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 00:55:24 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.527 0.370 0.464- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.74 10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.652 0.481 0.461- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.613 0.616 0.409- 68 1.49 67 1.50 29 1.73 28 1.75 17 0.335 0.582 0.608- 33 0.98 7 1.65 18 0.279 0.500 0.525- 9 1.64 7 1.65 19 0.408 0.642 0.513- 40 0.97 8 1.68 20 0.407 0.648 0.330- 41 0.97 8 1.66 21 0.615 0.312 0.495- 54 0.98 12 1.66 22 0.609 0.436 0.432- 14 1.65 12 1.65 23 0.590 0.200 0.386- 61 0.97 13 1.68 24 0.605 0.202 0.212- 62 0.97 13 1.67 25 0.207 0.427 0.587- 9 1.74 10 1.75 11 1.76 26 0.224 0.369 0.409- 48 1.02 49 1.02 11 1.72 27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73 28 0.637 0.562 0.488- 14 1.73 16 1.75 15 1.76 29 0.624 0.597 0.299- 70 1.02 69 1.02 16 1.73 30 0.696 0.610 0.634- 71 1.02 72 1.02 15 1.72 31 0.351 0.515 0.372- 1 1.10 32 0.326 0.592 0.400- 1 1.10 33 0.359 0.614 0.595- 17 0.98 34 0.360 0.405 0.520- 2 1.10 35 0.351 0.428 0.633- 2 1.10 36 0.399 0.457 0.577- 2 1.10 37 0.487 0.567 0.411- 3 1.10 38 0.454 0.509 0.350- 3 1.10 39 0.456 0.505 0.469- 3 1.10 40 0.433 0.671 0.523- 19 0.97 41 0.435 0.657 0.301- 20 0.97 42 0.221 0.551 0.634- 9 1.49 43 0.201 0.532 0.478- 9 1.49 44 0.158 0.351 0.687- 10 1.49 45 0.194 0.447 0.761- 10 1.49 46 0.269 0.335 0.548- 11 1.49 47 0.190 0.304 0.543- 11 1.49 48 0.250 0.393 0.382- 26 1.02 49 0.196 0.380 0.375- 26 1.02 50 0.123 0.519 0.695- 27 1.02 51 0.101 0.465 0.622- 27 1.02 52 0.571 0.359 0.264- 4 1.10 53 0.626 0.333 0.290- 4 1.10 54 0.613 0.265 0.477- 21 0.98 55 0.508 0.403 0.419- 5 1.10 56 0.526 0.391 0.531- 5 1.10 57 0.510 0.321 0.466- 5 1.10 58 0.505 0.175 0.264- 6 1.10 59 0.505 0.252 0.205- 6 1.10 60 0.494 0.251 0.321- 6 1.10 61 0.593 0.152 0.384- 23 0.97 62 0.591 0.198 0.153- 24 0.97 63 0.674 0.452 0.541- 14 1.49 64 0.684 0.481 0.384- 14 1.49 65 0.616 0.652 0.605- 15 1.49 66 0.627 0.537 0.660- 15 1.49 67 0.563 0.615 0.416- 16 1.50 68 0.630 0.685 0.427- 16 1.49 69 0.608 0.558 0.269- 29 1.02 70 0.656 0.600 0.275- 29 1.02 71 0.718 0.572 0.652- 30 1.02 72 0.713 0.649 0.607- 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) 0.351093990 0.555076040 0.421936670 0.363702400 0.446092900 0.568358680 0.455417840 0.539618290 0.411440850 0.590859040 0.327612920 0.309981500 0.526831810 0.369872030 0.463588590 0.514023660 0.227866340 0.268428340 0.331991080 0.522040830 0.532975220 0.406310620 0.597215200 0.417712070 0.226774040 0.505640020 0.555621180 0.171133160 0.422695610 0.678911650 0.222777730 0.356956150 0.522976970 0.586080330 0.361065720 0.426965180 0.574917620 0.238561010 0.292025560 0.652447150 0.480983430 0.460650100 0.643434930 0.589747170 0.598056150 0.612976000 0.615756810 0.408788310 0.335344950 0.582316070 0.608225320 0.279111550 0.500040070 0.524986620 0.407949050 0.641632170 0.512785620 0.406665130 0.648138930 0.329927430 0.614705920 0.312048860 0.495027090 0.608736380 0.436120830 0.431971540 0.590158940 0.199857400 0.386303580 0.604649330 0.201601350 0.212161310 0.207177980 0.426956880 0.587048680 0.223992570 0.369277280 0.409415680 0.123601210 0.470970840 0.671784430 0.636957210 0.562052060 0.487657040 0.624152380 0.596504140 0.298876210 0.696199110 0.609548090 0.634388940 0.350659310 0.514660820 0.371882260 0.326169130 0.592221120 0.399888560 0.359101190 0.614486410 0.595145300 0.360374890 0.405097130 0.519858650 0.351031200 0.428033440 0.632864730 0.399419680 0.457089770 0.576634800 0.487204000 0.567262880 0.410668910 0.453994170 0.509020240 0.350465110 0.456386560 0.505438470 0.468874680 0.433183540 0.670960310 0.523081370 0.435004930 0.656884100 0.301130620 0.221044900 0.551352030 0.633587380 0.201312830 0.532270770 0.477889690 0.158268720 0.350967350 0.687059460 0.194187980 0.447015090 0.760803680 0.268690960 0.335288650 0.547983780 0.189647460 0.303578290 0.543392350 0.250414560 0.393334390 0.381545900 0.195508050 0.380024250 0.375497700 0.123445770 0.518576760 0.695487540 0.100955570 0.465022510 0.621958380 0.571438790 0.359362780 0.264018540 0.626188720 0.332724250 0.290396430 0.613164550 0.264921010 0.477474220 0.507705260 0.402840210 0.419014560 0.525599110 0.391327400 0.531117790 0.510036320 0.320966720 0.465930350 0.504695010 0.174755450 0.263802200 0.504748590 0.252035820 0.205085100 0.493599000 0.250752510 0.321179700 0.592901720 0.151518610 0.384059070 0.591420240 0.197503810 0.153450320 0.674477620 0.452234350 