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 01:00:43 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 0.596 0.299- 70 1.01 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 1.01 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) 0.351093550 0.555073070 0.421939960 0.363701620 0.446092500 0.568358760 0.455418620 0.539619360 0.411441040 0.590860790 0.327618070 0.309978630 0.526832470 0.369874490 0.463586070 0.514025360 0.227865800 0.268429960 0.331982390 0.522030380 0.532972140 0.406310390 0.597214410 0.417712460 0.226759860 0.505641960 0.555625270 0.171134100 0.422693690 0.678908900 0.222775340 0.356957580 0.522978720 0.586077050 0.361054730 0.426973140 0.574917790 0.238554340 0.292025830 0.652445030 0.480969030 0.460657600 0.643454780 0.589757870 0.598085890 0.612976890 0.615759160 0.408816080 0.335349740 0.582319920 0.608228940 0.279130960 0.500038590 0.524979310 0.407950090 0.641636360 0.512788790 0.406668370 0.648144220 0.329924470 0.614704990 0.312053780 0.495028520 0.608744360 0.436130890 0.431974320 0.590156930 0.199858870 0.386298480 0.604653210 0.201612420 0.212165710 0.207176940 0.426950970 0.587048080 0.223994520 0.369270700 0.409409780 0.123601700 0.470971320 0.671793550 0.636954000 0.562053800 0.487644090 0.624188900 0.596453810 0.298813050 0.696140190 0.609542300 0.634407750 0.350659350 0.514660980 0.371884660 0.326166580 0.592221110 0.399887130 0.359097970 0.614480620 0.595144940 0.360374320 0.405095350 0.519860570 0.351031520 0.428030840 0.632867300 0.399417760 0.457089520 0.576634350 0.487202290 0.567262960 0.410670370 0.453994310 0.509022130 0.350467770 0.456386510 0.505440130 0.468873920 0.433180290 0.670961330 0.523079660 0.435000180 0.656881350 0.301133630 0.221045520 0.551351140 0.633583420 0.201313490 0.532271740 0.477888010 0.158270820 0.350971740 0.687063020 0.194189990 0.447020270 0.760805110 0.268691720 0.335288410 0.547979870 0.189647450 0.303578480 0.543391470 0.250414810 0.393335080 0.381541640 0.195503960 0.380027290 0.375492800 0.123446350 0.518579680 0.695485800 0.100954250 0.465022460 0.621956390 0.571439280 0.359364770 0.264019020 0.626188390 0.332725060 0.290397660 0.613165450 0.264913230 0.477470830 0.507706220 0.402841420 0.419014490 0.525598610 0.391327740 0.531117820 0.510035670 0.320968150 0.465927410 0.504698440 0.174752740 0.263804670 0.504746140 0.252033810 0.205085910 0.493600600 0.250747940 0.321182710 0.592906410 0.151522190 0.384054460 0.591419570 0.197505490 0.153443580 0.674477520 0.452237340 0.541302470 0.684148770 0.480616950 0.383982820 0.615916000 0.651832300 0.604694640 0.627068360 0.536769240 0.659750670 0.563257770 0.614953190 0.416308870 0.630034150 0.684588810 0.426698080 0.607753400 0.558041430 0.269015290 0.655723390 0.600005140 0.274770030 0.717588370 0.572325780 0.652215080 0.713189100 0.648646620 0.607142710 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) 0.35109355 0.55507307 0.42193996 0.36370162 0.44609250 0.56835876 0.45541862 0.53961936 0.41144104 0.59086079 0.32761807 0.30997863 0.52683247 0.36987449 0.46358607 0.51402536 0.22786580 0.26842996 0.33198239 0.52203038 0.53297214 0.40631039 0.59721441 0.41771246 0.22675986 0.50564196 0.55562527 0.17113410 0.42269369 0.67890890 0.22277534 0.35695758 0.52297872 0.58607705 0.36105473 0.42697314 0.57491779 0.23855434 0.29202583 0.65244503 0.48096903 0.46065760 0.64345478 0.58975787 0.59808589 0.61297689 0.61575916 0.40881608 0.33534974 0.58231992 0.60822894 0.27913096 0.50003859 0.52497931 0.40795009 0.64163636 0.51278879 0.40666837 0.64814422 0.32992447 0.61470499 0.31205378 0.49502852 0.60874436 0.43613089 0.43197432 0.59015693 0.19985887 0.38629848 0.60465321 0.20161242 0.21216571 0.20717694 0.42695097 0.58704808 0.22399452 0.36927070 0.40940978 0.12360170 0.47097132 0.67179355 0.63695400 0.56205380 0.48764409 0.62418890 0.59645381 0.29881305 0.69614019 0.60954230 0.63440775 0.35065935 0.51466098 0.37188466 0.32616658 0.59222111 0.39988713 0.35909797 0.61448062 0.59514494 0.36037432 0.40509535 0.51986057 0.35103152 0.42803084 0.63286730 0.39941776 0.45708952 0.57663435 0.48720229 0.56726296 0.41067037 0.45399431 0.50902213 0.35046777 0.45638651 0.50544013 0.46887392 0.43318029 0.67096133 0.52307966 0.43500018 0.65688135 0.30113363 0.22104552 0.55135114 0.63358342 0.20131349 0.53227174 0.47788801 0.15827082 0.35097174 0.68706302 0.19418999 0.44702027 0.76080511 0.26869172 0.33528841 0.54797987 0.18964745 0.30357848 0.54339147 0.25041481 0.39333508 0.38154164 0.19550396 0.38002729 0.37549280 0.12344635 0.51857968 0.69548580 0.10095425 0.46502246 0.62195639 