vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 07:24:26 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 0.227 0.525 0.346- 31 1.10 32 1.11 8 1.85 7 1.87 2 0.280 0.394 0.298- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.150 0.453 0.248- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.652 0.647 0.466- 53 1.09 52 1.15 12 1.71 13 1.90 5 0.571 0.592 0.533- 55 1.19 12 1.95 6 0.583 0.777 0.466- 59 1.10 60 1.10 58 1.11 13 1.92 7 0.280 0.487 0.304- 18 1.65 17 1.65 2 1.87 1 1.87 8 0.181 0.533 0.265- 20 1.66 19 1.68 1 1.85 3 1.87 9 0.370 0.536 0.378- 51 1.45 42 1.47 43 1.52 18 1.64 25 1.76 27 2.20 10 0.442 0.458 0.340- 45 1.49 44 1.69 25 1.73 11 0.385 0.417 0.508- 46 1.51 47 1.52 26 1.72 25 1.74 12 0.615 0.585 0.437- 22 1.66 4 1.71 21 1.78 5 1.95 13 0.634 0.731 0.419- 24 1.66 23 1.68 4 1.90 6 1.92 14 0.625 0.423 0.415- 64 1.49 63 1.52 22 1.64 28 1.75 15 0.559 0.323 0.345- 65 1.50 66 1.50 30 1.72 28 1.75 16 0.555 0.368 0.542- 67 1.49 68 1.50 29 1.69 28 1.79 17 0.294 0.519 0.206- 33 0.98 7 1.65 18 0.318 0.512 0.379- 9 1.64 7 1.65 19 0.206 0.560 0.172- 40 0.97 8 1.68 20 0.146 0.593 0.293- 41 0.97 8 1.66 21 0.585 0.590 0.336- 54 1.03 12 1.78 22 0.621 0.503 0.441- 14 1.64 12 1.66 23 0.627 0.717 0.310- 61 0.98 13 1.68 24 0.679 0.777 0.433- 62 0.98 13 1.66 25 0.399 0.466 0.416- 10 1.73 11 1.74 9 1.76 26 0.358 0.456 0.593- 48 1.02 49 1.02 11 1.72 27 0.427 0.567 0.295- 9 2.20 28 0.578 0.373 0.433- 14 1.75 15 1.75 16 1.79 29 0.591 0.387 0.625- 69 1.01 70 1.03 16 1.69 30 0.593 0.260 0.306- 71 1.01 72 1.02 15 1.72 31 0.216 0.496 0.405- 1 1.10 32 0.236 0.575 0.370- 1 1.11 33 0.269 0.541 0.175- 17 0.98 34 0.275 0.371 0.364- 2 1.10 35 0.312 0.375 0.272- 2 1.10 36 0.253 0.377 0.253- 2 1.10 37 0.123 0.460 0.198- 3 1.10 38 0.134 0.436 0.310- 3 1.10 39 0.172 0.413 0.224- 3 1.10 40 0.187 0.582 0.128- 19 0.97 41 0.117 0.581 0.320- 20 0.97 42 0.385 0.555 0.288- 9 1.47 43 0.373 0.595 0.442- 9 1.52 44 0.484 0.442 0.414- 10 1.69 45 0.457 0.422 0.258- 10 1.49 46 0.354 0.365 0.470- 11 1.51 47 0.427 0.385 0.544- 11 1.52 48 0.326 0.474 0.581- 26 1.02 49 0.374 0.488 0.636- 26 1.02 50 0.477 0.562 0.313- 51 0.398 0.591 0.350- 9 1.45 52 0.635 0.644 0.535- 4 1.15 53 0.687 0.636 0.460- 4 1.09 54 0.597 0.624 0.291- 21 1.03 55 0.567 0.599 0.611- 5 1.19 56 0.586 0.519 0.517- 57 0.537 0.614 0.483- 58 0.582 0.828 0.436- 6 1.11 59 0.585 0.784 0.539- 6 1.10 60 0.550 0.754 0.450- 6 1.10 61 0.633 0.755 0.270- 23 0.98 62 0.679 0.808 0.483- 24 0.98 63 0.635 0.419 0.316- 14 1.52 64 0.664 0.402 0.470- 14 1.49 65 0.517 0.291 0.377- 15 1.50 66 0.550 0.366 0.266- 15 1.50 67 0.519 0.419 0.557- 16 1.49 68 0.536 0.299 0.551- 16 1.50 69 0.595 0.436 0.642- 29 1.01 70 0.618 0.359 0.642- 29 1.03 71 0.618 0.272 0.262- 30 1.01 72 0.602 0.222 0.346- 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) 0.227242080 0.524732400 0.346012120 0.279855840 0.394260470 0.298238690 0.149638140 0.453302520 0.247680180 0.651643280 0.646898460 0.466429360 0.570964050 0.591631120 0.532757450 0.583051850 0.777080510 0.465560430 0.280415320 0.487461740 0.304084210 0.181017570 0.533089720 0.265438510 0.369625190 0.536305200 0.378008150 0.442425490 0.457933260 0.340484170 0.384736700 0.416913570 0.507643410 0.615035590 0.585226510 0.437267910 0.634002600 0.730943090 0.419231180 0.624793690 0.423147390 0.415121480 0.558832020 0.322871740 0.345003160 0.554671120 0.368078000 0.542260370 0.293835720 0.518930150 0.205754210 0.317517170 0.511603300 0.378626050 0.205658210 0.560409210 0.172033200 0.145575130 0.593420450 0.293449180 0.584749280 0.590089650 0.335595730 0.621101910 0.502768780 0.441085980 0.626781750 0.717294940 0.309973340 0.679499130 0.777286140 0.432725860 0.399100460 0.465943700 0.415954920 0.357582350 0.456453290 0.593442420 0.426639030 0.566806780 0.294749950 0.578033320 0.372816390 0.432963440 0.590602610 0.387008250 0.625435640 0.593190070 0.260274770 0.305809880 0.216267500 0.495979050 0.404751990 0.235983110 0.575318370 0.370155820 0.268784300 0.540849200 0.175492920 0.274598040 0.371022930 0.363779970 0.311526910 0.374999130 0.271621670 0.253120530 0.377405290 0.253481980 0.123088370 0.459729090 0.197730330 0.134047970 0.435977000 0.310083220 0.171858080 0.413168990 0.224358430 0.186727510 0.582414320 0.128295830 0.117241930 0.580630990 0.319690470 0.384593540 0.555172640 0.287874190 0.373039960 0.595135160 0.441891920 0.483931860 0.442441680 0.414027790 0.457326950 0.422440890 0.258267260 0.353738780 0.364636380 0.469633750 0.426814510 0.384895900 0.544202810 0.326254760 0.474279890 0.581233060 0.373843970 0.488292070 0.635825890 0.477117250 0.562464260 0.312966600 0.398079670 0.591252210 0.349693290 0.634778120 0.643783590 0.534972460 0.687195300 0.635551020 0.460220350 0.597421360 0.624458300 0.291077180 0.567210250 0.599497790 0.611155080 0.585602270 0.518699690 0.516840570 0.537044410 0.613665850 0.483330990 0.582007940 0.827914850 0.435906310 0.584729300 0.783729340 0.538500530 