0.541305920 0.684150730 0.480615720 0.383986640 0.615915480 0.651838850 0.604705190 0.627068000 0.536767560 0.659769650 0.563265170 0.614946080 0.416310020 0.630033900 0.684590490 0.426710620 0.607746890 0.558004680 0.268993570 0.655766280 0.600008740 0.274734090 0.717565720 0.572358310 0.652198170 0.713166350 0.648602740 0.607166780 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) 0.35109399 0.55507604 0.42193667 0.36370240 0.44609290 0.56835868 0.45541784 0.53961829 0.41144085 0.59085904 0.32761292 0.30998150 0.52683181 0.36987203 0.46358859 0.51402366 0.22786634 0.26842834 0.33199108 0.52204083 0.53297522 0.40631062 0.59721520 0.41771207 0.22677404 0.50564002 0.55562118 0.17113316 0.42269561 0.67891165 0.22277773 0.35695615 0.52297697 0.58608033 0.36106572 0.42696518 0.57491762 0.23856101 0.29202556 0.65244715 0.48098343 0.46065010 0.64343493 0.58974717 0.59805615 0.61297600 0.61575681 0.40878831 0.33534495 0.58231607 0.60822532 0.27911155 0.50004007 0.52498662 0.40794905 0.64163217 0.51278562 0.40666513 0.64813893 0.32992743 0.61470592 0.31204886 0.49502709 0.60873638 0.43612083 0.43197154 0.59015894 0.19985740 0.38630358 0.60464933 0.20160135 0.21216131 0.20717798 0.42695688 0.58704868 0.22399257 0.36927728 0.40941568 0.12360121 0.47097084 0.67178443 0.63695721 0.56205206 0.48765704 0.62415238 0.59650414 0.29887621 0.69619911 0.60954809 0.63438894 0.35065931 0.51466082 0.37188226 0.32616913 0.59222112 0.39988856 0.35910119 0.61448641 0.59514530 0.36037489 0.40509713 0.51985865 0.35103120 0.42803344 0.63286473 0.39941968 0.45708977 0.57663480 0.48720400 0.56726288 0.41066891 0.45399417 0.50902024 0.35046511 0.45638656 0.50543847 0.46887468 0.43318354 0.67096031 0.52308137 0.43500493 0.65688410 0.30113062 0.22104490 0.55135203 0.63358738 0.20131283 0.53227077 0.47788969 0.15826872 0.35096735 0.68705946 0.19418798 0.44701509 0.76080368 0.26869096 0.33528865 0.54798378 0.18964746 0.30357829 0.54339235 0.25041456 0.39333439 0.38154590 0.19550805 0.38002425 0.37549770 0.12344577 0.51857676 0.69548754 0.10095557 0.46502251 0.62195838 0.57143879 0.35936278 0.26401854 0.62618872 0.33272425 0.29039643 0.61316455 0.26492101 0.47747422 0.50770526 0.40284021 0.41901456 0.52559911 0.39132740 0.53111779 0.51003632 0.32096672 0.46593035 0.50469501 0.17475545 0.26380220 0.50474859 0.25203582 0.20508510 0.49359900 0.25075251 0.32117970 0.59290172 0.15151861 0.38405907 0.59142024 0.19750381 0.15345032 0.67447762 0.45223435 0.54130592 0.68415073 0.48061572 0.38398664 0.61591548 0.65183885 0.60470519 0.62706800 0.53676756 0.65976965 0.56326517 0.61494608 0.41631002 0.63003390 0.68459049 0.42671062 0.60774689 0.55800468 0.26899357 0.65576628 0.60000874 0.27473409 0.71756572 0.57235831 0.65219817 0.71316635 0.64860274 0.60716678 position of ions in cartesian coordinates (Angst): 10.53281970 11.10152080 6.32905005 10.91107200 8.92185800 8.52538020 13.66253520 10.79236580 6.17161275 17.72577120 6.55225840 4.64972250 15.80495430 7.39744060 6.95382885 15.42070980 4.55732680 4.02642510 9.95973240 10.44081660 7.99462830 12.18931860 11.94430400 6.26568105 6.80322120 10.11280040 8.33431770 5.13399480 8.45391220 10.18367475 6.68333190 7.13912300 7.84465455 17.58240990 7.22131440 6.40447770 17.24752860 4.77122020 4.38038340 19.57341450 9.61966860 6.90975150 19.30304790 11.79494340 8.97084225 18.38928000 12.31513620 6.13182465 10.06034850 11.64632140 9.12337980 8.37334650 10.00080140 7.87479930 12.23847150 12.83264340 7.69178430 12.19995390 12.96277860 4.94891145 18.44117760 6.24097720 7.42540635 18.26209140 8.72241660 6.47957310 17.70476820 3.99714800 5.79455370 18.13947990 4.03202700 3.18241965 6.21533940 8.53913760 8.80573020 6.71977710 7.38554560 6.14123520 3.70803630 9.41941680 10.07676645 19.10871630 11.24104120 7.31485560 18.72457140 11.93008280 4.48314315 20.88597330 12.19096180 9.51583410 10.51977930 10.29321640 5.57823390 9.78507390 11.84442240 5.99832840 10.77303570 12.28972820 8.92717950 10.81124670 8.10194260 7.79787975 10.53093600 8.56066880 9.49297095 11.98259040 9.14179540 8.64952200 14.61612000 11.34525760 6.16003365 13.61982510 10.18040480 5.25697665 13.69159680 10.10876940 7.03312020 12.99550620 13.41920620 7.84622055 13.05014790 13.13768200 4.51695930 6.63134700 11.02704060 9.50381070 6.03938490 10.64541540 7.16834535 4.74806160 7.01934700 10.30589190 5.82563940 8.94030180 11.41205520 8.06072880 6.70577300 8.21975670 5.68942380 6.07156580 8.15088525 7.51243680 7.86668780 5.72318850 5.86524150 7.60048500 5.63246550 3.70337310 