0.57143928 0.35936477 0.26401902 0.62618839 0.33272506 0.29039766 0.61316545 0.26491323 0.47747083 0.50770622 0.40284142 0.41901449 0.52559861 0.39132774 0.53111782 0.51003567 0.32096815 0.46592741 0.50469844 0.17475274 0.26380467 0.50474614 0.25203381 0.20508591 0.49360060 0.25074794 0.32118271 0.59290641 0.15152219 0.38405446 0.59141957 0.19750549 0.15344358 0.67447752 0.45223734 0.54130247 0.68414877 0.48061695 0.38398282 0.61591600 0.65183230 0.60469464 0.62706836 0.53676924 0.65975067 0.56325777 0.61495319 0.41630887 0.63003415 0.68458881 0.42669808 0.60775340 0.55804143 0.26901529 0.65572339 0.60000514 0.27477003 0.71758837 0.57232578 0.65221508 0.71318910 0.64864662 0.60714271 position of ions in cartesian coordinates (Angst): 10.53280650 11.10146140 6.32909940 10.91104860 8.92185000 8.52538140 13.66255860 10.79238720 6.17161560 17.72582370 6.55236140 4.64967945 15.80497410 7.39748980 6.95379105 15.42076080 4.55731600 4.02644940 9.95947170 10.44060760 7.99458210 12.18931170 11.94428820 6.26568690 6.80279580 10.11283920 8.33437905 5.13402300 8.45387380 10.18363350 6.68326020 7.13915160 7.84468080 17.58231150 7.22109460 6.40459710 17.24753370 4.77108680 4.38038745 19.57335090 9.61938060 6.90986400 19.30364340 11.79515740 8.97128835 18.38930670 12.31518320 6.13224120 10.06049220 11.64639840 9.12343410 8.37392880 10.00077180 7.87468965 12.23850270 12.83272720 7.69183185 12.20005110 12.96288440 4.94886705 18.44114970 6.24107560 7.42542780 18.26233080 8.72261780 6.47961480 17.70470790 3.99717740 5.79447720 18.13959630 4.03224840 3.18248565 6.21530820 8.53901940 8.80572120 6.71983560 7.38541400 6.14114670 3.70805100 9.41942640 10.07690325 19.10862000 11.24107600 7.31466135 18.72566700 11.92907620 4.48219575 20.88420570 12.19084600 9.51611625 10.51978050 10.29321960 5.57826990 9.78499740 11.84442220 5.99830695 10.77293910 12.28961240 8.92717410 10.81122960 8.10190700 7.79790855 10.53094560 8.56061680 9.49300950 11.98253280 9.14179040 8.64951525 14.61606870 11.34525920 6.16005555 13.61982930 10.18044260 5.25701655 13.69159530 10.10880260 7.03310880 12.99540870 13.41922660 7.84619490 13.05000540 13.13762700 4.51700445 6.63136560 11.02702280 9.50375130 6.03940470 10.64543480 7.16832015 4.74812460 7.01943480 10.30594530 5.82569970 8.94040540 11.41207665 8.06075160 6.70576820 8.21969805 5.68942350 6.07156960 8.15087205 7.51244430 7.86670160 5.72312460 5.86511880 7.60054580 5.63239200 3.70339050 10.37159360 10.43228700 3.02862750 9.30044920 9.32934585 17.14317840 7.18729540 3.96028530 18.78565170 6.65450120 4.35596490 18.39496350 5.29826460 7.16206245 15.23118660 8.05682840 6.28521735 15.76795830 7.82655480 7.96676730 15.30107010 6.41936300 6.98891115 15.14095320 3.49505480 3.95707005 15.14238420 5.04067620 3.07628865 14.80801800 5.01495880 4.81774065 17.78719230 3.03044380 5.76081690 17.74258710 3.95010980 2.30165370 20.23432560 9.04474680 8.11953705 20.52446310 9.61233900 5.75974230 18.47748000 13.03664600 9.07041960 18.81205080 10.73538480 9.89626005 16.89773310 12.29906380 6.24463305 18.90102450 13.69177620 6.40047120 18.23260200 11.16082860 4.03522935 19.67170170 12.00010280 4.12155045 21.52765110 11.44651560 9.78322620 21.39567300 12.97293240 9.10714065 -------------------------------------------------------------------------------------------------------- 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) : 0.1617901E+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 = 14451.06314855 -Hartree energ DENC = -19969.57700533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63876758 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03002235 eigenvalues EBANDS = -933.04433593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1617.90050470 eV energy without entropy = 1617.93052705 energy(sigma->0) = 1617.91051215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1321185E+04 (-0.1243883E+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 = 14451.06314855 -Hartree energ DENC = -19969.57700533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63876758 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04718105 eigenvalues EBANDS = -2254.30672539 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 296.71531864 eV energy without entropy = 296.66813759 energy(sigma->0) = 296.69959162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6547463E+03 (-0.6510423E+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 = 14451.06314855 -Hartree energ DENC = -19969.57700533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63876758 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01941907 