ DENC = -20846.79381067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.60291126 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02916792 eigenvalues EBANDS = -2917.92451569 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.52007864 eV energy without entropy = -360.54924656 energy(sigma->0) = -360.52980128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7228004E+02 (-0.7199739E+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 = 15333.71621636 -Hartree energ DENC = -20846.79381067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.60291126 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03670626 eigenvalues EBANDS = -2990.21209797 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.80012258 eV energy without entropy = -432.83682884 energy(sigma->0) = -432.81235800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1643039E+01 (-0.1640271E+01) number of electron 184.0000058 magnetization augmentation part 8.2825887 magnetization Broyden mixing: rms(total) = 0.42686E+01 rms(broyden)= 0.42661E+01 rms(prec ) = 0.44281E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -20846.79381067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.60291126 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03715804 eigenvalues EBANDS = -2991.85558924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.44316206 eV energy without entropy = -434.48032010 energy(sigma->0) = -434.45554807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4583478E+02 (-0.1475539E+02) number of electron 184.0000046 magnetization augmentation part 6.3916348 magnetization Broyden mixing: rms(total) = 0.20851E+01 rms(broyden)= 0.20843E+01 rms(prec ) = 0.21232E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1540 1.1540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21274.74307073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.81756360 PAW double counting = 10146.13671190 -10000.65167887 entropy T*S EENTRO = 0.03050420 eigenvalues EBANDS = -2538.15633676 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.60838471 eV energy without entropy = -388.63888891 energy(sigma->0) = -388.61855278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3460398E+01 (-0.1300536E+01) number of electron 184.0000046 magnetization augmentation part 6.1005041 magnetization Broyden mixing: rms(total) = 0.10399E+01 rms(broyden)= 0.10397E+01 rms(prec ) = 0.10648E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2913 1.2913 1.2913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21418.09730791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.99991948 PAW double counting = 15092.87622117 -14948.12621776 entropy T*S EENTRO = 0.01591707 eigenvalues EBANDS = -2398.77444030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.14798629 eV energy without entropy = -385.16390336 energy(sigma->0) = -385.15329198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1459569E+01 (-0.1821586E+00) number of electron 184.0000046 magnetization augmentation part 6.1939224 magnetization Broyden mixing: rms(total) = 0.42322E+00 rms(broyden)= 0.42318E+00 rms(prec ) = 0.44231E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4873 2.2998 1.0811 1.0811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21492.41146660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.96474477 PAW double counting = 17341.61242906 -17197.07771333 entropy T*S EENTRO = 0.03932624 eigenvalues EBANDS = -2326.77365962 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68841753 eV energy without entropy = -383.72774377 energy(sigma->0) = -383.70152627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5509814E+00 (-0.8350917E-01) number of electron 184.0000045 magnetization augmentation part 6.1682265 magnetization Broyden mixing: rms(total) = 0.97106E-01 rms(broyden)= 0.96996E-01 rms(prec ) = 0.11755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3466 2.3150 1.0096 1.0096 1.0523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21578.42863510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.16547226 PAW double counting = 19043.16534832 -18898.94052238 entropy T*S EENTRO = 0.03113234 eigenvalues EBANDS = -2244.08815349 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13743610 eV energy without entropy = -383.16856843 energy(sigma->0) = -383.14781354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5736979E-01 (-0.1255679E-01) number of electron 184.0000045 magnetization augmentation part 6.1582329 magnetization Broyden mixing: rms(total) = 0.87860E-01 rms(broyden)= 0.87798E-01 rms(prec ) = 0.10416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2326 2.2913 1.1956 0.8811 0.8975 0.8975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21597.49015509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64348744 PAW double counting = 19095.64154070 -18951.38502351 entropy T*S EENTRO = 0.04187966 eigenvalues EBANDS = -2225.48971746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08006631 eV energy without entropy = -383.12194596 energy(sigma->0) = -383.09402619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2036966E-01 (-0.1003242E-01) number of electron 184.0000045 magnetization augmentation part 6.1540049 magnetization Broyden mixing: rms(total) = 0.69108E-01 rms(broyden)= 0.68991E-01 rms(prec ) = 0.85373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2183 2.1605 1.7303 1.0716 1.0716 0.6378 0.6378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21607.06848637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79163294 