10.37153520 10.43231310 3.02866710 9.30045020 9.32937570 17.14316370 7.18725560 3.96027810 18.78566160 6.65448500 4.35594645 18.39493650 5.29842020 7.16211330 15.23115780 8.05680420 6.28521840 15.76797330 7.82654800 7.96676685 15.30108960 6.41933440 6.98895525 15.14085030 3.49510900 3.95703300 15.14245770 5.04071640 3.07627650 14.80797000 5.01505020 4.81769550 17.78705160 3.03037220 5.76088605 17.74260720 3.95007620 2.30175480 20.23432860 9.04468700 8.11958880 20.52452190 9.61231440 5.75979960 18.47746440 13.03677700 9.07057785 18.81204000 10.73535120 9.89654475 16.89795510 12.29892160 6.24465030 18.90101700 13.69180980 6.40065930 18.23240670 11.16009360 4.03490355 19.67298840 12.00017480 4.12101135 21.52697160 11.44716620 9.78297255 21.39499050 12.97205480 9.10750170 -------------------------------------------------------------------------------------------------------- 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 1508473. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7995. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2401 Maximum index for augmentation-charges 4251 (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 : 306 total energy-change (2. order) : 0.1617900E+04 (-0.4227198E+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 = 14451.04029861 -Hartree energ DENC = -19969.55715251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63870976 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03004346 eigenvalues EBANDS = -933.04197815 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1617.89978643 eV energy without entropy = 1617.92982990 energy(sigma->0) = 1617.90980092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1321164E+04 (-0.1243858E+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 = 14451.04029861 -Hartree energ DENC = -19969.55715251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63870976 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04712951 eigenvalues EBANDS = -2254.28326878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 296.73566878 eV energy without entropy = 296.68853926 energy(sigma->0) = 296.71995894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6547633E+03 (-0.6510584E+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 = 14451.04029861 -Hartree energ DENC = -19969.55715251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63870976 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01927213 eigenvalues EBANDS = -2909.01875756 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.02767739 eV energy without entropy = -358.04694952 energy(sigma->0) = -358.03410143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7545315E+02 (-0.7513960E+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 = 14451.04029861 -Hartree energ DENC = -19969.55715251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63870976 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03038850 eigenvalues EBANDS = -2984.48301981 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.48082326 eV energy without entropy = -433.51121176 energy(sigma->0) = -433.49095276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1711356E+01 (-0.1708647E+01) number of electron 183.9999973 magnetization augmentation part 8.2937291 magnetization Broyden mixing: rms(total) = 0.42655E+01 rms(broyden)= 0.42630E+01 rms(prec ) = 0.44258E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.04029861 -Hartree energ DENC = -19969.55715251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63870976 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03063629 eigenvalues EBANDS = -2986.19462338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.19217904 eV energy without entropy = -435.22281534 energy(sigma->0) = -435.20239114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4606686E+02 (-0.1503377E+02) number of electron 183.9999978 magnetization augmentation part 6.3962397 magnetization Broyden mixing: rms(total) = 0.20823E+01 rms(broyden)= 0.20815E+01 rms(prec ) = 0.21202E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1496 1.1496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.04029861 -Hartree energ DENC = -20396.35216854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.98446958 PAW double counting = 10127.53491087 -9982.05134337 entropy T*S EENTRO = 0.04372929 eigenvalues EBANDS = -2533.56692198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.12531994 eV energy without entropy = -389.16904923 energy(sigma->0) = -389.13989637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3518132E+01 (-0.1244887E+01) number of electron 183.9999977 magnetization augmentation part 6.1016037 magnetization Broyden mixing: rms(total) = 0.10416E+01 rms(broyden)= 0.10414E+01 rms(prec ) = 0.10667E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2889 1.2889 1.2889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.04029861 -Hartree energ DENC = -20536.66928333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.20777520 PAW double counting = 15033.08460020 -14888.32140774 entropy T*S EENTRO = 0.04531408 eigenvalues EBANDS = -2397.23619026 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60718765 eV energy without entropy = -385.65250173 energy(sigma->0) = -385.62229235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1446953E+01 (-0.2394690E+00) number of electron 183.9999976 magnetization augmentation part 6.1980171 magnetization Broyden mixing: rms(total) = 0.42989E+00 rms(broyden)= 0.42982E+00 rms(prec ) = 0.44862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 2.2682 1.0742 1.0742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.04029861 -Hartree energ DENC = -20607.35372410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.20920041 PAW double counting = 17257.95156790 -17113.39765048 entropy T*S EENTRO = 0.02833207 eigenvalues EBANDS = -2328.87996454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.16023454 eV energy without entropy = -384.18856660 energy(sigma->0) = -384.16967856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5560777E+00 (-0.9317361E-01) number of electron 183.9999976 magnetization augmentation part 6.1684037 magnetization Broyden mixing: rms(total) = 0.11351E+00 rms(broyden)= 0.11332E+00 rms(prec ) = 0.13341E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3334 2.3053 1.0968 0.9657 0.9657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.04029861 -Hartree energ DENC = -20688.00629325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.40049113 PAW double counting = 18929.55314527 -18785.30016314 entropy T*S EENTRO = 0.02523174 eigenvalues EBANDS = -2251.55857284 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60415688 eV energy without entropy = -383.62938862 energy(sigma->0) = -383.61256746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.6638099E-01 (-0.2216085E-01) number of electron 183.9999976 magnetization augmentation part 6.1591181 magnetization Broyden mixing: rms(total) = 0.87100E-01 rms(broyden)= 0.86861E-01 rms(prec ) = 0.10313E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2445 2.2512 1.3559 1.0274 1.0274 0.5605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.04029861 -Hartree energ DENC = -20705.36767689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.91566932 PAW double counting = 19012.01268381 -18867.72823267 entropy T*S EENTRO = 0.04440550 eigenvalues EBANDS = -2234.69662917 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53777589 eV energy without entropy = -383.58218138 energy(sigma->0) = -383.55257772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.2496399E-01 (-0.5281065E-02) number of electron 183.9999976 magnetization augmentation part 6.1550819 magnetization Broyden mixing: rms(total) = 0.63429E-01 rms(broyden)= 0.63260E-01 rms(prec ) = 0.79221E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2870 2.0015 2.0015 1.1588 1.1588 0.9354 0.4658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.04029861 -Hartree energ DENC = -20717.43707768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.15110829 PAW double counting = 18999.07074889 -18854.73582607 entropy T*S EENTRO = 0.04436596 eigenvalues EBANDS = -2222.88813548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51281190 eV energy without entropy = -383.55717785 energy(sigma->0) = -383.52760055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1416353E-01 (-0.1715306E-01) number of electron 183.9999976 magnetization augmentation part 6.1553282 magnetization Broyden mixing: rms(total) = 0.49422E-01 rms(broyden)= 0.49255E-01 rms(prec ) = 0.61156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 2.2202 2.2202 1.1821 1.1821 0.9809 0.7549 0.3981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.04029861 -Hartree energ DENC = -20735.49428334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48891114 PAW double counting = 18987.16170579 -18842.75887227 entropy T*S EENTRO = 0.04225596 eigenvalues EBANDS = -2205.22036986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49864837 eV energy without