eigenvalues EBANDS = -2909.02530019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.03101814 eV energy without entropy = -358.05043721 energy(sigma->0) = -358.03749116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7544991E+02 (-0.7513629E+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 = 14451.06314855 -Hartree energ DENC = -19969.57700533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63876758 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03042742 eigenvalues EBANDS = -2984.48621568 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.48092528 eV energy without entropy = -433.51135270 energy(sigma->0) = -433.49106775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1711231E+01 (-0.1708526E+01) number of electron 183.9999974 magnetization augmentation part 8.2937223 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 = 14451.06314855 -Hartree energ DENC = -19969.57700533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63876758 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03067077 eigenvalues EBANDS = -2986.19768979 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.19215604 eV energy without entropy = -435.22282681 energy(sigma->0) = -435.20237963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4606738E+02 (-0.1503309E+02) number of electron 183.9999978 magnetization augmentation part 6.3962712 magnetization Broyden mixing: rms(total) = 0.20824E+01 rms(broyden)= 0.20817E+01 rms(prec ) = 0.21204E+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 = 14451.06314855 -Hartree energ DENC = -20396.39450772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.98462041 PAW double counting = 10127.55090833 -9982.06741641 entropy T*S EENTRO = 0.04415685 eigenvalues EBANDS = -2533.54738744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.12477186 eV energy without entropy = -389.16892870 energy(sigma->0) = -389.13949080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3517440E+01 (-0.1246919E+01) number of electron 183.9999978 magnetization augmentation part 6.1016131 magnetization Broyden mixing: rms(total) = 0.10418E+01 rms(broyden)= 0.10416E+01 rms(prec ) = 0.10670E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 1.2885 1.2885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20536.75739515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.20814273 PAW double counting = 15033.71630957 -14888.95309481 entropy T*S EENTRO = 0.04635535 eigenvalues EBANDS = -2397.17250331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60733148 eV energy without entropy = -385.65368683 energy(sigma->0) = -385.62278326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1444220E+01 (-0.2478169E+00) number of electron 183.9999976 magnetization augmentation part 6.1977217 magnetization Broyden mixing: rms(total) = 0.42979E+00 rms(broyden)= 0.42972E+00 rms(prec ) = 0.44840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 2.2685 1.0740 1.0740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20607.36629058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.20642293 PAW double counting = 17256.95855154 -17112.40472870 entropy T*S EENTRO = 0.02422478 eigenvalues EBANDS = -2328.88614605 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.16311194 eV energy without entropy = -384.18733672 energy(sigma->0) = -384.17118687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5747660E+00 (-0.7142600E-01) number of electron 183.9999976 magnetization augmentation part 6.1684098 magnetization Broyden mixing: rms(total) = 0.11814E+00 rms(broyden)= 0.11792E+00 rms(prec ) = 0.13896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3323 2.3002 1.1006 0.9642 0.9642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20687.93896076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.40108504 PAW double counting = 18931.12603222 -18786.87264240 entropy T*S EENTRO = 0.03809284 eigenvalues EBANDS = -2251.64680698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58834590 eV energy without entropy = -383.62643875 energy(sigma->0) = -383.60104352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.4243381E-01 (-0.5385068E-01) number of electron 183.9999976 magnetization augmentation part 6.1590772 magnetization Broyden mixing: rms(total) = 0.78586E-01 rms(broyden)= 0.78423E-01 rms(prec ) = 0.94782E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2588 2.2473 1.3708 1.0270 1.0270 0.6217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20704.90835534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.90104131 PAW double counting = 19007.26802960 -18862.98285509 