0.550468680 0.754091390 0.450371400 0.633333280 0.754583540 0.270076070 0.678556060 0.808265080 0.483044230 0.634827170 0.418558180 0.316286390 0.663821380 0.402404330 0.470042350 0.516741990 0.290930250 0.377166120 0.550094630 0.366477240 0.265608910 0.518772020 0.418566320 0.557279000 0.536112500 0.298791740 0.551293190 0.595092610 0.435647690 0.642294840 0.617864180 0.358544870 0.642295860 0.617706760 0.271568380 0.261808370 0.602495460 0.222086720 0.346358070 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) 0.22724208 0.52473240 0.34601212 0.27985584 0.39426047 0.29823869 0.14963814 0.45330252 0.24768018 0.65164328 0.64689846 0.46642936 0.57096405 0.59163112 0.53275745 0.58305185 0.77708051 0.46556043 0.28041532 0.48746174 0.30408421 0.18101757 0.53308972 0.26543851 0.36962519 0.53630520 0.37800815 0.44242549 0.45793326 0.34048417 0.38473670 0.41691357 0.50764341 0.61503559 0.58522651 0.43726791 0.63400260 0.73094309 0.41923118 0.62479369 0.42314739 0.41512148 0.55883202 0.32287174 0.34500316 0.55467112 0.36807800 0.54226037 0.29383572 0.51893015 0.20575421 0.31751717 0.51160330 0.37862605 0.20565821 0.56040921 0.17203320 0.14557513 0.59342045 0.29344918 0.58474928 0.59008965 0.33559573 0.62110191 0.50276878 0.44108598 0.62678175 0.71729494 0.30997334 0.67949913 0.77728614 0.43272586 0.39910046 0.46594370 0.41595492 0.35758235 0.45645329 0.59344242 0.42663903 0.56680678 0.29474995 0.57803332 0.37281639 0.43296344 0.59060261 0.38700825 0.62543564 0.59319007 0.26027477 0.30580988 0.21626750 0.49597905 0.40475199 0.23598311 0.57531837 0.37015582 0.26878430 0.54084920 0.17549292 0.27459804 0.37102293 0.36377997 0.31152691 0.37499913 0.27162167 0.25312053 0.37740529 0.25348198 0.12308837 0.45972909 0.19773033 0.13404797 0.43597700 0.31008322 0.17185808 0.41316899 0.22435843 0.18672751 0.58241432 0.12829583 0.11724193 0.58063099 0.31969047 0.38459354 0.55517264 0.28787419 0.37303996 0.59513516 0.44189192 0.48393186 0.44244168 0.41402779 0.45732695 0.42244089 0.25826726 0.35373878 0.36463638 0.46963375 0.42681451 0.38489590 0.54420281 0.32625476 0.47427989 0.58123306 0.37384397 0.48829207 0.63582589 0.47711725 0.56246426 0.31296660 0.39807967 0.59125221 0.34969329 0.63477812 0.64378359 0.53497246 0.68719530 0.63555102 0.46022035 0.59742136 0.62445830 0.29107718 0.56721025 0.59949779 0.61115508 0.58560227 0.51869969 0.51684057 0.53704441 0.61366585 0.48333099 0.58200794 0.82791485 0.43590631 0.58472930 0.78372934 0.53850053 0.55046868 0.75409139 0.45037140 0.63333328 0.75458354 0.27007607 0.67855606 0.80826508 0.48304423 0.63482717 0.41855818 0.31628639 0.66382138 0.40240433 0.47004235 0.51674199 0.29093025 0.37716612 0.55009463 0.36647724 0.26560891 0.51877202 0.41856632 0.55727900 0.53611250 0.29879174 0.55129319 0.59509261 0.43564769 0.64229484 0.61786418 0.35854487 0.64229586 0.61770676 0.27156838 0.26180837 0.60249546 0.22208672 0.34635807 position of ions in cartesian coordinates (Angst): 6.81726240 10.49464800 5.19018180 8.39567520 7.88520940 4.47358035 4.48914420 9.06605040 3.71520270 19.54929840 12.93796920 6.99644040 17.12892150 11.83262240 7.99136175 17.49155550 15.54161020 6.98340645 8.41245960 9.74923480 4.56126315 5.43052710 10.66179440 3.98157765 11.08875570 10.72610400 5.67012225 13.27276470 9.15866520 5.10726255 11.54210100 8.33827140 7.61465115 18.45106770 11.70453020 6.55901865 19.02007800 14.61886180 6.28846770 18.74381070 8.46294780 6.22682220 16.76496060 6.45743480 5.17504740 16.64013360 7.36156000 8.13390555 8.81507160 10.37860300 3.08631315 9.52551510 10.23206600 5.67939075 6.16974630 11.20818420 2.58049800 4.36725390 11.86840900 4.40173770 17.54247840 11.80179300 5.03393595 18.63305730 10.05537560 6.61628970 18.80345250 14.34589880 4.64960010 20.38497390 15.54572280 6.49088790 11.97301380 9.31887400 6.23932380 10.72747050 9.12906580 8.90163630 12.79917090 11.33613560 4.42124925 17.34099960 7.45632780 6.49445160 17.71807830 7.74016500 9.38153460 17.79570210 5.20549540 4.58714820 6.48802500 9.91958100 6.07127985 7.07949330 11.50636740 5.55233730 8.06352900 10.81698400 2.63239380 8.23794120 7.42045860 5.45669955 9.34580730 7.49998260 4.07432505 7.59361590 7.54810580 3.80222970 3.69265110 9.19458180 2.96595495 4.02143910 8.71954000 4.65124830 5.15574240 8.26337980 3.36537645 5.60182530 11.64828640 1.92443745 3.51725790 11.61261980 4.79535705 11.53780620 11.10345280 4.31811285 11.19119880 11.90270320 6.62837880 14.51795580 8.84883360 6.21041685 13.71980850 8.44881780 3.87400890 10.61216340 7.29272760 7.04450625 12.80443530 7.69791800 8.16304215 9.78764280 9.48559780 8.71849590 11.21531910 9.76584140 9.53738835 14.31351750 11.24928520 4.69449900 11.94239010 11.82504420 5.24539935 19.04334360 12.87567180 8.02458690 20.61585900 12.71102040 6.90330525 17.92264080 12.48916600 4.36615770 17.01630750 11.98995580 9.16732620 17.56806810 10.37399380 7.75260855 16.11133230 12.27331700 7.24996485 17.46023820 16.55829700 6.53859465 17.54187900 