entropy = -383.54090433 energy(sigma->0) = -383.51273369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.9285545E-02 (-0.1161015E-02) number of electron 183.9999976 magnetization augmentation part 6.1536977 magnetization Broyden mixing: rms(total) = 0.46315E-01 rms(broyden)= 0.46285E-01 rms(prec ) = 0.56213E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3255 2.6412 2.6412 1.0894 1.0894 0.9109 0.9109 0.8752 0.4462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.04029861 -Hartree energ DENC = -20747.22434186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71292769 PAW double counting = 18988.88581332 -18844.45925413 entropy T*S EENTRO = 0.04609461 eigenvalues EBANDS = -2193.73260665 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48936282 eV energy without entropy = -383.53545743 energy(sigma->0) = -383.50472769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2913768E-02 (-0.4105522E-02) number of electron 183.9999976 magnetization augmentation part 6.1506160 magnetization Broyden mixing: rms(total) = 0.33630E-01 rms(broyden)= 0.33460E-01 rms(prec ) = 0.40177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2776 2.7349 2.7349 1.1160 1.1160 1.0253 0.9775 0.9775 0.4082 0.4082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.04029861 -Hartree energ DENC = -20760.90403165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91913860 PAW double counting = 18962.41034830 -18817.95308552 entropy T*S EENTRO = 0.04476968 eigenvalues EBANDS = -2180.28559266 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48644905 eV energy without entropy = -383.53121873 energy(sigma->0) = -383.50137228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.5566186E-02 (-0.2590785E-02) number of electron 183.9999976 magnetization augmentation part 6.1486965 magnetization Broyden mixing: rms(total) = 0.34703E-01 rms(broyden)= 0.34542E-01 rms(prec ) = 0.40225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2271 3.1584 2.5508 1.1001 1.1001 1.0267 1.0267 0.9078 0.5883 0.4948 0.3171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.04029861 -Hartree energ DENC = -20766.02739980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97996188 PAW double counting = 18953.44348605 -18808.98104775 entropy T*S EENTRO = 0.04440176 eigenvalues EBANDS = -2175.23342158 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49201524 eV energy without entropy = -383.53641700 energy(sigma->0) = -383.50681583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.3734931E-02 (-0.2288441E-03) number of electron 183.9999976 magnetization augmentation part 6.1493173 magnetization Broyden mixing: rms(total) = 0.15771E-01 rms(broyden)= 0.15720E-01 rms(prec ) = 0.20473E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2370 3.2601 2.4909 1.1148 1.1148 1.1383 1.1383 1.1077 0.7201 0.7201 0.4758 0.3259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.04029861 -Hartree energ DENC = -20770.00776595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01911468 PAW double counting = 18945.91971143 -18801.45193622 entropy T*S EENTRO = 0.04490195 eigenvalues EBANDS = -2171.30178027 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49575017 eV energy without entropy = -383.54065212 energy(sigma->0) = -383.51071749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1063292E-01 (-0.2506265E-03) number of electron 183.9999976 magnetization augmentation part 6.1488009 magnetization Broyden mixing: rms(total) = 0.94644E-02 rms(broyden)= 0.94567E-02 rms(prec ) = 0.13762E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3598 4.2428 2.4898 2.0408 1.0759 1.0759 1.0949 1.0949 0.9896 0.6996 0.6996 0.4884 0.3250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.04029861 -Hartree energ DENC = -20775.13342942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06308085 PAW double counting = 18945.42988704 -18800.96228743 entropy T*S EENTRO = 0.04523090 eigenvalues EBANDS = -2166.23086923 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50638309 eV energy without entropy = -383.55161398 energy(sigma->0) = -383.52146005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1236578E-01 (-0.2891078E-03) number of electron 183.9999976 magnetization augmentation part 6.1486837 magnetization Broyden mixing: rms(total) = 0.75769E-02 rms(broyden)= 0.75723E-02 rms(prec ) = 0.95276E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4046 4.6768 2.5074 2.2955 1.1027 1.1027 1.2847 1.0619 1.0619 0.8244 0.8244 0.7026 0.4886 