entropy T*S EENTRO = 0.02670084 eigenvalues EBANDS = -2235.15532754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54591209 eV energy without entropy = -383.57261293 energy(sigma->0) = -383.55481237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2644916E-01 (-0.3081550E-02) number of electron 183.9999976 magnetization augmentation part 6.1559742 magnetization Broyden mixing: rms(total) = 0.60602E-01 rms(broyden)= 0.60570E-01 rms(prec ) = 0.75437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3362 2.0458 2.0458 1.1085 1.1085 0.8542 0.8542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20717.93936953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.16129633 PAW double counting = 18998.18231875 -18853.84297339 entropy T*S EENTRO = 0.03498295 eigenvalues EBANDS = -2222.42057218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51946293 eV energy without entropy = -383.55444588 energy(sigma->0) = -383.53112391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.2465218E-01 (-0.1197153E-01) number of electron 183.9999976 magnetization augmentation part 6.1534977 magnetization Broyden mixing: rms(total) = 0.79891E-01 rms(broyden)= 0.79647E-01 rms(prec ) = 0.90839E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2090 2.2075 1.7751 1.2145 1.2145 0.9801 0.7581 0.3134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20739.20548409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58201454 PAW double counting = 18994.77572842 -18850.37246990 entropy T*S EENTRO = 0.04245175 eigenvalues EBANDS = -2201.62190561 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49481075 eV energy without entropy = -383.53726250 energy(sigma->0) = -383.50896134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.7852924E-02 (-0.6978775E-02) number of electron 183.9999976 magnetization augmentation part 6.1516800 magnetization Broyden mixing: rms(total) = 0.46641E-01 rms(broyden)= 0.46411E-01 rms(prec ) = 0.55766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2147 2.4788 2.4788 1.1377 1.1377 0.9482 0.5893 0.5893 0.3579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20742.74972784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64940235 PAW double counting = 18998.79163074 -18854.38305772 entropy T*S EENTRO = 0.04003299 eigenvalues EBANDS = -2198.14009249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48695783 eV energy without entropy = -383.52699082 energy(sigma->0) = -383.50030216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.2123963E-02 (-0.1441567E-02) number of electron 183.9999976 magnetization augmentation part 6.1524668 magnetization Broyden mixing: rms(total) = 0.37109E-01 rms(broyden)= 0.37035E-01 rms(prec ) = 0.45156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2376 2.6249 2.6249 1.0977 1.0977 0.9719 0.9044 0.7748 0.7748 0.2672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20753.97977503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82031124 PAW double counting = 18975.35459432 -18830.90739929 entropy T*S EENTRO = 0.04108452 eigenvalues EBANDS = -2187.11850376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48483387 eV energy without entropy = -383.52591839 energy(sigma->0) = -383.49852871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3549207E-02 (-0.6221365E-03) number of electron 183.9999976 magnetization augmentation part 6.1504244 magnetization Broyden mixing: rms(total) = 0.26452E-01 rms(broyden)= 0.26446E-01 rms(prec ) = 0.32777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3075 3.2987 2.5514 1.2789 1.2789 1.0295 1.0295 0.9453 0.6939 0.6939 0.2747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20762.32247206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93767884 PAW double counting = 18964.04796821 -18819.59144061 entropy T*S EENTRO = 0.04066219 eigenvalues EBANDS = -2178.90563378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48838307 eV energy without entropy = -383.52904527 energy(sigma->0) = -383.50193714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1162894E-01 (-0.1804831E-02) number of electron 183.9999976 magnetization augmentation part 6.1489476 magnetization Broyden mixing: rms(total) = 0.23950E-01 rms(broyden)= 0.23836E-01 rms(prec ) = 0.28089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 3.4373 2.5570 1.4330 1.4330 1.0395 1.0395 0.8391 0.8391 0.6368 0.6368 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20772.90834397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04766567 PAW double counting = 18940.63581164 -18796.16704153 entropy T*S EENTRO = 0.04247527 