PAW double counting = 19091.33520239 -18947.03933322 entropy T*S EENTRO = 0.03897552 eigenvalues EBANDS = -2216.07560986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05969665 eV energy without entropy = -383.09867217 energy(sigma->0) = -383.07268849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2618503E-01 (-0.3144711E-02) number of electron 184.0000045 magnetization augmentation part 6.1551710 magnetization Broyden mixing: rms(total) = 0.44415E-01 rms(broyden)= 0.44335E-01 rms(prec ) = 0.59658E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2933 2.3511 2.3511 1.1493 1.1493 0.9785 0.5369 0.5369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21623.22159922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04727311 PAW double counting = 19078.56755112 -18934.21820116 entropy T*S EENTRO = 0.04153345 eigenvalues EBANDS = -2200.20799087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03351162 eV energy without entropy = -383.07504507 energy(sigma->0) = -383.04735610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2450389E-02 (-0.1901330E-01) number of electron 184.0000045 magnetization augmentation part 6.1522035 magnetization Broyden mixing: rms(total) = 0.86356E-01 rms(broyden)= 0.86196E-01 rms(prec ) = 0.98287E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2532 2.5888 2.5888 1.1044 1.1044 0.9452 0.6662 0.6662 0.3613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21643.17376459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38247273 PAW double counting = 19083.94550149 -18939.55117475 entropy T*S EENTRO = 0.03874513 eigenvalues EBANDS = -2180.63076319 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03106123 eV energy without entropy = -383.06980636 energy(sigma->0) = -383.04397627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1695920E-01 (-0.2989720E-02) number of electron 184.0000045 magnetization augmentation part 6.1512204 magnetization Broyden mixing: rms(total) = 0.49264E-01 rms(broyden)= 0.49220E-01 rms(prec ) = 0.57279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2055 2.6663 2.6663 1.1031 1.1031 0.9981 0.6674 0.6674 0.4887 0.4887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21654.33317930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55307669 PAW double counting = 19077.98188764 -18933.57326535 entropy T*S EENTRO = 0.04014134 eigenvalues EBANDS = -2169.64068500 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01410203 eV energy without entropy = -383.05424337 energy(sigma->0) = -383.02748248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1683394E-02 (-0.2409569E-02) number of electron 184.0000045 magnetization augmentation part 6.1495760 magnetization Broyden mixing: rms(total) = 0.16729E-01 rms(broyden)= 0.16493E-01 rms(prec ) = 0.23826E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2359 3.0873 2.5326 1.1707 1.1707 1.0401 0.7489 0.7489 0.8142 0.5229 0.5229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21661.60560685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62637523 PAW double counting = 19058.66820924 -18914.25227570 entropy T*S EENTRO = 0.04062111 eigenvalues EBANDS = -2162.45103041 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01578542 eV energy without entropy = -383.05640653 energy(sigma->0) = -383.02932579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8662960E-02 (-0.4414748E-03) number of electron 184.0000045 magnetization augmentation part 6.1494172 magnetization Broyden mixing: rms(total) = 0.19015E-01 rms(broyden)= 0.18971E-01 rms(prec ) = 0.23496E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3047 3.6325 2.5216 1.6910 1.1237 1.1237 0.6976 0.6976 0.9757 0.8152 0.5366 0.5366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21670.38512416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69843552 PAW double counting = 19041.46668534 -18897.04078764 entropy T*S EENTRO = 0.04042259 eigenvalues EBANDS = -2153.76200198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02444838 eV energy without entropy = -383.06487097 energy(sigma->0) = -383.03792258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1050622E-01 (-0.3400034E-03) number of electron 184.0000045 magnetization augmentation part 6.1490417 magnetization Broyden mixing: rms(total) = 0.26641E-01 rms(broyden)= 0.26625E-01 rms(prec ) = 0.29886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 4.7312 2.5701 2.1855 1.2446 1.0843 1.0843 0.8826 0.8826 0.7478 0.7478 0.5150 0.5150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21679.76482238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76868566 PAW double counting = 19026.97587243 -18882.54659680 entropy T*S EENTRO = 0.04098306 eigenvalues EBANDS = -2144.46699852 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03495461 eV energy without entropy = -383.07593766 energy(sigma->0) = -383.04861562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9480395E-02 (-0.6659448E-03) number of electron 184.0000045 magnetization augmentation part 6.1485681 magnetization Broyden mixing: rms(total) = 0.11278E-01 rms(broyden)= 0.11228E-01 rms(prec ) = 0.12771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4261 5.1602 2.5424 2.3938 1.2172 1.0772 1.0772 0.9792 0.9792 0.7206 0.7206 0.6371 0.5175 0.5175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21686.73597596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80622375 PAW double counting = 19021.91630636 -18877.48610223 entropy