0.3260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.04029861 -Hartree energ DENC = -20783.05497949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11469810 PAW double counting = 18931.21712069 -18786.74358300 entropy T*S EENTRO = 0.04610879 eigenvalues EBANDS = -2158.38011818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51874887 eV energy without entropy = -383.56485766 energy(sigma->0) = -383.53411846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.8450307E-02 (-0.1583909E-03) number of electron 183.9999976 magnetization augmentation part 6.1483749 magnetization Broyden mixing: rms(total) = 0.54730E-02 rms(broyden)= 0.54658E-02 rms(prec ) = 0.66849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4230 5.2131 2.5007 2.5007 1.2321 1.2321 1.2019 1.0558 1.0558 0.9423 0.9423 0.6165 0.6165 0.4864 0.3259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.04029861 -Hartree energ DENC = -20785.83392691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12327519 PAW double counting = 18930.95758936 -18786.48530229 entropy T*S EENTRO = 0.04703812 eigenvalues EBANDS = -2155.61787684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52719917 eV energy without entropy = -383.57423729 energy(sigma->0) = -383.54287854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.5074194E-02 (-0.2929674E-04) number of electron 183.9999976 magnetization augmentation part 6.1483241 magnetization Broyden mixing: rms(total) = 0.51220E-02 rms(broyden)= 0.51192E-02 rms(prec ) = 0.60434E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4632 5.5546 2.8283 2.5257 1.4411 1.4411 1.1135 1.0858 1.0858 0.9431 0.9431 0.7566 0.7566 0.6592 0.4885 0.3260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.04029861 -Hartree energ DENC = -20787.08691765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12040945 PAW double counting = 18932.47752628 -18788.00452492 entropy T*S EENTRO = 0.04791158 eigenvalues EBANDS = -2154.36868231 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53227337 eV energy without entropy = -383.58018495 energy(sigma->0) = -383.54824389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.4867778E-02 (-0.4820384E-04) number of electron 183.9999976 magnetization augmentation part 6.1484197 magnetization Broyden mixing: rms(total) = 0.48823E-02 rms(broyden)= 0.48723E-02 rms(prec ) = 0.59789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3989 5.5150 2.8683 2.5364 1.4324 1.4324 1.1105 1.0914 1.0914 0.9639 0.9639 0.7518 0.7518 0.6824 0.4882 0.3260 0.3758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.04029861 -Hartree energ DENC = -20787.91127946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11428859 PAW double counting = 18936.53736437 -18792.06411445 entropy T*S EENTRO = 0.04946939 eigenvalues EBANDS = -2153.54487379 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53714114 eV energy without entropy = -383.58661053 energy(sigma->0) = -383.55363094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2044938E-03 (-0.1162187E-04) number of electron 183.9999976 magnetization augmentation part 6.1484924 magnetization Broyden mixing: rms(total) = 0.49348E-02 rms(broyden)= 0.49333E-02 rms(prec ) = 0.60098E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3179 5.5116 2.8819 2.5354 1.4338 1.4338 1.1083 1.0941 1.0941 0.9629 0.9629 0.7491 0.7491 0.6836 0.4882 0.3260 0.2708 0.1189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.04029861 -Hartree energ DENC = -20787.90781709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11523219 PAW double counting = 18936.71578057 -18792.24274260 entropy T*S EENTRO = 0.04913748 eigenvalues EBANDS = -2153.54853140 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53693665 eV energy without entropy = -383.58607413 energy(sigma->0) = -383.55331581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.1155736E-04 (-0.4722929E-06) number of electron 183.9999976 magnetization augmentation part 6.1485041 magnetization Broyden mixing: rms(total) = 0.49318E-02 rms(broyden)= 0.49317E-02 rms(prec ) = 0.60159E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3190 5.5758 2.9253 2.5462 1.4409 1.4409 0.9716 0.9716 1.1285 1.0886 1.0886 0.6223 0.6223 0.7478 0.7478 0.6857 0.4883 0.3257 0.3243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.04029861 -Hartree energ DENC = -20787.91253224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11526540 PAW double counting = 18936.74478209 -18792.27180144 entropy T*S EENTRO = 0.04915873 eigenvalues EBANDS = -2153.54382495 