eigenvalues EBANDS = -2168.45543324 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50001202 eV energy without entropy = -383.54248729 energy(sigma->0) = -383.51417044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.7648895E-02 (-0.3767610E-03) number of electron 183.9999976 magnetization augmentation part 6.1486364 magnetization Broyden mixing: rms(total) = 0.19635E-01 rms(broyden)= 0.19487E-01 rms(prec ) = 0.22934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2545 3.5571 2.5140 1.3478 1.3478 1.0654 1.0654 0.9584 0.8329 0.8321 0.8321 0.4264 0.2741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20776.40372289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06595942 PAW double counting = 18935.35130163 -18790.88145791 entropy T*S EENTRO = 0.04095951 eigenvalues EBANDS = -2164.98555481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50766091 eV energy without entropy = -383.54862042 energy(sigma->0) = -383.52131408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.6049427E-02 (-0.1230484E-03) number of electron 183.9999976 magnetization augmentation part 6.1490818 magnetization Broyden mixing: rms(total) = 0.94416E-02 rms(broyden)= 0.94270E-02 rms(prec ) = 0.12182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3753 4.4009 2.4672 1.9749 1.3983 1.3983 1.0712 1.0712 1.0287 0.7813 0.7813 0.7817 0.4497 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20778.89667206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08047292 PAW double counting = 18936.32954066 -18791.85732377 entropy T*S EENTRO = 0.04143774 eigenvalues EBANDS = -2162.51601997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51371034 eV energy without entropy = -383.55514807 energy(sigma->0) = -383.52752292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1237982E-01 (-0.2068060E-03) number of electron 183.9999976 magnetization augmentation part 6.1487970 magnetization Broyden mixing: rms(total) = 0.75778E-02 rms(broyden)= 0.75757E-02 rms(prec ) = 0.89806E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4189 5.2125 2.5517 2.2489 1.6096 0.9869 0.9869 1.1282 1.1079 1.1079 0.7493 0.7493 0.6976 0.2742 0.4544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20784.93109474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11665558 PAW double counting = 18934.06694791 -18789.59275761 entropy T*S EENTRO = 0.04168339 eigenvalues EBANDS = -2156.53237882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52609015 eV energy without entropy = -383.56777354 energy(sigma->0) = -383.53998462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4792187E-02 (-0.4970940E-04) number of electron 183.9999976 magnetization augmentation part 6.1487874 magnetization Broyden mixing: rms(total) = 0.62184E-02 rms(broyden)= 0.61863E-02 rms(prec ) = 0.71186E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4272 5.7061 2.4446 2.4446 1.3050 1.2331 1.2331 1.1393 1.1393 0.8160 0.8160 0.8570 0.7782 0.7782 0.2742 0.4435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20786.56780571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12041241 PAW double counting = 18933.29598764 -18788.82130215 entropy T*S EENTRO = 0.04221841 eigenvalues EBANDS = -2154.90524709 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53088234 eV energy without entropy = -383.57310075 energy(sigma->0) = -383.54495514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.3525840E-02 (-0.3114258E-04) number of electron 183.9999976 magnetization augmentation part 6.1484773 magnetization Broyden mixing: rms(total) = 0.47579E-02 rms(broyden)= 0.47321E-02 rms(prec ) = 0.56416E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4885 6.1106 2.9335 2.4188 1.6236 1.6236 1.0777 1.0777 1.1653 1.0217 1.0217 0.7923 0.7923 0.7205 0.7205 0.2742 0.4415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20787.35919810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11937323 PAW double counting = 18933.41325196 -18788.93840518 entropy T*S EENTRO = 0.04198938 eigenvalues EBANDS = -2154.11627360 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53440818 eV energy without entropy = -383.57639756 energy(sigma->0) = -383.54840464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4799389E-02 (-0.2697110E-04) number of electron 183.9999976 magnetization augmentation part 6.1484373 magnetization Broyden mixing: rms(total) = 0.27505E-02 rms(broyden)= 0.27478E-02 rms(prec ) = 0.32329E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5408 6.8240 3.2495 2.4457 1.8726 1.8726 1.0783 1.0783 1.0550 1.0031 1.0031 0.8141 0.8141 0.8239 0.8239 0.7187 0.2742 