T*S EENTRO = 0.04017588 eigenvalues EBANDS = -2137.54298475 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04443500 eV energy without entropy = -383.08461088 energy(sigma->0) = -383.05782696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6050018E-02 (-0.1310542E-03) number of electron 184.0000045 magnetization augmentation part 6.1489763 magnetization Broyden mixing: rms(total) = 0.10667E-01 rms(broyden)= 0.10660E-01 rms(prec ) = 0.11860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4050 5.3358 2.5281 2.5281 1.0354 1.0354 1.1083 1.1083 1.0720 0.7319 0.7319 0.7087 0.7087 0.5187 0.5187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21688.18251948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80453827 PAW double counting = 19025.34502800 -18880.91466423 entropy T*S EENTRO = 0.04005913 eigenvalues EBANDS = -2136.10084865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05048502 eV energy without entropy = -383.09054415 energy(sigma->0) = -383.06383806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3076876E-02 (-0.3421508E-04) number of electron 184.0000045 magnetization augmentation part 6.1492285 magnetization Broyden mixing: rms(total) = 0.69856E-02 rms(broyden)= 0.69813E-02 rms(prec ) = 0.79243E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4312 5.8139 2.5120 2.5120 1.0802 1.0802 1.1449 1.1449 1.1514 0.7453 0.7453 0.8780 0.8780 0.7471 0.5177 0.5177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21688.85083712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80378715 PAW double counting = 19030.40074451 -18885.97012828 entropy T*S EENTRO = 0.03988653 eigenvalues EBANDS = -2135.43493663 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05356190 eV energy without entropy = -383.09344843 energy(sigma->0) = -383.06685741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5131224E-02 (-0.4130473E-04) number of electron 184.0000045 magnetization augmentation part 6.1490751 magnetization Broyden mixing: rms(total) = 0.52579E-02 rms(broyden)= 0.52292E-02 rms(prec ) = 0.59839E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4910 6.2738 2.8120 2.3252 1.8462 1.1730 1.1730 1.1920 1.1920 0.7442 0.7442 0.8662 0.8662 0.9173 0.6967 0.5173 0.5173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21689.54937319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79291295 PAW double counting = 19034.21484844 -18889.78224780 entropy T*S EENTRO = 0.03952023 eigenvalues EBANDS = -2134.73227570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05869312 eV energy without entropy = -383.09821335 energy(sigma->0) = -383.07186653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4690554E-02 (-0.2728887E-04) number of electron 184.0000045 magnetization augmentation part 6.1489128 magnetization Broyden mixing: rms(total) = 0.24195E-02 rms(broyden)= 0.24168E-02 rms(prec ) = 0.28218E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5256 6.9590 3.1315 2.3239 1.7059 1.7059 1.2910 1.0121 1.0121 0.7489 0.7489 0.9556 0.9556 0.8264 0.8264 0.6971 0.5173 0.5173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21690.28788859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78695297 PAW double counting = 19038.14927079 -18893.71667508 entropy T*S EENTRO = 0.03960583 eigenvalues EBANDS = -2133.99257154 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06338367 eV energy without entropy = -383.10298950 energy(sigma->0) = -383.07658562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1752948E-02 (-0.7648922E-05) number of electron 184.0000045 magnetization augmentation part 6.1487647 magnetization Broyden mixing: rms(total) = 0.24771E-02 rms(broyden)= 0.24736E-02 rms(prec ) = 0.28051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5721 7.1904 3.6584 2.3882 2.3882 1.2426 1.2426 1.2216 1.2216 0.7455 0.7455 1.0316 0.9254 0.9254 0.8428 0.8428 0.5172 0.5172 0.6509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21690.60894815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78373411 PAW double counting = 19037.96014424 -18893.52749750 entropy T*S EENTRO = 0.03957179 eigenvalues EBANDS = -2133.67006307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06513662 eV energy without entropy = -383.10470841 energy(sigma->0) = -383.07832722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2113750E-02 (-0.1213219E-04) number of electron 184.0000045 magnetization augmentation part 6.1487591 magnetization Broyden mixing: rms(total) = 0.12421E-02 rms(broyden)= 0.12388E-02 rms(prec ) = 0.14422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6060 7.6123 4.2326 2.4612 2.4612 1.4807 1.4807 1.0256 1.0256 1.1467 1.0499 1.0499 0.7455 0.7455 0.7977 0.7977 0.5172 0.5172 0.7163 0.6507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21690.81226803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77996554 PAW double counting = 19038.73506230 -18894.30259731 entropy T*S EENTRO = 0.03958466 eigenvalues EBANDS = -2133.46491948 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06725037 eV energy without entropy = -383.10683503 energy(sigma->0) = -383.08044526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7346434E-03 (-0.3438236E-05) number of electron 184.0000045 magnetization augmentation part 6.1487072 magnetization Broyden mixing: rms(total) = 0.12809E-02 rms(broyden)= 0.12800E-02 rms(prec ) = 0.14350E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5944 7.7498 4.2872 2.4480 2.4480 1.6267 1.6267 1.0333 1.0333 1.1065 1.0738 1.0738 0.7459 