15.67458680 8.07750795 16.51406040 15.08182780 6.75557100 18.99999840 15.09167080 4.05114105 20.35668180 16.16530160 7.24566345 19.04481510 8.37116360 4.74429585 19.91464140 8.04808660 7.05063525 15.50225970 5.81860500 5.65749180 16.50283890 7.32954480 3.98413365 15.56316060 8.37132640 8.35918500 16.08337500 5.97583480 8.26939785 17.85277830 8.71295380 9.63442260 18.53592540 7.17089740 9.63443790 18.53120280 5.43136760 3.92712555 18.07486380 4.44173440 5.19537105 -------------------------------------------------------------------------------------------------------- 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 2386 Maximum index for augmentation-charges 1426 (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) : 0.1430698E+04 (-0.4410971E+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 = 15281.91004311 -Hartree energ DENC = -20828.12476866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.09371296 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00414603 eigenvalues EBANDS = -1092.02634356 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1430.69845001 eV energy without entropy = 1430.70259604 energy(sigma->0) = 1430.69983202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1197238E+04 (-0.1121658E+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 = 15281.91004311 -Hartree energ DENC = -20828.12476866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.09371296 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05623582 eigenvalues EBANDS = -2289.32467986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 233.46049556 eV energy without entropy = 233.40425974 energy(sigma->0) = 233.44175029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5733885E+03 (-0.5682471E+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 = 15281.91004311 -Hartree energ DENC = -20828.12476866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.09371296 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2862.66857506 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -339.92803964 eV energy without entropy = -339.93963545 energy(sigma->0) = -339.93190491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7547311E+02 (-0.7490445E+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 = 15281.91004311 -Hartree energ DENC = -20828.12476866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.09371296 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2938.14168682 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40115141 eV energy without entropy = -415.41274722 energy(sigma->0) = -415.40501668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1902179E+01 (-0.1895565E+01) number of electron 183.9999981 magnetization augmentation part 8.0404174 magnetization Broyden mixing: rms(total) = 0.41409E+01 rms(broyden)= 0.41385E+01 rms(prec ) = 0.42980E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -20828.12476866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.09371296 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2940.04386585 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30333044 eV energy without entropy = -417.31492625 energy(sigma->0) = -417.30719571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4302811E+02 (-0.1435404E+02) number of electron 183.9999986 magnetization augmentation part 6.1232844 magnetization Broyden mixing: rms(total) = 0.20263E+01 rms(broyden)= 0.20254E+01 rms(prec ) = 0.20631E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1279 1.1279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21242.29035622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 447.17386918 PAW double counting = 9957.40591871 -9811.58050345 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2502.14749085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.27521811 eV energy without entropy = -374.28681392 energy(sigma->0) = -374.27908338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3127883E+01 (-0.1178780E+01) number of electron 183.9999987 magnetization augmentation part 5.8965938 magnetization Broyden mixing: rms(total) = 0.10076E+01 rms(broyden)= 0.10074E+01 rms(prec ) = 0.10329E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2645 1.2645 1.2645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21368.19943073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.19330368 PAW double counting = 14470.64848424 -14325.30291152 entropy T*S EENTRO = 0.01161138 eigenvalues EBANDS = -2379.65014101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.14733524 eV energy without entropy = -371.15894663 energy(sigma->0) = -371.15120570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1387542E+01 (-0.1723364E+00) number of electron 183.9999988 magnetization augmentation part 5.9498768 magnetization Broyden mixing: rms(total) = 0.42810E+00 rms(broyden)= 0.42807E+00 rms(prec ) = 0.44649E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4705 2.2886 1.0615 