0.4419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20788.04809644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11281889 PAW double counting = 18936.15466833 -18791.68043086 entropy T*S EENTRO = 0.04225887 eigenvalues EBANDS = -2153.42528050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53920757 eV energy without entropy = -383.58146644 energy(sigma->0) = -383.55329386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2524711E-02 (-0.1337669E-04) number of electron 183.9999976 magnetization augmentation part 6.1483943 magnetization Broyden mixing: rms(total) = 0.14511E-02 rms(broyden)= 0.14478E-02 rms(prec ) = 0.17737E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6109 7.5129 3.8968 2.3329 1.8385 1.8385 1.4458 1.0936 1.0936 1.1020 1.1020 1.0044 1.0044 0.7959 0.7959 0.7120 0.7120 0.2742 0.4417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20788.46151239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11026038 PAW double counting = 18937.75100763 -18793.27680934 entropy T*S EENTRO = 0.04249625 eigenvalues EBANDS = -2153.01202895 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54173228 eV energy without entropy = -383.58422853 energy(sigma->0) = -383.55589770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1969342E-02 (-0.1174409E-04) number of electron 183.9999976 magnetization augmentation part 6.1485276 magnetization Broyden mixing: rms(total) = 0.11410E-02 rms(broyden)= 0.11325E-02 rms(prec ) = 0.13702E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6233 7.8360 4.0584 2.2993 2.2993 1.6059 1.6059 1.1281 1.1281 1.1999 1.0463 1.0463 0.7995 0.7995 0.9153 0.9153 0.7223 0.7223 0.2742 0.4417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20788.59729441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10422650 PAW double counting = 18938.81249153 -18794.33782977 entropy T*S EENTRO = 0.04281966 eigenvalues EBANDS = -2152.87296928 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54370162 eV energy without entropy = -383.58652129 energy(sigma->0) = -383.55797484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.5007281E-03 (-0.2891687E-05) number of electron 183.9999976 magnetization augmentation part 6.1484761 magnetization Broyden mixing: rms(total) = 0.87082E-03 rms(broyden)= 0.87021E-03 rms(prec ) = 0.10563E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6108 7.9316 4.1228 2.4418 2.4418 1.7530 1.7530 1.1470 1.1470 1.1513 1.0314 1.0314 0.9559 0.9559 0.7961 0.7961 0.2742 0.7148 0.7148 0.4417 0.6155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20788.65367501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10400682 PAW double counting = 18938.83276444 -18794.35792704 entropy T*S EENTRO = 0.04297894 eigenvalues EBANDS = -2152.81720464 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54420235 eV energy without entropy = -383.58718129 energy(sigma->0) = -383.55852866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2970591E-03 (-0.8741845E-06) number of electron 183.9999976 magnetization augmentation part 6.1484461 magnetization Broyden mixing: rms(total) = 0.82546E-03 rms(broyden)= 0.82505E-03 rms(prec ) = 0.10315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6832 8.2695 4.9487 2.6029 2.6029 1.9246 1.9246 1.1885 1.1885 1.0421 1.0421 1.1629 1.0762 1.0762 0.7995 0.7995 0.2742 0.4417 0.7788 0.7788 0.7537 0.6719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20788.66623497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10345085 PAW double counting = 18938.46312999 -18793.98816353 entropy T*S EENTRO = 0.04313596 eigenvalues EBANDS = -2152.80467186 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54449941 eV energy without entropy = -383.58763537 energy(sigma->0) = -383.55887806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.3277557E-03 (-0.2646938E-05) number of electron 183.9999976 magnetization augmentation part 6.1484332 magnetization Broyden mixing: rms(total) = 0.10922E-02 rms(broyden)= 0.10911E-02 rms(prec ) = 0.13188E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6183 8.2704 4.9079 2.6042 2.6042 1.9144 1.9144 1.1779 1.1779 1.0455 1.0455 1.1509 1.0790 1.0790 0.7986 0.7986 0.2742 0.4417 0.7773 0.7773 0.7681 0.6823 0.3133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20788.69015097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10270961 PAW double counting = 18938.39759224 -18793.92268585 entropy T*S EENTRO = 0.04345770 eigenvalues EBANDS = -2152.78060403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54482716 eV energy without entropy = -383.58828486 