0.7459 0.7922 0.7922 0.8193 0.8193 0.5172 0.5172 0.6318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21690.94009169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77955752 PAW double counting = 19038.93010150 -18894.49783259 entropy T*S EENTRO = 0.03958519 eigenvalues EBANDS = -2133.33722690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06798502 eV energy without entropy = -383.10757021 energy(sigma->0) = -383.08118008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3155109E-03 (-0.5996556E-06) number of electron 184.0000045 magnetization augmentation part 6.1487117 magnetization Broyden mixing: rms(total) = 0.78900E-03 rms(broyden)= 0.78866E-03 rms(prec ) = 0.90731E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6801 8.3020 4.8337 2.6977 2.6977 1.6915 1.6915 1.3163 1.3163 0.7459 0.7459 1.0798 1.0798 0.9897 0.9897 0.8155 0.8155 0.8997 0.8997 0.5172 0.5172 0.6390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21690.98466823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77977671 PAW double counting = 19038.30252396 -18893.87025537 entropy T*S EENTRO = 0.03958522 eigenvalues EBANDS = -2133.29318478 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06830053 eV energy without entropy = -383.10788575 energy(sigma->0) = -383.08149560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5068605E-03 (-0.2883952E-05) number of electron 184.0000045 magnetization augmentation part 6.1487335 magnetization Broyden mixing: rms(total) = 0.41990E-03 rms(broyden)= 0.41559E-03 rms(prec ) = 0.47125E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6683 8.3895 5.1739 2.8823 2.5038 1.7678 1.7678 1.3323 1.3323 0.7461 0.7461 1.0654 1.0654 1.0114 1.0114 0.8935 0.8935 0.8207 0.8207 0.5172 0.5172 0.8051 0.6403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21691.05284333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77967736 PAW double counting = 19037.05829633 -18892.62597067 entropy T*S EENTRO = 0.03960924 eigenvalues EBANDS = -2133.22549827 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06880739 eV energy without entropy = -383.10841663 energy(sigma->0) = -383.08201047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6851455E-04 (-0.2896258E-06) number of electron 184.0000045 magnetization augmentation part 6.1487081 magnetization Broyden mixing: rms(total) = 0.44285E-03 rms(broyden)= 0.44249E-03 rms(prec ) = 0.49428E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6672 8.4432 5.3253 2.9390 2.5774 1.8566 1.5829 1.3712 1.3712 1.0817 1.0817 1.1367 1.1367 0.7459 0.7459 0.5172 0.5172 0.8081 0.8081 0.9814 0.9814 0.8499 0.8499 0.6369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21691.06753703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77999300 PAW double counting = 19037.33050540 -18892.89825911 entropy T*S EENTRO = 0.03961381 eigenvalues EBANDS = -2133.21111392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06887590 eV energy without entropy = -383.10848971 energy(sigma->0) = -383.08208051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.7365856E-04 (-0.1882114E-06) number of electron 184.0000045 magnetization augmentation part 6.1486956 magnetization Broyden mixing: rms(total) = 0.37016E-03 rms(broyden)= 0.37014E-03 rms(prec ) = 0.41644E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7397 8.5998 5.9505 3.4544 2.5133 2.5133 1.7919 1.7919 1.2566 1.2566 0.7460 0.7460 0.9996 0.9996 1.0795 1.0795 1.0594 0.8123 0.8123 0.9116 0.9116 0.5172 0.5172 0.7963 0.6377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21691.07066579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77980985 PAW double counting = 19037.47848646 -18893.04623687 entropy T*S EENTRO = 0.03961433 eigenvalues EBANDS = -2133.20787948 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06894956 eV energy without entropy = -383.10856389 energy(sigma->0) = -383.08215434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.6414508E-04 (-0.2841377E-06) number of electron 184.0000045 magnetization augmentation part 6.1487001 magnetization Broyden mixing: rms(total) = 0.15029E-03 rms(broyden)= 0.14942E-03 rms(prec ) = 0.16445E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7328 8.6370 6.1435 3.5117 2.5170 2.5170 1.9072 1.9072 1.1778 1.1778 1.1153 1.1153 0.7460 0.7460 1.1004 1.1004 0.5172 0.5172 0.8172 0.8172 0.9333 0.9333 1.0362 0.8458 0.8458 0.6374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21691.07587566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77970789 PAW double counting = 19037.66273856 -18893.23049097 entropy T*S EENTRO = 0.03960429 eigenvalues EBANDS = -2133.20261977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06901370 eV energy without entropy = -383.10861799 energy(sigma->0) = -383.08221513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1415884E-04 (-0.7045866E-07) number of electron 184.0000045 magnetization augmentation part 6.1486985 magnetization Broyden mixing: rms(total) = 0.10040E-03 rms(broyden)= 0.10009E-03 rms(prec ) = 0.11046E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7334 8.6558 6.3006 3.6492 2.4477 2.4477 2.0375 1.6987 1.3224 1.3224 1.3726 1.3726 0.7460 0.7460 1.0565 1.0565 0.5172 0.5172 1.0501 1.0501 0.8197 0.8197 0.8956 0.8956 0.8173 0.8173 0.6374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21691.07561381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77967332 PAW double counting = 19037.70248142 -18893.27023409 entropy T*S EENTRO = 0.03959846 eigenvalues EBANDS = -2133.20285512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06902786 eV energy without entropy = -383.10862633 energy(sigma->0) = -383.08222735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1258212E-04 (-0.6465196E-07) number of electron 184.0000045 magnetization augmentation part 6.1486947 magnetization Broyden mixing: rms(total) = 0.11865E-03 rms(broyden)= 0.11845E-03 rms(prec ) = 0.13101E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7262 8.7028 6.3563 3.8168 2.5362 2.2561 2.2561 1.6891 1.6891 1.2258 1.2258 1.1428 1.1428 0.7460 0.7460 1.1250 1.1250 0.9447 0.9447 1.0631 0.5172 0.5172 0.8125 0.8125 0.8883 0.8883 0.7991 0.6375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21691.07548700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77961122 PAW double counting = 19037.68773308 -18893.25546530 entropy T*S EENTRO = 0.03959244 eigenvalues EBANDS = -2133.20294683 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06904045 eV energy without entropy = -383.10863289 energy(sigma->0) = -383.08223793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4934584E-05 (-0.2224612E-07) number of electron 184.0000045 magnetization augmentation part 6.1486947 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.71621636 -Hartree energ DENC = -21691.07808332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77958077 PAW double counting = 19037.60513053 -18893.17284998 entropy T*S EENTRO = 0.03959332 eigenvalues EBANDS = -2133.20033865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06904538 eV energy without entropy = -383.10863870 energy(sigma->0) = -383.08224315 -------------------------------------------------------------------------------------------------------- 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 -57.5270 2 -57.3593 3 -57.9266 4 -57.6689 5 -57.4714 6 -58.0692 7 -92.9874 8 -93.4745 9 -92.9438 10 -92.7026 11 -92.6729 12 -93.2056 13 -93.6232 14 -93.1687 15 -92.7718 16 -92.8716 17 -79.2977 18 -79.6135 19 -80.3824 20 -80.1982 21 -79.7152 22 -79.8919 23 -80.5638 24 -80.3173 25 -71.8770 26 -72.1472 27 -72.1110 28 -71.9438 29 -72.4155 30 -72.1993 31 -41.6455 32 -41.5497 33 -43.3514 34 -41.1555 35 -41.1090 36 -41.2170 37 -41.7257 38 -41.7602 39 -41.6927 40 -44.7094 41 -44.6490 42 -39.6578 43 -39.6806 44 -39.7266 45 -39.5767 46 -39.6686 47 -39.7641 48 -42.8244 49 -42.8487 50 -42.8870 51 -42.8539 52 -41.8652 53 -41.8113 54 -43.7438 55 -41.4061 56 -41.4890 57 -41.5939 58 -41.8560 59 -41.8848 60 -41.8315 61 -44.8831 62 -44.7595 63 -39.9625 64 -39.9004 65 -39.8116 66 -39.8315 67 -39.7557 68 -39.8763 69 -43.1803 70 -43.1917 71 -42.8948 72 -42.9069 E-fermi : -5.0989 XC(G=0): -1.0189 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1231 2.00000 2 -24.9577 2.00000 3 -24.5631 2.00000 4 -24.4023 2.00000 5 -24.3190 2.00000 6 -23.9876 2.00000 7 -23.7914 2.00000 8 -23.4532 2.00000 9 -20.6446 2.00000 10 -20.5824 2.00000 11 -20.3217 2.00000 12 -20.2734 2.00000 13 -19.5635 2.00000 14 -19.4454 2.00000 15 -17.3886 2.00000 16 -17.1804 2.00000 17 -16.8987 2.00000 18 -16.6442 2.00000 19 -16.4858 2.00000 20 -16.2142 2.00000 21 -13.7864 2.00000 22 -13.5365 2.00000 23 -13.4404 2.00000 24 -13.1538 2.00000 25 -12.8111 2.00000 26 -12.7446 2.00000 27 -12.6175 2.00000 28 -12.4610 2.00000 29 -12.3289 2.00000 30 -12.0427 2.00000 31 -11.7991 2.00000 32 -11.5856 2.00000 33 -11.5262 2.00000 34 -11.3126 2.00000 35 -11.2597 2.00000 36 -11.1973 2.00000 37 -10.6296 2.00000 38 -10.4742 2.00000 39 -10.3436 2.00000 40 -10.1327 2.00000 41 -10.0957 2.00000 42 -9.9122 2.00000 43 -9.8735 2.00000 44 -9.7393 2.00000 45 -9.7250 2.00000 46 -9.6897 2.00000 47 -9.5773 2.00000 48 -9.5133 2.00000 49 -9.4532 2.00000 50 -9.3960 2.00000 51 -9.3441 2.00000 52 -9.2965 2.00000 53 -9.1374 2.00000 54 -9.0356 2.00000 55 -9.0130 2.00000 56 -8.8977 2.00000 57 -8.8455 2.00000 58 -8.7149 2.00000 59 -8.6301 2.00000 60 -8.5666 2.00000 61 -8.5001 2.00000 62 -8.4064 2.00000 63 -8.2196 2.00000 64 -8.1925 2.00000 65 -8.1263 2.00000 66 -8.0050 2.00000 67 -7.9295 2.00000 68 -7.8514 2.00000 69 -7.8378 2.00000 70 -7.7389 2.00000 71 -7.5640 2.00000 72 -7.5165 2.00000 73 -7.4201 2.00000 74 -7.3100 2.00000 75 -7.2633 2.00000 76 -7.1318 2.00000 77 -7.0090 2.00000 78 -6.9683 2.00000 79 -6.9462 2.00000 80 -6.8602 2.00000 81 -6.7776 2.00000 82 -6.7357 2.00000 83 -6.6572 2.00000 84 -6.4741 2.00000 85 -6.1307 2.00000 86 -6.0858 2.00000 87 -5.8619 2.00000 88 -5.7863 2.00001 89 -5.5667 2.00461 90 -5.3308 2.06950 91 -5.2763 2.01823 92 -5.2355 1.90765 93 -0.8523 -0.00000 94 -0.7276 -0.00000 95 -0.4276 -0.00000 96 -0.2647 -0.00000 97 -0.1859 -0.00000 98 -0.1258 -0.00000 99 -0.0117 -0.00000 100 0.0272 -0.00000 101 0.1813 -0.00000 102 0.2300 0.00000 103 0.2754 0.00000 104 0.3612 0.00000 105 0.3813 0.00000 106 0.4194 0.00000 107 0.5081 0.00000 108 0.5572 0.00000 109 0.5942 0.00000 110 0.6437 0.00000 111 0.6669 0.00000 112 0.6784 0.00000 113 0.7039 0.00000 114 0.7244 0.00000 115 0.7714 0.00000 116 0.7956 0.00000 117 0.8117 0.00000 118 0.8436 0.00000 119 0.8531 0.00000 120 0.8900 0.00000 121 0.9084 0.00000 122 0.9311 0.00000 123 0.9797 0.00000 124 1.0591 0.00000 125 1.0738 0.00000 126 1.0888 0.00000 127 1.1231 0.00000 128 1.1446 0.00000 129 1.1670 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.532 17.993 0.002 0.004 -0.002 -0.006 -0.013 0.005 0.001 0.002 -4.313 0.001 -0.003 8.440 -0.003 0.005 0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002 -0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.429 -0.004 -0.006 8.440 -0.003 0.005 -18.651 0.005 -0.010 -0.010 -0.013 -0.003 8.436 -0.002 0.005 -18.642 0.003 0.004 0.005 0.005 -0.002 8.429 -0.010 0.003 -18.629 total augmentation occupancy for first ion, spin component: 1 7.243 -3.067 0.100 0.200 -0.040 0.015 0.031 -0.007 -3.067 1.327 -0.076 -0.158 0.039 -0.008 -0.017 0.004 0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005 0.200 -0.158 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.040 0.039 -0.005 0.001 1.600 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4806.72679 4663.15941 5863.81747 718.51727 -479.84624 1221.18991 Hartree 6766.75707 6788.73563 8135.60196 623.45754 -405.59023 1173.94547 E(xc) -724.19169 -724.70758 -724.47933 0.21147 -0.29493 -0.01676 Local -13563.09320-13440.57077-15969.58151 -1336.26342 863.81839 -2398.45883 n-local -66.43163 -61.71127 -63.72335 -0.28623 -0.32731 -1.61273 augment 10.90472 10.09778 10.01871 -0.33922 1.45346 -0.00302 Kinetic 2750.29573 2743.18434 2725.39357 -3.24936 21.24720 7.71152 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.2694685 -9.0497114 -10.1897364 2.0480365 0.4603454 2.7555633 in kB -1.1160889 -1.6110269 -1.8139739 0.3645908 0.0819505 0.4905446 external PRESSURE = -1.5136966 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 ----------------------------------------------------------------------------------------------- 0.105E+03 -.310E+02 -.107E+03 -.103E+03 0.296E+02 0.103E+03 -.122E+01 0.139E+01 0.330E+01 -.196E-03 -.154E-04 0.743E-04 0.637E+02 0.184E+03 0.284E+02 -.634E+02 -.181E+03 -.281E+02 -.323E+00 -.306E+01 -.269E+00 -.141E-03 -.204E-03 -.604E-04 0.159E+03 0.112E+03 0.250E+02 -.157E+03 -.109E+03 -.248E+02 -.167E+01 -.260E+01 -.247E+00 -.126E-03 -.315E-05 -.105E-04 -.144E+03 -.349E+02 -.105E+03 0.142E+03 0.355E+02 0.102E+03 0.251E+01 -.587E+00 0.241E+01 0.153E-03 -.640E-04 0.428E-04 0.484E+02 -.799E+02 -.117E+03 -.450E+02 0.799E+02 0.116E+03 -.277E+01 -.346E+00 0.603E+00 0.405E-03 0.850E-05 0.281E-03 0.497E+02 -.155E+03 -.627E+02 -.476E+02 0.153E+03 0.615E+02 -.213E+01 0.165E+01 0.120E+01 0.983E-04 0.331E-04 0.884E-04 0.914E+02 0.555E+02 -.801E-02 -.934E+02 -.572E+02 -.146E+01 0.203E+01 0.171E+01 0.143E+01 -.209E-03 -.706E-04 -.418E-04 0.122E+03 0.231E+02 -.213E+02 -.122E+03 -.259E+02 0.230E+02 0.116E+00 0.288E+01 -.170E+01 -.113E-03 -.430E-04 -.882E-05 -.962E+01 -.161E+03 0.256E+02 0.111E+02 0.163E+03 -.270E+02 -.153E+01 -.234E+01 0.139E+01 -.627E-03 0.479E-03 -.153E-03 -.315E+02 0.106E+03 0.765E+02 0.331E+02 -.106E+03 -.776E+02 -.204E+01 -.596E+00 0.743E+00 0.704E-03 -.745E-03 -.229E-03 0.270E+02 0.166E+03 -.835E+02 -.272E+02 -.168E+03 0.844E+02 0.157E+00 0.197E+01 -.775E+00 -.249E-03 -.607E-03 0.646E-03 -.618E+02 -.537E+02 -.438E+02 0.600E+02 0.572E+02 0.455E+02 0.139E+01 -.353E+01 -.111E+01 0.345E-03 -.256E-03 -.439E-04 -.456E+02 -.948E+02 -.543E+02 0.439E+02 0.944E+02 0.570E+02 0.178E+01 0.471E+00 -.265E+01 0.657E-04 -.354E-04 -.144E-04 -.220E+03 0.106E+03 0.519E+02 0.222E+03 -.108E+03 -.534E+02 -.208E+01 0.205E+01 0.151E+01 -.155E-03 -.634E-03 -.511E-04 0.443E+02 0.110E+03 0.937E+02 -.461E+02 -.110E+03 -.953E+02 0.186E+01 0.229E+00 0.162E+01 0.102E-02 -.780E-03 -.475E-04 0.605E+02 0.120E+03 -.106E+03 -.622E+02 -.120E+03 0.107E+03 0.155E+01 0.121E+00 -.217E+01 0.439E-03 -.265E-03 -.450E-03 -.756E+02 -.645E+02 0.264E+03 0.112E+03 0.617E+02 -.274E+03 -.360E+02 0.280E+01 0.104E+02 -.185E-03 -.200E-04 -.295E-03 0.901E+02 -.564E+02 -.105E+03 -.967E+02 0.535E+02 0.123E+03 0.655E+01 0.297E+01 -.179E+02 -.627E-03 0.635E-04 -.581E-04 0.723E+02 -.112E+03 0.243E+03 -.385E+02 0.103E+03 -.242E+03 -.339E+02 0.856E+01 -.175E+01 -.126E-03 -.673E-04 -.186E-03 0.241E+03 -.228E+03 -.519E+02 -.225E+03 0.261E+03 0.433E+02 -.159E+02 -.331E+02 0.859E+01 -.213E-03 -.116E-03 0.163E-03 -.435E+02 0.129E+02 0.301E+03 0.265E+02 -.415E+02 -.319E+03 0.170E+02 0.285E+02 0.177E+02 0.456E-03 -.261E-03 -.362E-03 -.228E+03 0.485E+02 -.802E+02 0.232E+03 -.474E+02 0.946E+02 -.388E+01 -.961E+00 -.145E+02 0.226E-03 -.826E-03 -.323E-04 -.923E+02 -.124E+03 0.255E+03 0.818E+02 0.909E+02 -.261E+03 0.106E+02 0.328E+02 0.562E+01 0.175E-03 -.615E-04 -.271E-03 -.316E+03 -.176E+03 -.267E+02 0.343E+03 0.162E+03 0.348E+01 -.265E+02 0.140E+02 0.232E+02 0.360E-05 -.252E-04 0.100E-03 0.122E+02 0.558E+02 -.132E+02 -.123E+02 -.571E+02 0.139E+02 0.557E+00 0.142E+01 -.990E+00 -.330E-03 -.465E-03 0.628E-04 0.106E+03 0.419E+02 -.209E+03 -.105E+03 -.570E+02 0.212E+03 -.109E+01 0.152E+02 -.323E+01 -.233E-03 -.107E-03 0.549E-03 0.469E+02 -.130E+03 0.947E+02 -.636E+02 0.133E+03 -.103E+03 0.164E+02 -.250E+01 0.892E+01 0.117E-02 0.106E-03 0.179E-03 -.559E+02 0.138E+03 0.731E+00 0.548E+02 -.138E+03 -.325E+00 0.124E+01 0.819E+00 -.121E+00 0.525E-03 -.840E-03 -.321E-03 -.799E+02 0.834E+02 -.216E+03 0.668E+02 -.886E+02 0.222E+03 0.130E+02 0.515E+01 -.528E+01 0.169E-03 -.253E-03 -.356E-03 -.787E+02 0.188E+03 0.103E+03 0.647E+02 -.190E+03 -.110E+03 0.141E+02 0.145E+01 0.618E+01 -.227E-03 0.481E-04 -.221E-04 0.454E+02 0.278E+02 -.719E+02 -.471E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.488E-04 -.399E-05 0.329E-04 0.107E+02 -.738E+02 -.428E+02 -.957E+01 0.787E+02 0.445E+02 -.113E+01 -.484E+01 -.178E+01 -.425E-04 0.865E-05 0.264E-04 0.469E+02 -.465E+02 0.778E+02 -.530E+02 0.499E+02 -.817E+02 0.615E+01 -.337E+01 0.395E+01 -.439E-04 0.746E-05 -.499E-04 0.281E+02 0.635E+02 -.495E+02 -.289E+02 -.658E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 -.311E-04 -.530E-04 0.543E-05 -.345E+02 0.603E+02 0.342E+02 0.391E+02 -.622E+02 -.361E+02 -.465E+01 0.190E+01 0.197E+01 -.109E-04 -.701E-04 -.300E-04 0.508E+02 0.584E+02 0.413E+02 -.546E+02 -.601E+02 -.446E+02 0.386E+01 0.171E+01 0.327E+01 -.223E-04 -.418E-04 -.200E-04 0.729E+02 0.143E+02 0.469E+02 -.768E+02 -.138E+02 -.505E+02 0.388E+01 -.553E+00 0.367E+01 -.117E-04 -.325E-05 0.366E-06 0.578E+02 0.405E+02 -.475E+02 -.601E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.245E-04 0.666E-05 0.845E-05 0.418E+01 0.677E+02 0.278E+02 -.927E+00 -.717E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.258E-04 -.165E-05 -.901E-05 0.656E+02 -.600E+02 0.934E+02 -.702E+02 0.640E+02 -.991E+02 0.459E+01 -.399E+01 0.566E+01 -.272E-05 -.222E-04 -.151E-04 0.114E+03 0.288E+00 -.450E+02 -.122E+03 -.217E+01 0.484E+02 0.737E+01 0.187E+01 -.337E+01 -.402E-04 -.182E-04 0.362E-04 -.813E+01 -.346E+02 0.501E+02 0.916E+01 0.354E+02 -.531E+02 -.107E+01 -.873E+00 0.289E+01 -.585E-04 0.754E-04 -.139E-03 0.114E+02 -.632E+02 -.282E+02 -.114E+02 0.657E+02 0.301E+02 0.514E-01 -.244E+01 -.191E+01 -.775E-04 0.122E-03 0.576E-04 -.631E+01 0.394E+02 -.962E+01 0.783E+01 -.413E+02 0.112E+02 -.151E+01 0.202E+01 -.164E+01 0.220E-03 -.201E-03 0.551E-04 -.284E+01 0.245E+02 0.587E+02 0.293E+01 -.253E+02 -.615E+02 -.214E+00 0.719E+00 0.292E+01 0.102E-03 -.150E-03 -.174E-03 0.286E+02 0.607E+02 -.214E+01 -.306E+02 -.629E+02 0.847E+00 0.197E+01 0.206E+01 0.130E+01 -.487E-04 -.132E-03 0.202E-04 -.136E+02 0.446E+02 -.339E+02 0.161E+02 -.461E+02 0.351E+02 -.250E+01 0.144E+01 -.122E+01 0.627E-04 -.127E-03 0.884E-04 0.876E+02 -.191E+02 -.267E+02 -.942E+02 0.214E+02 0.255E+02 0.668E+01 -.223E+01 0.116E+01 -.646E-05 -.214E-04 0.815E-04 -.171E+02 -.433E+02 -.797E+02 0.204E+02 0.474E+02 0.843E+02 -.337E+01 -.419E+01 -.467E+01 -.429E-04 -.313E-04 0.491E-04 -.409E+02 -.344E+02 0.661E+02 0.470E+02 0.363E+02 -.705E+02 -.586E+01 -.182E+01 0.405E+01 0.364E-03 0.870E-04 -.205E-03 0.126E+02 -.562E+02 -.608E+02 -.122E+02 0.594E+02 0.671E+02 -.682E+00 -.312E+01 -.641E+01 0.130E-03 0.179E-03 0.304E-03 -.218E+02 -.112E+02 -.865E+02 0.211E+02 0.113E+02 0.918E+02 0.778E+00 -.204E-01 -.524E+01 0.253E-04 -.113E-04 0.380E-04 -.967E+02 0.160E+02 -.747E+01 0.102E+03 -.179E+02 0.665E+01 -.496E+01 0.192E+01 0.879E+00 0.207E-04 -.352E-04 -.417E-05 -.390E+02 -.632E+02 0.780E+02 0.421E+02 0.702E+02 -.812E+02 -.308E+01 -.683E+01 0.310E+01 0.477E-04 -.296E-04 -.533E-04 0.109E+02 -.689E+01 -.855E+02 -.110E+02 0.605E+01 0.908E+02 0.299E+00 0.106E+01 -.526E+01 0.637E-04 -.258E-04 0.128E-03 0.266E+02 0.282E+02 -.860E+00 -.295E+02 -.326E+02 -.146E+01 0.258E+01 0.434E+01 0.240E+01 0.157E-03 -.101E-03 0.631E-04 0.385E+02 -.700E+02 -.959E+01 -.410E+02 0.747E+02 0.844E+01 0.248E+01 -.468E+01 0.122E+01 0.568E-04 0.955E-04 0.501E-04 0.103E+02 -.829E+02 0.141E+02 -.105E+02 0.878E+02 -.162E+02 0.175E+00 -.492E+01 0.213E+01 0.155E-04 -.589E-05 0.196E-04 0.322E+01 -.368E+02 -.737E+02 -.299E+01 0.373E+02 0.790E+02 -.222E+00 -.566E+00 -.533E+01 0.203E-04 0.670E-05 0.468E-04 0.612E+02 -.170E+02 -.113E+00 -.659E+02 0.147E+02 -.995E+00 0.476E+01 0.231E+01 0.110E+01 0.263E-04 0.164E-04 0.188E-04 -.364E+02 -.897E+02 0.874E+02 0.384E+02 0.960E+02 -.924E+02 -.202E+01 -.628E+01 0.505E+01 0.130E-04 -.333E-04 -.366E-04 -.383E+02 -.908E+02 -.712E+02 0.387E+02 0.968E+02 0.769E+02 -.323E+00 -.603E+01 -.570E+01 -.914E-06 0.999E-05 0.448E-04 -.491E+02 0.155E+02 0.523E+02 0.498E+02 -.157E+02 -.553E+02 -.718E+00 0.148E+00 0.300E+01 -.258E-04 -.139E-03 0.281E-04 -.738E+02 0.262E+02 -.193E+02 0.763E+02 -.270E+02 0.210E+02 -.245E+01 0.827E+00 -.172E+01 -.613E-04 -.859E-04 -.449E-04 0.354E+02 0.476E+02 0.133E+01 -.381E+02 -.489E+02 -.335E+00 0.263E+01 0.135E+01 -.986E+00 0.238E-03 -.611E-04 -.440E-04 0.464E+01 0.331E+01 0.550E+02 -.520E+01 -.144E+01 -.576E+02 0.544E+00 -.180E+01 0.252E+01 0.171E-03 -.189E-03 0.740E-04 0.308E+02 -.194E+00 -.321E+02 -.331E+02 0.216E+01 0.324E+02 0.232E+01 -.201E+01 -.192E+00 0.136E-03 -.926E-04 -.679E-06 0.159E+02 0.599E+02 -.259E+02 -.170E+02 -.627E+02 0.263E+02 0.112E+01 0.287E+01 -.368E+00 0.108E-03 -.621E-05 -.994E-04 -.307E+02 -.577E+02 -.569E+02 0.320E+02 0.649E+02 0.587E+02 -.129E+01 -.701E+01 -.173E+01 0.269E-04 -.464E-04 -.389E-04 -.782E+02 0.585E+02 -.461E+02 0.842E+02 -.629E+02 0.477E+02 -.579E+01 0.426E+01 -.154E+01 0.848E-05 -.254E-04 -.786E-04 -.717E+02 0.123E+02 0.649E+02 0.767E+02 -.108E+02 -.695E+02 -.510E+01 -.153E+01 0.469E+01 -.430E-03 -.913E-04 0.408E-03 -.365E+02 0.838E+02 -.325E+02 0.384E+02 -.890E+02 0.367E+02 -.194E+01 0.529E+01 -.426E+01 -.176E-03 0.486E-03 -.328E-03 ----------------------------------------------------------------------------------------------- 0.356E+02 -.542E+02 -.341E+02 0.639E-12 0.242E-12 0.377E-12 -.355E+02 0.542E+02 0.341E+02 0.298E-02 -.678E-02 -.512E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.63320 10.51533 5.03612 -0.019968 0.012988 0.013513 8.19184 7.91165 4.30404 -0.001851 0.004101 0.002452 4.28566 9.09107 3.55511 0.002027 0.004636 -0.000567 19.21700 12.81782 7.15432 0.101212 -0.042439 -0.036573 16.39535 11.68478 7.28594 0.548304 -0.348058 0.040278 17.67584 15.54177 7.15129 0.002546 0.007645 -0.008006 8.25115 9.77639 4.41001 -0.021012 -0.028266 -0.037447 5.23340 10.68479 3.82166 -0.003943 0.016492 -0.008480 10.98964 10.76513 5.54500 -0.035413 -0.137443 0.043022 13.62411 9.45583 5.51540 -0.451649 -0.302704 -0.326513 11.41828 8.40860 7.42244 -0.067538 0.091963 0.088439 18.06360 11.54409 6.45469 -0.417175 -0.038913 0.523642 19.10645 14.53885 6.47784 0.096473 0.065916 