1.0615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21443.96777742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.09117132 PAW double counting = 16650.82273648 -16505.66338319 entropy T*S EENTRO = 0.01159604 eigenvalues EBANDS = -2306.20588510 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.75979316 eV energy without entropy = -369.77138920 energy(sigma->0) = -369.76365851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5357771E+00 (-0.6831908E-01) number of electron 183.9999988 magnetization augmentation part 5.9431272 magnetization Broyden mixing: rms(total) = 0.97806E-01 rms(broyden)= 0.97745E-01 rms(prec ) = 0.11798E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3665 2.2745 1.0595 1.0595 1.0725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21524.76112849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.89572393 PAW double counting = 18307.05847192 -18162.11524240 entropy T*S EENTRO = 0.01159663 eigenvalues EBANDS = -2228.46518634 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.22401605 eV energy without entropy = -369.23561267 energy(sigma->0) = -369.22788159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5826925E-01 (-0.1097820E-01) number of electron 183.9999988 magnetization augmentation part 5.9266061 magnetization Broyden mixing: rms(total) = 0.69295E-01 rms(broyden)= 0.69277E-01 rms(prec ) = 0.86496E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3596 2.2393 1.4509 0.9044 1.1016 1.1016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21546.85093025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.43196631 PAW double counting = 18327.98131099 -18183.01332871 entropy T*S EENTRO = 0.01159694 eigenvalues EBANDS = -2206.87811078 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.16574680 eV energy without entropy = -369.17734373 energy(sigma->0) = -369.16961244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3341081E-01 (-0.2624361E-02) number of electron 183.9999988 magnetization augmentation part 5.9231922 magnetization Broyden mixing: rms(total) = 0.40336E-01 rms(broyden)= 0.40329E-01 rms(prec ) = 0.57360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4239 2.2655 2.2655 0.9534 0.9534 1.0527 1.0527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21565.65568912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.74529198 PAW double counting = 18319.60448122 -18174.57180922 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -2188.41795603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.13233599 eV energy without entropy = -369.14393246 energy(sigma->0) = -369.13620148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2233371E-01 (-0.1450810E-02) number of electron 183.9999988 magnetization augmentation part 5.9226454 magnetization Broyden mixing: rms(total) = 0.21667E-01 rms(broyden)= 0.21663E-01 rms(prec ) = 0.36231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4884 2.6696 2.5629 0.9883 1.0994 1.0994 0.9996 0.9996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21587.10587710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.07970321 PAW double counting = 18294.32530622 -18149.24381389 entropy T*S EENTRO = 0.01159676 eigenvalues EBANDS = -2167.32866620 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.11000228 eV energy without entropy = -369.12159904 energy(sigma->0) = -369.11386787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3128178E-02 (-0.1620652E-02) number of electron 183.9999988 magnetization augmentation part 5.9193547 magnetization Broyden mixing: rms(total) = 0.14831E-01 rms(broyden)= 0.14825E-01 rms(prec ) = 0.23891E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5089 3.1339 2.5153 1.2874 1.2874 1.0130 1.0130 0.9107 0.9107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21606.78731032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.34293199 PAW double counting = 18272.80237628 -18127.69337110 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -2147.93484620 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.10687410 eV energy without entropy = -369.11847064 energy(sigma->0) = -369.11073961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1015851E-01 (-0.7708457E-03) number of electron 183.9999988 magnetization augmentation part 5.9199301 magnetization Broyden mixing: rms(total) = 0.10222E-01 rms(broyden)= 0.10215E-01 rms(prec ) = 0.15729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5987 3.8536 2.5093 1.6700 1.2452 1.2452 0.9397 0.9397 0.9925 0.9925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21619.58876000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.43388231 PAW double counting = 18247.64310335 -18102.51786875 entropy T*S EENTRO = 0.01159630 eigenvalues EBANDS = -2135.25073453 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.11703261 eV energy without entropy = -369.12862891 energy(sigma->0) = -369.12089804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1058700E-01 (-0.3365523E-03) number