energy(sigma->0) = -383.55931306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) : 0.1744475E-04 (-0.5738319E-06) number of electron 183.9999976 magnetization augmentation part 6.1484273 magnetization Broyden mixing: rms(total) = 0.11695E-02 rms(broyden)= 0.11694E-02 rms(prec ) = 0.13900E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5927 8.2452 4.9398 2.6127 2.6127 1.9229 1.9229 0.8822 1.1828 1.1828 1.0543 1.0543 1.1817 1.0644 1.0644 0.8032 0.8032 0.8277 0.8277 0.7054 0.7054 0.2742 0.4417 0.3203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20788.68611269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10271516 PAW double counting = 18938.41659296 -18793.94167577 entropy T*S EENTRO = 0.04340378 eigenvalues EBANDS = -2152.78458730 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54480972 eV energy without entropy = -383.58821350 energy(sigma->0) = -383.55927765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) : 0.2781562E-05 (-0.9609916E-07) number of electron 183.9999976 magnetization augmentation part 6.1484273 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.06314855 -Hartree energ DENC = -20788.68551728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10284183 PAW double counting = 18938.45811495 -18793.98319268 entropy T*S EENTRO = 0.04334990 eigenvalues EBANDS = -2152.78525780 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54480694 eV energy without entropy = -383.58815684 energy(sigma->0) = -383.55925691 -------------------------------------------------------------------------------------------------------- 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 -57.6024 2 -57.5232 3 -57.9097 4 -57.6979 5 -57.6229 6 -58.0303 7 -93.1720 8 -93.4719 9 -93.2970 10 -93.0143 11 -92.9658 12 -93.2359 13 -93.5966 14 -93.2640 15 -93.0157 16 -93.1272 17 -79.4749 18 -79.9225 19 -80.4033 20 -80.1589 21 -79.5599 22 -79.9038 23 -80.5120 24 -80.2898 25 -72.1828 26 -72.3623 27 -72.5077 28 -72.1227 29 -72.5472 30 -72.4276 31 -41.7072 32 -41.6280 33 -43.5360 34 -41.3343 35 -41.2806 36 -41.3640 37 -41.7010 38 -41.7262 39 -41.6741 40 -44.7611 41 -44.5879 42 -40.0565 43 -39.9566 44 -40.0125 45 -40.0119 46 -39.9197 47 -39.9981 48 -43.0741 49 -43.0868 50 -43.2031 51 -43.2142 52 -41.8248 53 -41.7296 54 -43.6312 55 -41.4492 56 -41.3900 57 -41.4640 58 -41.8149 59 -41.8659 60 -41.7994 61 -44.8218 62 -44.7190 63 -40.0395 64 -39.9851 65 -40.0761 66 -40.0454 67 -40.0980 68 -40.1118 69 -43.2696 70 -43.2699 71 -43.1215 72 -43.1299 E-fermi : -5.3564 XC(G=0): -1.0573 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0709 2.00000 2 -24.9172 2.00000 3 -24.5065 2.00000 4 -24.4125 2.00000 5 -24.2508 2.00000 6 -24.2117 2.00000 7 -23.7231 2.00000 8 -23.6863 2.00000 9 -20.7602 2.00000 10 -20.6918 2.00000 11 -20.5563 2.00000 12 -20.5074 2.00000 13 -19.7718 2.00000 14 -19.7417 2.00000 15 -17.3250 2.00000 16 -17.2129 2.00000 17 -16.8290 2.00000 18 -16.7290 2.00000 19 -16.4308 2.00000 20 -16.3453 2.00000 21 -13.7397 2.00000 22 -13.7349 2.00000 23 -13.4544 2.00000 24 -13.3357 2.00000 25 -12.9828 2.00000 26 -12.9791 2.00000 27 -12.5409 2.00000 28 -12.4145 2.00000 29 -12.4028 2.00000 30 -12.3385 2.00000 31 -11.8098 2.00000 32 -11.7646 2.00000 33 -11.6598 2.00000 34 -11.6173 2.00000 35 -11.5312 2.00000 36 -11.4825 2.00000 37 -10.6995 2.00000 38 -10.6402 2.00000 39 -10.3137 2.00000 40 -10.2179 2.00000 41 -10.0299 2.00000 42 -9.9772 2.00000 43 -9.8800 2.00000 44 -9.8182 2.00000 45 -9.7964 2.00000 46 -9.7756 2.00000 47 -9.7015 2.00000 48 -9.6197 2.00000 49 -9.5382 2.00000 50 -9.4919 2.00000 51 -9.3731 2.00000 52 -9.3326 2.00000 53 -9.2758 2.00000 54 -9.1805 2.00000 55 -9.1576 2.00000 56 -9.1055 2.00000 57 -8.8389 2.00000 58 -8.8134 2.00000 59 -8.7440 2.00000 60 -8.6968 2.00000 61 -8.6270 2.00000 62 -8.4914 2.00000 63 -8.2964 2.00000 64 -8.2636 2.00000 65 -8.2098 2.00000 66 -8.1476 2.00000 67 -8.0230 2.00000 68 -8.0162 2.00000 69 -7.8562 2.00000 70 -7.7834 2.00000 71 -7.7225 2.00000 72 -7.5661 2.00000 73 -7.4740 2.00000 74 -7.3850 2.00000 75 -7.3158 2.00000 76 -7.2599 2.00000 77 -7.2067 2.00000 78 -7.1092 2.00000 79 -7.0781 2.00000 80 -7.0258 2.00000 81 -6.8803 2.00000 82 -6.8357 2.00000 83 -6.7267 2.00000 84 -6.6630 2.00000 85 -6.2692 2.00000 86 -6.2399 2.00000 87 -6.0404 2.00001 88 -6.0288 2.00002 89 -5.7508 2.01748 90 -5.5831 2.06802 91 -5.5357 2.02165 92 -5.4890 1.89281 93 -0.9273 -0.00000 94 -0.7313 -0.00000 95 -0.5141 -0.00000 96 -0.4675 -0.00000 97 -0.2916 -0.00000 98 -0.2727 -0.00000 99 -0.1134 -0.00000 100 -0.0518 -0.00000 101 0.0500 0.00000 102 0.2005 0.00000 103 0.2279 0.00000 104 0.2464 0.00000 105 0.3013 0.00000 106 