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53694821 eV energy without entropy = -383.58610694 energy(sigma->0) = -383.55333445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.4513127E-05 (-0.2187263E-06) number of electron 183.9999976 magnetization augmentation part 6.1485041 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.04029861 -Hartree energ DENC = -20787.94813156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11570694 PAW double counting = 18937.10956266 -18792.63663672 entropy T*S EENTRO = 0.04920439 eigenvalues EBANDS = -2153.50866263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53695272 eV energy without entropy = -383.58615711 energy(sigma->0) = -383.55335418 -------------------------------------------------------------------------------------------------------- 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 -57.6106 2 -57.5319 3 -57.9142 4 -57.6934 5 -57.6205 6 -58.0304 7 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0.00000 109 0.4267 0.00000 110 0.4657 0.00000 111 0.4988 0.00000 112 0.5385 0.00000 113 0.5674 0.00000 114 0.6225 0.00000 115 0.6462 0.00000 116 0.6554 0.00000 117 0.6890 0.00000 118 0.7049 0.00000 119 0.7561 0.00000 120 0.7794 0.00000 121 0.7874 0.00000 122 0.8311 0.00000 123 0.8680 0.00000 124 0.8878 0.00000 125 0.9170 0.00000 126 0.9284 0.00000 127 0.9687 0.00000 128 1.0147 0.00000 129 1.0412 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 10.181 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004 13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006 0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005 -0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002 -0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.441 -0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.009 0.010 0.010 0.014 0.004 8.441 0.002 -0.009 -18.652 -0.004 0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653 total augmentation occupancy for first ion, spin component: 1 7.264 -3.079 0.016 -0.194 -0.114 0.002 -0.030 -0.017 -3.079 1.331 -0.011 0.156 0.083 -0.001 0.017 0.010 0.016 -0.011 1.593 -0.005 0.003 0.137 0.005 -0.006 -0.194 0.156 -0.005 1.599 -0.006 0.005 0.128 0.002 -0.114 0.083 0.003 -0.006 1.593 -0.006 0.002 0.128 0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001 -0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000 -0.017 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 3021.32497 5442.08020 5987.62264 976.89461 1041.09431 -849.66385 Hartree 5103.71583 7467.58654 8218.51716 744.84884 877.05964 -810.12633 E(xc) -724.03570 -723.57632 -724.05024 0.71674 0.40041 0.00991 Local -10105.53677-14872.13391-16210.85276 -1679.01309 -1904.88370 1672.39005 n-local -63.38758 -63.63529 -66.46469 0.34006 0.62755 1.16556 augment 10.06271 9.32174 11.92727 -2.14529 -0.61757 -0.50066 Kinetic 2733.85731 2716.45899 2758.87813 -41.48846 -13.64673 -13.11517 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2364888 -11.1353002 -11.6597322 0.1534109 0.0339199 0.1595013 in kB -2.0003164 -1.9823028 -2.0756621 0.0273102 0.0060384 0.0283944 external PRESSURE = -2.0194271 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 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-.166E+02 -.357E+01 -.556E+01 0.279E+01 0.109E-01 0.953E-02 0.142E-02 ----------------------------------------------------------------------------------------------- -.422E+02 0.227E+02 0.915E+02 0.227E-12 -.156E-12 0.782E-13 0.429E+02 -.222E+02 -.918E+02 -.621E+00 -.486E+00 0.300E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.53282 11.10152 6.32905 -0.003261 -0.002169 0.000977 10.91107 8.92186 8.52538 -0.005999 0.000019 -0.000152 13.66254 10.79237 6.17161 -0.001076 -0.000092 -0.000234 17.72577 6.55226 4.64972 -0.000123 -0.001820 -0.001706 15.80495 7.39744 6.95383 -0.003491 -0.001386 -0.000281 15.42071 4.55733 4.02643 -0.000470 -0.002665 0.000128 9.95973 10.44082 7.99463 0.031469 0.003738 0.000938 12.18932 11.94430 6.26568 0.010571 0.002108 -0.001518 6.80322 10.11280 8.33432 0.014144 0.030606 -0.012195 5.13399 8.45391 10.18367 0.002246 -0.022636 0.014765 6.68333 7.13912 7.84465 0.002381 -0.015680 0.017675 17.58241 7.22131 6.40448 -0.001169 0.015894 0.004816 17.24753 4.77122 4.38038 -0.004027 -0.012407 0.004629 19.57341 9.61967 6.90975 0.000155 0.008121 -0.001083 19.30305 11.79494 8.97084 -0.119380 -0.038547 -0.030170 18.38928 12.31514 6.13182 0.070298 -0.034189 -0.183157 10.06035 11.64632 9.12338 -0.012643 -0.011740 0.003541 8.37335 10.00080 7.87480 -0.008400 -0.005751 0.000365 