of electron 183.9999988 magnetization augmentation part 5.9190766 magnetization Broyden mixing: rms(total) = 0.61650E-02 rms(broyden)= 0.61624E-02 rms(prec ) = 0.93133E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7289 5.1822 2.6061 2.3442 1.1315 1.1315 0.9816 0.9955 0.9955 0.9602 0.9602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21629.75230885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.51014431 PAW double counting = 18238.37145623 -18093.24179324 entropy T*S EENTRO = 0.01159623 eigenvalues EBANDS = -2125.17846298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.12761960 eV energy without entropy = -369.13921583 energy(sigma->0) = -369.13148501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9120832E-02 (-0.1679974E-03) number of electron 183.9999988 magnetization augmentation part 5.9184471 magnetization Broyden mixing: rms(total) = 0.41375E-02 rms(broyden)= 0.41360E-02 rms(prec ) = 0.57951E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7513 5.6735 2.6209 2.4097 1.3300 1.1738 1.1738 0.9927 0.9927 0.9263 0.9857 0.9857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21635.79644592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.54015050 PAW double counting = 18239.32144582 -18094.19057482 entropy T*S EENTRO = 0.01159613 eigenvalues EBANDS = -2119.17466084 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.13674043 eV energy without entropy = -369.14833657 energy(sigma->0) = -369.14060581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8796182E-02 (-0.7436601E-04) number of electron 183.9999988 magnetization augmentation part 5.9190173 magnetization Broyden mixing: rms(total) = 0.31522E-02 rms(broyden)= 0.31507E-02 rms(prec ) = 0.42097E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7923 6.1719 3.1347 2.4192 1.7746 1.1328 1.1328 0.9887 0.9887 0.9058 0.9058 0.9761 0.9761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21637.57294738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.53443746 PAW double counting = 18244.67081926 -18099.53868131 entropy T*S EENTRO = 0.01159612 eigenvalues EBANDS = -2117.40250947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.14553662 eV energy without entropy = -369.15713273 energy(sigma->0) = -369.14940199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7636304E-02 (-0.4572219E-04) number of electron 183.9999988 magnetization augmentation part 5.9185139 magnetization Broyden mixing: rms(total) = 0.17702E-02 rms(broyden)= 0.17697E-02 rms(prec ) = 0.23989E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8325 6.8761 3.3287 2.3990 2.1281 1.2115 1.2115 1.0055 1.0055 0.8940 0.9345 0.9345 0.9470 0.9470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21639.01246041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.52921617 PAW double counting = 18251.19799775 -18106.06689745 entropy T*S EENTRO = 0.01159610 eigenvalues EBANDS = -2115.96437379 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.15317292 eV energy without entropy = -369.16476902 energy(sigma->0) = -369.15703829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2730468E-02 (-0.1012592E-04) number of electron 183.9999988 magnetization augmentation part 5.9184738 magnetization Broyden mixing: rms(total) = 0.11308E-02 rms(broyden)= 0.11306E-02 rms(prec ) = 0.16198E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8894 7.3562 3.8973 2.4167 2.4167 1.2612 1.2612 1.0506 1.0506 0.9575 0.9575 0.9776 0.9776 0.9352 0.9352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21639.47255136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.52564304 PAW double counting = 18251.64150105 -18106.50918655 entropy T*S EENTRO = 0.01159609 eigenvalues EBANDS = -2115.50465436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.15590339 eV energy without entropy = -369.16749948 energy(sigma->0) = -369.15976875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2848106E-02 (-0.1589964E-04) number of electron 183.9999988 magnetization augmentation part 5.9184394 magnetization Broyden mixing: rms(total) = 0.78037E-03 rms(broyden)= 0.78013E-03 rms(prec ) = 0.10177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8980 7.6800 4.1733 2.4520 2.4520 1.5700 1.2217 1.2217 1.0044 1.0044 0.9558 0.9558 0.9846 0.9846 0.9046 0.9046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21639.76433275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.52028368 PAW double counting = 18251.81859253 -18106.68592386 entropy T*S EENTRO = 0.01159608 eigenvalues EBANDS = -2115.21071589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.15875149 eV energy without entropy = -369.17034758 energy(sigma->0) = -369.16261686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.8559534E-03 (-0.2660559E-05) number of electron 183.9999988 magnetization augmentation part 5.9183695 magnetization Broyden mixing: rms(total) = 0.54041E-03 rms(broyden)= 0.54033E-03 rms(prec ) = 0.70720E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9721 