0.034289 18.90138 8.46626 6.38051 -0.060864 -0.101535 -0.027237 16.94990 6.44505 5.32515 0.098072 -0.246029 -0.035824 16.80005 7.35923 8.25588 -0.190957 0.006009 -0.332940 8.62757 10.43575 2.94094 0.004385 -0.017524 0.001409 9.44530 10.18445 5.47337 -0.045062 0.061626 0.020376 5.96764 11.20516 2.40753 -0.002237 -0.000231 0.018059 4.17124 11.90618 4.22625 0.012691 -0.006570 0.001112 17.89972 11.69791 4.81824 -0.044500 -0.082110 -0.007913 18.59072 10.02291 6.79652 0.116805 0.149373 0.006972 18.97602 14.31674 4.82343 0.012581 -0.002542 -0.032086 20.53286 15.36495 6.71435 0.027675 0.095396 -0.007915 12.00283 9.48800 6.18081 0.395271 0.081501 -0.311583 10.54850 9.17252 8.70343 -0.043426 0.030234 0.031727 14.12541 11.09841 5.48901 -0.326698 0.133201 0.298730 17.53615 7.42611 6.65042 0.081453 0.139058 0.284999 17.86096 7.73679 9.55113 -0.106051 -0.041314 -0.021683 17.99805 5.18647 4.76129 0.074648 -0.014847 0.021925 6.28436 9.94325 5.91347 0.002791 0.005244 -0.006994 6.86872 11.53245 5.39853 -0.000234 -0.012328 -0.008287 7.86296 10.83982 2.48028 -0.012102 0.004959 -0.011265 8.03676 7.45167 5.29150 -0.003554 -0.004271 0.000570 9.14333 7.53064 3.90253 -0.004500 0.000603 0.002434 7.38838 7.57042 3.63332 0.000463 0.001143 0.001315 3.49020 9.21534 2.80438 -0.001363 0.003261 -0.002464 3.81939 8.73669 4.48807 -0.000917 0.004816 -0.002007 4.95730 8.29455 3.20110 -0.002238 -0.006246 -0.002062 5.41115 11.66420 1.75900 -0.010612 0.006246 -0.005068 3.31985 11.65922 4.61707 -0.008902 -0.013111 0.006225 11.48202 11.15802 4.20086 -0.038799 0.001389 -0.053596 10.96221 11.93564 6.46633 0.001459 0.043635 0.013877 14.38787 8.45295 6.33274 0.000727 0.127654 -0.066580 13.72552 9.07756 4.06317 -0.118302 -0.156019 0.162707 10.48100 7.43312 6.81410 -0.097204 -0.130861 0.005649 12.61002 7.73398 8.00325 0.022977 -0.033826 0.023307 9.59940 9.50459 8.53237 0.097417 -0.023122 0.030739 11.03177 9.78417 9.36080 -0.059415 -0.048979 -0.062852 14.94289 11.33774 4.94249 0.223171 0.104396 -0.383661 14.23183 11.53172 6.40656 -0.214683 0.080269 -0.155873 19.05078 12.82923 8.24362 0.098508 0.018238 0.026132 20.22815 12.43602 6.96884 0.329459 0.106085 0.056438 18.27876 12.52893 4.46774 0.005631 0.118840 -0.060624 16.35029 11.48230 8.36580 0.254759 0.219589 0.007091 15.88447 10.84707 6.81096 -0.307259 -0.087506 0.080183 15.89006 12.62320 7.03777 -0.112171 0.090910 0.066542 17.65266 16.55102 6.71043 0.006429 -0.017463 0.001064 17.73658 15.65369 8.24535 0.008094 -0.003360 -0.003853 16.71296 15.06091 6.92401 -0.007512 -0.008653 -0.005333 19.21335 15.06550 4.25400 -0.003465 0.004021 -0.020968 20.54159 16.06410 7.38545 0.009721 0.014857 -0.010147 19.24331 8.37152 4.93082 0.021006 -0.016908 -0.038984 20.07476 8.06574 7.20425 0.038638 -0.041078 0.023283 15.69977 5.80434 5.81914 -0.030950 -0.004371 0.011847 16.70644 7.29959 4.13618 -0.020956 0.066569 -0.074528 15.68574 8.35075 8.35725 0.074327 -0.044591 0.046208 16.28084 5.97226 8.42665 0.016086 -0.012722 0.032487 18.04929 8.70433 9.77899 0.037672 0.211633 0.074947 18.66363 7.15659 9.75232 0.238133 -0.154535 0.081470 18.74185 5.41201 4.09933 -0.112089 -0.035477 0.099272 18.28831 4.43022 5.38416 -0.056044 0.131455 -0.114817 ----------------------------------------------------------------------------------- total drift: 0.067805 -0.041993 0.046834 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0690453802 eV energy without entropy= -383.1086386970 energy(sigma->0) = -383.08224315 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.176 2 0.672 1.504 0.017 2.193 3 0.672 1.504 0.017 2.193 4 0.673 1.508 0.014 2.195 5 0.674 1.519 0.018 2.211 6 0.671 1.504 0.017 2.193 7 0.667 0.961 0.335 1.963 8 0.672 0.958 0.317 1.947 9 0.679 0.961 0.266 1.906 10 0.681 0.985 0.237 1.903 11 0.680 0.987 0.239 1.906 12 0.667 0.972 0.344 1.982 13 0.673 0.963 0.321 1.956 14 0.674 0.968 0.276 1.918 15 0.679 0.982 0.237 1.899 16 0.680 0.980 0.235 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.951 0.010 4.205 22 1.234 2.981 0.004 4.219 23 1.242 2.953 0.010 4.205 24 1.245 2.945 0.010 4.200 25 0.974 2.195 0.006 3.175 26 0.963 2.232 0.014 3.209 27 0.975 2.233 0.015 3.223 28 0.974 2.194 0.006 3.174 29 0.963 2.245 0.014 3.223 30 0.963 2.228 0.014 3.205 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 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 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 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.150 0.001 0.000 0.151 46 0.153 0.001 0.000 0.154 47 0.152 0.001 0.000 0.153 48 0.160 0.004 0.000 0.164 49 0.160 0.004 0.000 0.165 50 0.162 0.004 0.000 0.167 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.160 0.002 0.000 0.162 54 0.149 0.006 0.000 0.155 55 0.161 0.002 0.000 0.163 56 0.164 0.002 0.000 0.167 57 0.164 0.002 0.000 0.166 58 0.161 0.002 0.000 0.163 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 0.153 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.153 66 0.152 0.001 0.000 0.153 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.162 0.004 0.000 0.166 70 0.163 0.004 0.000 0.167 71 0.160 0.004 0.000 0.164 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.13 55.83 3.05 92.02 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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): 699.779 User time (sec): 623.922 System time (sec): 75.856 Elapsed time (sec): 702.178 Maximum memory used (kb): 1317052. Average memory used (kb): N/A Minor page faults: 379620 Major page faults: 0 Voluntary context switches: 13492