0.3515 0.00000 107 0.3950 0.00000 108 0.4294 0.00000 109 0.4692 0.00000 110 0.4776 0.00000 111 0.5210 0.00000 112 0.5629 0.00000 113 0.6007 0.00000 114 0.6681 0.00000 115 0.6916 0.00000 116 0.7098 0.00000 117 0.7394 0.00000 118 0.7630 0.00000 119 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-0.030 -0.017 -3.078 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 -0.195 0.156 -0.005 1.600 -0.007 0.005 0.128 0.002 -0.114 0.083 0.003 -0.007 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 3021.74379 5441.68829 5987.61864 977.20477 1041.18015 -849.52711 Hartree 5104.98540 7465.93590 8217.97293 745.06322 877.83079 -810.25138 E(xc) -724.02856 -723.56707 -724.03573 0.71729 0.40483 0.00678 Local -10107.21382-14870.07801-16210.33754 -1679.57194 -1905.91067 1672.39682 n-local -63.31622 -63.57814 -66.53373 0.32051 0.48693 1.23016 augment 10.05439 9.31642 11.93455 -2.14306 -0.60225 -0.50404 Kinetic 2733.86335 2716.33714 2758.95646 -41.39615 -13.28055 -13.17262 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1489433 -11.1827285 -11.6616729 0.1946451 0.1092205 0.1786276 in kB -1.9847316 -1.9907460 -2.0760076 0.0346507 0.0194434 0.0317992 external PRESSURE = -2.0171617 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 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0.568E-13 0.391E-13 0.429E+02 -.219E+02 -.924E+02 -.172E+00 -.106E+00 0.415E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.53281 11.10146 6.32910 -0.001802 0.002142 -0.000853 10.91105 8.92185 8.52538 -0.004671 -0.001390 0.000999 13.66256 10.79239 6.17162 -0.001706 -0.000371 0.000248 17.72582 6.55236 4.64968 -0.001584 -0.005023 0.001356 15.80497 7.39749 6.95379 -0.003541 -0.002555 0.001283 15.42076 4.55732 4.02645 -0.000780 -0.003389 -0.000691 9.95947 10.44061 7.99458 0.042325 0.013361 0.007251 12.18931 11.94429 6.26569 0.006663 0.003863 0.001149 6.80280 10.11284 8.33438 0.031169 0.005584 -0.011262 5.13402 8.45387 10.18363 0.003752 -0.011272 0.005741 6.68326 7.13915 7.84468 0.000019 -0.002599 0.011711 17.58231 7.22109 6.40460 0.000286 0.027354 0.000719 17.24753 4.77109 4.38039 -0.005286 -0.005524 0.003473 19.57335 9.61938 6.90986 0.010938 0.007425 0.003099 19.30364 11.79516 8.97129 -0.112429 -0.024309 -0.028634 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4.35596 0.003385 0.003029 -0.000363 18.39496 5.29826 7.16206 0.003294 0.012921 0.005390 15.23119 8.05683 6.28522 0.004298 0.001898 -0.000052 15.76796 7.82655 7.96677 0.000308 -0.000526 -0.003315 15.30107 6.41936 6.98891 -0.002007 0.001373 -0.001264 15.14095 3.49505 3.95707 0.007534 -0.002179 0.001339 15.14238 5.04068 3.07629 -0.003529 -0.001897 -0.000259 14.80802 5.01496 4.81774 0.001714 -0.002817 0.004693 17.78719 3.03044 5.76082 0.006581 0.005981 -0.005181 17.74259 3.95011 2.30165 0.009786 0.003702 0.017721 20.23433 9.04475 8.11954 0.000268 0.001111 -0.000710 20.52446 9.61234 5.75974 0.000193 -0.002328 -0.001591 18.47748 13.03665 9.07042 0.007163 -0.005489 -0.009659 18.81205 10.73538 9.89626 0.002946 -0.004205 -0.006247 16.89773 12.29906 6.24463 -0.005944 0.006382 0.004280 18.90102 13.69178 6.40047 -0.003755 -0.003043 -0.000568 18.23260 11.16083 4.03523 -0.022645 -0.026021 -0.024833 19.67170 12.00010 4.12155 0.109538 0.000849 -0.037341 21.52765 11.44652 9.78323 -0.058948 0.059324 -0.019349 21.39567 12.97293 9.10714 -0.056856 -0.075778 0.046642 ----------------------------------------------------------------------------------- total drift: -0.004537 -0.029770 0.017340 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5448069384 eV energy without entropy= -383.5881568407 energy(sigma->0) = -383.55925691 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.675 0.965 0.272 1.912 10 0.678 0.982 0.237 1.897 11 0.679 0.981 0.235 1.896 12 0.667 0.959 0.334 1.961 13 0.672 0.958 0.318 1.948 14 0.674 0.967 0.273 1.914 15 0.678 0.983 0.239 1.900 16 0.679 0.977 0.237 1.893 17 1.244 2.948 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 4.199 25 0.976 2.189 0.006 3.171 26 0.963 2.237 0.014 3.214 27 0.962 2.237 0.014 3.212 28 0.974 2.199 0.006 3.179 29 0.963 2.237 0.014 3.213 30 0.964 2.235 0.014 3.213 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 0.162 0.004 0.000 0.166 71 0.160 0.004 0.000 0.164 72 0.160 0.004 0.000 0.164 -------------------------------------------------- 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): 304.688 User time (sec): 300.377 System time (sec): 4.311 Elapsed time (sec): 305.065 Maximum memory used (kb): 2843000. Average memory used (kb): N/A Minor page faults: 228747 Major page faults: 0 Voluntary context switches: 4745