8.0873 4.8142 2.6721 2.6721 1.9510 1.2020 1.2020 0.9656 0.9656 1.1676 1.1452 0.9358 0.9507 0.9507 0.9362 0.9362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21639.90094852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.52064692 PAW double counting = 18251.53384667 -18106.40135347 entropy T*S EENTRO = 0.01159608 eigenvalues EBANDS = -2115.07514383 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.15960745 eV energy without entropy = -369.17120353 energy(sigma->0) = -369.16347281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7433670E-03 (-0.3963152E-05) number of electron 183.9999988 magnetization augmentation part 5.9184066 magnetization Broyden mixing: rms(total) = 0.40478E-03 rms(broyden)= 0.40450E-03 rms(prec ) = 0.48253E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9552 8.1399 5.2344 2.8820 2.5146 2.0461 1.1572 1.1572 1.2552 1.2552 1.0412 1.0412 0.9279 0.9279 0.9590 0.9590 0.8704 0.8704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21639.95837278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.51908367 PAW double counting = 18250.40937671 -18105.27682982 entropy T*S EENTRO = 0.01159608 eigenvalues EBANDS = -2115.01695337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.16035081 eV energy without entropy = -369.17194690 energy(sigma->0) = -369.16421618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1451027E-03 (-0.2701550E-06) number of electron 183.9999988 magnetization augmentation part 5.9183967 magnetization Broyden mixing: rms(total) = 0.25605E-03 rms(broyden)= 0.25601E-03 rms(prec ) = 0.32531E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9692 8.3220 5.4486 3.0443 2.5556 1.9802 1.6209 1.3158 1.3158 1.1251 1.1251 0.9900 0.9900 0.9296 0.9296 0.9506 0.9506 0.9260 0.9260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21639.98563680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.51946149 PAW double counting = 18250.51098061 -18105.37851283 entropy T*S EENTRO = 0.01159608 eigenvalues EBANDS = -2114.99013317 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.16049592 eV energy without entropy = -369.17209200 energy(sigma->0) = -369.16436128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1640702E-03 (-0.7299992E-06) number of electron 183.9999988 magnetization augmentation part 5.9184099 magnetization Broyden mixing: rms(total) = 0.25264E-03 rms(broyden)= 0.25241E-03 rms(prec ) = 0.28588E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9768 8.4858 5.7230 3.2898 2.4576 2.1562 2.0712 1.1900 1.1900 1.1966 1.1966 0.9861 0.9861 0.9415 0.9415 1.0060 1.0060 0.9615 0.8873 0.8873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21640.00481504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.51917894 PAW double counting = 18250.23265902 -18105.10016304 entropy T*S EENTRO = 0.01159608 eigenvalues EBANDS = -2114.97086466 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.16065999 eV energy without entropy = -369.17225607 energy(sigma->0) = -369.16452535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6516851E-04 (-0.2029771E-06) number of electron 183.9999988 magnetization augmentation part 5.9184010 magnetization Broyden mixing: rms(total) = 0.14810E-03 rms(broyden)= 0.14806E-03 rms(prec ) = 0.17262E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9948 8.5335 6.0239 3.6479 2.5986 2.2672 2.2672 1.2516 1.2516 1.1517 1.1517 1.1629 1.1629 0.9675 0.9675 0.9350 0.9350 0.9313 0.9313 0.8791 0.8791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21640.02128823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.51931011 PAW double counting = 18250.29866259 -18105.16617788 entropy T*S EENTRO = 0.01159608 eigenvalues EBANDS = -2114.95457655 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.16072516 eV energy without entropy = -369.17232124 energy(sigma->0) = -369.16459052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4282851E-04 (-0.2350256E-06) number of electron 183.9999988 magnetization augmentation part 5.9183889 magnetization Broyden mixing: rms(total) = 0.11063E-03 rms(broyden)= 0.11049E-03 rms(prec ) = 0.12482E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9859 8.5880 6.2652 3.8620 2.6370 2.5235 1.9180 1.1512 1.1512 1.5323 1.2328 1.2328 1.1846 0.9942 0.9942 0.9304 0.9304 0.9659 0.9659 0.8901 0.8769 0.8769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21640.03157077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.51933519 PAW double counting = 18250.33168389 -18105.19918511 entropy T*S EENTRO = 0.01159609 eigenvalues EBANDS = -2114.94437598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.16076798 eV energy without entropy = -369.17236407 energy(sigma->0) = -369.16463335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1574864E-04 (-0.7042660E-07) number of electron 183.9999988 magnetization augmentation part 5.9183879 magnetization Broyden mixing: rms(total) = 0.52709E-04 rms(broyden)= 0.52691E-04 rms(prec ) = 0.66170E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0112 8.5953 6.6849 4.1985 2.6457 2.6457 1.8903 1.8903 1.2275 1.2275 1.2491 1.2491 1.1938 0.9766 0.9766 0.9369 0.9369 1.0020 1.0020 0.9734 0.9734 0.8850 0.8850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21640.03637146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.51931802 PAW double counting = 18250.37499034 -18105.24249605 entropy T*S EENTRO = 0.01159609 eigenvalues EBANDS = -2114.93956938 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.16078373 eV energy without entropy = -369.17237982 energy(sigma->0) = -369.16464910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1469885E-04 (-0.8606562E-07) number of electron 183.9999988 magnetization augmentation part 5.9183905 magnetization Broyden mixing: rms(total) = 0.96430E-04 rms(broyden)= 0.96361E-04 rms(prec ) = 0.10227E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9976 8.6741 6.9443 4.5253 2.7815 2.4659 2.0362 1.7994 1.0887 1.0887 1.2847 1.2847 1.2106 1.2106 0.9888 0.9888 0.9362 0.9362 1.0203 1.0203 0.9328 0.9328 0.8975 0.8975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21640.04060331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.51928783 PAW double counting = 18250.39129124 -18105.25878154 entropy T*S EENTRO = 0.01159609 eigenvalues EBANDS = -2114.93533744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.16079843 eV energy without entropy = -369.17239452 energy(sigma->0) = -369.16466379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4314199E-05 (-0.2774753E-07) number of electron 183.9999988 magnetization augmentation part 5.9183905 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15281.91004311 -Hartree energ DENC = -21640.04336261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.51929706 PAW double counting = 18250.36437296 -18105.23185242 entropy T*S EENTRO = 0.01159609 eigenvalues EBANDS = -2114.93260252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.16080275 eV energy without entropy = -369.17239883 energy(sigma->0) = -369.16466811 -------------------------------------------------------------------------------------------------------- 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 -57.4847 2 -57.4674 3 -57.9509 4 -57.9170 5 -57.4828 6 -58.0184 7 -92.9781 8 -93.4317 9 -93.2607 10 -94.1298 11 -93.0262 12 -93.4804 13 -93.8236 14 -93.3649 15 -92.9043 16 -92.8748 17 -79.3298 18 -79.5765 19 -80.3982 20 -80.1915 21 -78.9942 22 -80.2778 23 -80.3908 24 -80.2977 25 -72.3677 26 -72.5164 27 -72.7476 28 -72.1059 29 -72.4900 30 -72.3922 31 -41.6761 32 -41.5412 33 -43.3685 34 -41.2628 35 -41.2576 36 -41.3386 37 -41.7507 38 -41.7894 39 -41.7241 40 -44.6890 41 -44.6244 42 -41.8640 43 -40.2505 44 -39.2314 45 -41.1178 46 -39.7051 47 -39.9044 48 -43.1014 49 -43.1031 50 -39.1399 51 -43.3246 52 -41.9786 53 -42.0288 54 -42.6173 55 -40.5976 56 -40.3923 57 -39.6959 58 -41.6813 59 -41.6694 60 -41.5259 61 -44.6610 62 -44.6538 63 -39.8922 64 -39.9279 65 -39.9224 66 -39.7923 67 -39.6265 68 -39.9097 69 -43.1738 70 -43.0735 71 -43.1374 72 -43.1370 E-fermi : -3.6771 XC(G=0): -1.0329 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9721 2.00000 2 -24.9642 2.00000 3 -24.4835 2.00000 4 -24.4574 2.00000 5 -24.4032 2.00000 6 -24.0277 2.00000 7 -23.5002 2.00000 8 -22.7920 2.00000 9 -20.7402 2.00000 10 -20.6893 2.00000 11 -20.5234 2.00000 12 -20.3359 2.00000 13 -19.6364 2.00000 14 -19.2323 2.00000 15 -17.6415 2.00000 16 -17.2196 2.00000 17 -16.7887 2.00000 18 -16.7073 2.00000 19 -16.3027 2.00000 20 -14.8871 2.00000 21 -13.6269 2.00000 22 -13.5870 2.00000 23 -13.4790 2.00000 24 -13.3528 2.00000 25 -13.0234 2.00000 26 -12.8688 2.00000 27 -12.4975 2.00000 28 -12.4285 2.00000 29 -12.2897 2.00000 30 -12.2185 2.00000 31 -11.6236 2.00000 32 -11.5450 2.00000 33 -11.5009 2.00000 34 -11.4789 2.00000 35 -11.2719 2.00000 36 -11.2243 2.00000 37 -10.7950 2.00000 38 -10.5529 2.00000 39 -10.2637 2.00000 40 -10.2094 2.00000 41 -10.1794 2.00000 42 -10.0207 2.00000 43 -9.9816 2.00000 44 -9.8661 2.00000 45 -9.7615 2.00000 46 -9.7357 2.00000 47 -9.5595 2.00000 48 -9.4936 2.00000 49 -9.4170 2.00000 50 -9.4036 2.00000 51 -9.2978 2.00000 52 -9.2497 2.00000 53 -9.0764 2.00000 54 -9.0634 2.00000 55 -8.9647 2.00000 56 -8.8618 2.00000 57 -8.6518 2.00000 58 -8.6402 2.00000 59 -8.4534 2.00000 60 -8.4102 2.00000 61 -8.3410 2.00000 62 -8.2331 2.00000 63 -8.1489 2.00000 64 -8.1250 2.00000 65 -8.0140 2.00000 66 -7.9057 2.00000 67 -7.8622 2.00000 68 -7.7730 2.00000 69 -7.7428 2.00000 70 -7.5381 2.00000 71 -7.3903 2.00000 72 -7.3582 2.00000 73 -7.2535 2.00000 74 -7.1626 2.00000 75 -6.9857 2.00000 76 -6.9424 2.00000 77 -6.8752 2.00000 78 -6.8182 2.00000 79 -6.6187 2.00000 80 -6.5904 2.00000 81 -6.4799 2.00000 82 -6.2222 2.00000 83 -6.1181 2.00000 84 -6.0166 2.00000 85 -6.0040 2.00000 86 -5.9603 2.00000 87 -5.7557 2.00000 88 -5.6558 2.00000 89 -5.5733 2.00000 90 -5.4634 2.00000 91 -4.4618 2.00000 92 -3.8455 2.00000 93 -1.6678 -0.00000 94 -0.8535 -0.00000 95 -0.8152 -0.00000 96 -0.6888 -0.00000 97 -0.4591 -0.00000 98 -0.3945 -0.00000 99 -0.2538 -0.00000 100 -0.2308 -0.00000 101 -0.0889 -0.00000 102 -0.0286 -0.00000 103 0.0740 -0.00000 104 0.1283 -0.00000 105 0.1745 -0.00000 106 0.2321 -0.00000 107 0.2676 -0.00000 108 0.3101 -0.00000 109 0.3962 -0.00000 110 0.4231 -0.00000 111 0.4459 -0.00000 112 0.5089 -0.00000 113 0.5415 -0.00000 114 0.6086 -0.00000 115 0.6504 -0.00000 116 0.6773 -0.00000 117 0.6956 -0.00000 118 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-3.130 0.084 0.186 -0.021 0.012 0.029 -0.003 -3.130 1.360 -0.063 -0.149 0.026 -0.007 -0.016 0.002 0.084 -0.063 1.592 -0.003 -0.008 0.138 -0.003 0.005 0.186 -0.149 -0.003 1.594 0.008 -0.003 0.133 -0.001 -0.021 0.026 -0.008 0.008 1.627 0.005 -0.001 0.126 0.012 -0.007 0.138 -0.003 0.005 0.012 -0.001 0.001 0.029 -0.016 -0.003 0.133 -0.001 -0.001 0.011 -0.000 -0.003 0.002 0.005 -0.001 0.126 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 4242.01651 4742.80823 6297.07284 551.35534 -572.15616 1037.86876 Hartree 6229.39706 6901.84743 8508.80162 513.92949 -507.26643 1051.65358 E(xc) -718.78501 -719.97976 -719.49169 -0.21009 -0.53141 -0.47531 Local -12450.21326-13643.86457-16779.93187 -1065.42220 1057.60376 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-1.511238 0.234332 -0.599373 11.94239 11.82504 5.24540 4.711990 2.566880 -1.422905 19.04334 12.87567 8.02459 1.615574 0.520829 -0.483569 20.61586 12.71102 6.90331 0.225485 0.518591 0.213252 17.92264 12.48917 4.36616 -0.782316 -1.217757 1.634495 17.01631 11.98996 9.16733 0.486650 0.011173 -2.600715 17.56807 10.37399 7.75261 -2.584855 3.164419 1.332468 16.11133 12.27332 7.24996 2.371032 -1.844821 2.590714 17.46024 16.55830 6.53859 0.147667 -0.220251 0.029932 17.54188 15.67459 8.07751 0.039462 -0.059301 -0.049436 16.51406 15.08183 6.75557 0.280354 -0.172667 -0.028057 19.00000 15.09167 4.05114 -0.086347 -0.173622 0.151661 20.35668 16.16530 7.24566 0.086119 -0.114101 -0.301753 19.04482 8.37116 4.74430 -0.022456 -0.078937 0.337284 19.91464 8.04809 7.05064 -0.020326 -0.250795 -0.052007 15.50226 5.81861 5.65749 0.080602 0.012836 0.037971 16.50284 7.32954 3.98413 0.035899 -0.094511 0.107031 15.56316 8.37133 8.35919 -0.015263 -0.072100 -0.230295 16.08338 5.97583 8.26940 0.152274 0.075464 0.027347 17.85278 8.71295 9.63442 -0.024696 0.127577 0.121396 18.53593 7.17090 9.63444 -0.357112 0.282674 -0.148730 18.53120 5.43137 3.92713 0.117025 0.028212 -0.097493 18.07486 4.44173 5.19537 0.042188 -0.099655 0.026079 ----------------------------------------------------------------------------------- total drift: 0.007027 0.022392 -0.011429 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -369.1608027466 eV energy without entropy= -369.1723988326 energy(sigma->0) = -369.16466811 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.502 0.013 2.187 2 0.672 1.507 0.017 2.196 3 0.672 1.504 0.017 2.193 4 0.682 1.519 0.014 2.216 5 0.659 1.285 0.008 1.952 6 0.669 1.483 0.017 2.169 7 0.670 0.969 0.338 1.977 8 0.674 0.966 0.323 1.963 9 0.679 1.010 0.335 2.024 10 0.688 0.823 0.156 1.667 11 0.678 0.977 0.234 1.889 12 0.671 0.931 0.325 1.928 13 0.668 0.933 0.307 1.907 14 0.671 0.954 0.270 1.895 15 0.678 0.978 0.237 1.893 16 0.680 0.983 0.238 1.901 17 1.244 2.948 0.010 4.203 18 1.242 2.971 0.006 4.219 19 1.242 2.951 0.010 4.203 20 1.245 2.945 0.010 4.201 21 1.253 2.865 0.008 4.127 22 1.241 2.979 0.005 4.225 23 1.244 2.943 0.010 4.198 24 1.247 2.939 0.011 4.197 25 0.981 2.189 0.007 3.177 26 0.965 2.229 0.014 3.207 27 1.123 1.773 0.011 2.906 28 0.974 2.180 0.006 3.160 29 0.963 2.246 0.014 3.222 30 0.965 2.236 0.014 3.215 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.165 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.154 0.006 0.000 0.161 42 0.147 0.003 0.000 0.151 43 0.147 0.001 0.000 0.148 44 0.131 0.000 0.000 0.132 45 0.145 0.001 0.000 0.146 46 0.150 0.001 0.000 0.151 47 0.148 0.001 0.000 0.148 48 0.160 0.004 0.000 0.164 49 0.159 0.004 0.000 0.163 50 0.112 0.000 0.000 0.113 51 0.136 0.003 0.000 0.140 52 0.147 0.002 0.000 0.150 53 0.159 0.002 0.000 0.161 54 0.138 0.004 0.000 0.142 55 0.142 0.002 0.000 0.143 56 0.110 0.001 0.000 0.111 57 0.126 0.001 0.000 0.127 58 0.160 0.002 0.000 0.162 59 0.161 0.002 0.000 0.163 60 0.159 0.002 0.000 0.162 61 0.152 0.006 0.000 0.158 62 0.153 0.006 0.000 0.159 63 0.149 0.001 0.000 0.150 64 0.153 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.150 0.001 0.000 0.151 67 0.151 0.001 0.000 0.151 68 0.151 0.001 0.000 0.151 69 0.161 0.004 0.000 0.165 70 0.158 0.004 0.000 0.162 71 0.162 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.04 54.82 2.99 90.85 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): 699.898 User time (sec): 633.549 System time (sec): 66.349 Elapsed time (sec): 702.911 Maximum memory used (kb): 1292516. Average memory used (kb): N/A Minor page faults: 343631 Major page faults: 0 Voluntary context switches: 11817