12.23847 12.83264 7.69178 -0.008955 -0.000379 0.002494 12.19995 12.96278 4.94891 -0.010861 -0.002001 0.011532 18.44118 6.24098 7.42541 -0.000782 -0.015283 -0.001590 18.26209 8.72242 6.47957 0.000618 -0.003267 0.005002 17.70477 3.99715 5.79455 -0.000524 -0.000568 -0.000504 18.13948 4.03203 3.18242 0.003342 0.006722 -0.016547 6.21534 8.53914 8.80573 -0.006177 -0.006207 -0.000485 6.71978 7.38555 6.14124 -0.011296 -0.002465 -0.008979 3.70804 9.41942 10.07677 -0.002860 -0.003073 -0.004584 19.10872 11.24104 7.31486 0.014379 0.012795 0.058840 18.72457 11.93008 4.48314 -0.056631 0.004752 0.081560 20.88597 12.19096 9.51583 0.088317 0.029944 0.014475 10.51978 10.29322 5.57823 0.000066 -0.002655 -0.000355 9.78507 11.84442 5.99833 -0.006272 0.002384 -0.001467 10.77304 12.28973 8.92718 0.004999 0.000379 -0.005583 10.81125 8.10194 7.79788 -0.000085 -0.002521 0.001753 10.53094 8.56067 9.49297 0.001799 -0.002957 0.002056 11.98259 9.14180 8.64952 -0.007579 0.000638 -0.001119 14.61612 11.34526 6.16003 -0.004863 0.000074 0.001022 13.61983 10.18040 5.25698 0.000647 0.003298 0.003122 13.69160 10.10877 7.03312 -0.000880 0.004416 -0.002441 12.99551 13.41921 7.84622 0.002721 0.007064 -0.001082 13.05015 13.13768 4.51696 0.005732 -0.000600 -0.004597 6.63135 11.02704 9.50381 -0.002702 -0.001391 0.001256 6.03938 10.64542 7.16835 -0.005059 -0.000555 -0.001921 4.74806 7.01935 10.30589 0.000060 0.006319 0.003867 5.82564 8.94030 11.41206 0.005417 0.006990 -0.002244 8.06073 6.70577 8.21976 0.002764 0.001668 -0.001146 5.68942 6.07157 8.15089 -0.003696 -0.003187 -0.003290 7.51244 7.86669 5.72319 0.008526 0.004385 -0.010688 5.86524 7.60048 5.63247 -0.006025 0.003520 -0.006780 3.70337 10.37154 10.43231 -0.002103 0.010755 0.000582 3.02867 9.30045 9.32938 -0.000846 0.002709 0.001551 17.14316 7.18726 3.96028 0.001683 0.004347 0.001502 18.78566 6.65448 4.35595 0.001070 0.002952 0.000312 18.39494 5.29842 7.16211 0.002249 0.002049 0.002222 15.23116 8.05680 6.28522 0.004363 0.001702 0.000034 15.76797 7.82655 7.96677 0.000242 -0.000142 -0.002086 15.30109 6.41933 6.98896 -0.002653 0.000094 -0.001036 15.14085 3.49511 3.95703 0.007656 -0.001720 0.001566 15.14246 5.04072 3.07628 -0.003889 -0.001952 -0.000346 14.80797 5.01505 4.81770 0.002638 -0.003567 0.003639 17.78705 3.03037 5.76089 0.006023 0.007945 -0.005242 17.74261 3.95008 2.30175 0.005618 0.003399 0.008478 20.23433 9.04469 8.11959 -0.000325 0.002206 -0.002050 20.52452 9.61231 5.75980 0.000953 -0.002099 -0.001811 18.47746 13.03678 9.07058 0.012614 -0.005567 -0.005568 18.81204 10.73535 9.89654 0.008990 0.002795 -0.002478 16.89796 12.29892 6.24465 -0.013274 0.005669 0.011995 18.90102 13.69181 6.40066 -0.006141 -0.007934 0.008185 18.23241 11.16009 4.03490 0.013349 0.024333 0.019775 19.67299 12.00017 4.12101 -0.008190 -0.006998 0.016047 21.52697 11.44717 9.78297 -0.002448 0.006210 0.003146 21.39499 12.97205 9.10750 -0.002945 -0.006828 0.012665 ----------------------------------------------------------------------------------- total drift: -0.002675 -0.031967 0.011891 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5369527214 eV energy without entropy= -383.5861571092 energy(sigma->0) = -383.55335418 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.494 0.013 2.178 2 0.672 1.504 0.017 2.193 3 0.672 1.504 0.017 2.193 4 0.672 1.492 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.666 0.959 0.334 1.960 8 0.672 0.959 0.317 1.947 9 0.674 0.965 0.273 1.912 10 0.678 0.982 0.237 1.897 11 0.679 0.981 0.235 1.895 12 0.667 0.960 0.335 1.961 13 0.672 0.958 0.318 1.948 14 0.674 0.967 0.273 1.913 15 0.678 0.983 0.238 1.899 16 0.679 0.977 0.238 1.895 17 1.244 2.947 0.010 4.202 18 1.233 2.980 0.004 4.217 19 1.243 2.949 0.010 4.202 20 1.246 2.943 0.011 4.199 21 1.245 2.946 0.011 4.202 22 1.235 2.974 0.005 4.214 23 1.242 2.951 0.010 4.203 24 1.245 2.944 0.010 4.200 25 0.976 2.187 0.006 3.169 26 0.963 2.236 0.014 3.213 27 0.962 2.237 0.014 3.212 28 0.974 2.200 0.006 3.180 29 0.962 2.238 0.014 3.214 30 0.964 2.236 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.155 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.04 91.91 total amount of memory used by VASP MPI-rank0 1508473. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7995. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 244.070 User time (sec): 240.599 System time (sec): 3.471 Elapsed time (sec): 244.515 Maximum memory used (kb): 2836700. Average memory used (kb): N/A Minor page faults: 207330 Major page faults: 0 Voluntary context switches: 3813