vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 02:21:26 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 57 1.10 56 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 1.75 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 1.72 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 1.75 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 1.02 69 1.02 16 1.72 30 0.696 0.610 0.635- 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 0.381- 26 1.02 49 0.195 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) 0.351090210 0.555080430 0.421932310 0.363684560 0.446061650 0.568373900 0.455407580 0.539636230 0.411448090 0.590856540 0.327615910 0.309992800 0.526824050 0.369874680 0.463582570 0.514026970 0.227838320 0.268430470 0.332020650 0.522021190 0.532981470 0.406309970 0.597224710 0.417733740 0.226794780 0.505638880 0.555570420 0.171144080 0.422701030 0.678929500 0.222766540 0.356956610 0.522967260 0.586082830 0.361081330 0.426992960 0.574920690 0.238564460 0.292005630 0.652461070 0.481002960 0.460671100 0.643386660 0.589749660 0.598055530 0.612990830 0.615732510 0.408649020 0.335346980 0.582269580 0.608257500 0.279102800 0.500005420 0.524978570 0.407930540 0.641653720 0.512807450 0.406655380 0.648170660 0.329978220 0.614691360 0.312006600 0.495033990 0.608745820 0.436094520 0.432021890 0.590149740 0.199873630 0.386302150 0.604697560 0.201717410 0.212096890 0.207150900 0.426963340 0.587005630 0.223983240 0.369232440 0.409346970 0.123605130 0.470972490 0.671831020 0.636964520 0.562076830 0.487674250 0.624164260 0.596327490 0.299084340 0.696244690 0.609637260 0.634571300 0.350659850 0.514644790 0.371901120 0.326145230 0.592203440 0.399893900 0.359092080 0.614443060 0.595108550 0.360368200 0.405065520 0.519883640 0.351037040 0.428001830 0.632891070 0.399393540 0.457090980 0.576626340 0.487193410 0.567283440 0.410687460 0.453995550 0.509037620 0.350476830 0.456381340 0.505462230 0.468875260 0.433161900 0.671003700 0.523061730 0.434986120 0.656859660 0.301121730 0.221039590 0.551347940 0.633564730 0.201301780 0.532279820 0.477845520 0.158284570 0.350980700 0.687126350 0.194210930 0.447081380 0.760777370 0.268695990 0.335289880 0.547923390 0.189634220 0.303557980 0.543373590 0.250395720 0.393327230 0.381495490 0.195496770 0.380052500 0.375462490 0.123451750 0.518598360 0.695450210 0.100964260 0.465035120 0.622004000 0.571449640 0.359399590 0.264036260 0.626193430 0.332746550 0.290407960 0.613179340 0.264876670 0.477460040 0.507726230 0.402868700 0.419004320 0.525592690 0.391331650 0.531109760 0.510021560 0.320981930 0.465897750 0.504745630 0.174713360 0.263828640 0.504718550 0.252003030 0.205102290 0.493620750 0.250695320 0.321235860 0.592968770 0.151544080 0.383985790 0.591431830 0.197530340 0.153436210 0.674492130 0.452241160 0.541318120 0.684135460 0.480611460 0.383964330 0.615909830 0.651845690 0.604611030 0.627063690 0.536696440 0.659722140 0.563279150 0.615024810 0.416320370 0.630032950 0.684540890 0.426609210 0.607650180 0.558023380 0.268921480 0.655762720 0.599992590 0.274784660 0.717572880 0.572401160 0.652213190 0.713193790 0.648628410 0.607259200 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) 0.35109021 0.55508043 0.42193231 0.36368456 0.44606165 0.56837390 0.45540758 0.53963623 0.41144809 0.59085654 0.32761591 0.30999280 0.52682405 0.36987468 0.46358257 0.51402697 0.22783832 0.26843047 0.33202065 0.52202119 0.53298147 0.40630997 0.59722471 0.41773374 0.22679478 0.50563888 0.55557042 0.17114408 0.42270103 0.67892950 0.22276654 0.35695661 0.52296726 0.58608283 0.36108133 0.42699296 0.57492069 0.23856446 0.29200563 0.65246107 0.48100296 0.46067110 0.64338666 0.58974966 0.59805553 0.61299083 0.61573251 0.40864902 0.33534698 0.58226958 0.60825750 0.27910280 0.50000542 0.52497857 0.40793054 0.64165372 0.51280745 0.40665538 0.64817066 0.32997822 0.61469136 0.31200660 0.49503399 0.60874582 0.43609452 0.43202189 0.59014974 0.19987363 0.38630215 0.60469756 0.20171741 0.21209689 0.20715090 0.42696334 0.58700563 0.22398324 0.36923244 0.40934697 0.12360513 0.47097249 0.67183102 0.63696452 0.56207683 0.48767425 0.62416426 0.59632749 0.29908434 0.69624469 0.60963726 0.63457130 0.35065985 0.51464479 0.37190112 0.32614523 0.59220344 0.39989390 0.35909208 0.61444306 0.59510855 0.36036820 0.40506552 0.51988364 0.35103704 0.42800183 0.63289107 0.39939354 0.45709098 0.57662634 0.48719341 0.56728344 0.41068746 0.45399555 0.50903762 0.35047683 0.45638134 0.50546223 0.46887526 0.43316190 0.67100370 0.52306173 0.43498612 0.65685966 0.30112173 0.22103959 0.55134794 0.63356473 0.20130178 0.53227982 0.47784552 0.15828457 0.35098070 0.68712635 0.19421093 0.44708138 0.76077737 0.26869599 0.33528988 0.54792339 0.18963422 0.30355798 0.54337359 0.25039572 0.39332723 0.38149549 0.19549677 0.38005250 0.37546249 0.12345175 0.51859836 0.69545021 0.10096426 0.46503512 0.62200400 0.57144964 0.35939959 0.26403626 0.62619343 0.33274655 0.29040796 0.61317934 0.26487667 0.47746004 0.50772623 0.40286870 0.41900432 0.52559269 0.39133165 0.53110976 0.51002156 0.32098193 0.46589775 0.50474563 0.17471336 0.26382864 0.50471855 0.25200303 0.20510229 0.49362075 0.25069532 0.32123586 0.59296877 0.15154408 0.38398579 0.59143183 0.19753034 0.15343621 0.67449213 0.45224116 0.54131812 0.68413546 0.48061146 0.38396433 0.61590983 0.65184569 0.60461103 0.62706369 0.53669644 0.65972214 0.56327915 0.61502481 0.41632037 0.63003295 0.68454089 0.42660921 0.60765018 0.55802338 0.26892148 0.65576272 0.59999259 0.27478466 0.71757288 0.57240116 0.65221319 0.71319379 0.64862841 0.60725920 position of ions in cartesian coordinates (Angst): 10.53270630 11.10160860 6.32898465 10.91053680 8.92123300 8.52560850 13.66222740 10.79272460 6.17172135 17.72569620 6.55231820 4.64989200 15.80472150 7.39749360 6.95373855 15.42080910 4.55676640 4.02645705 9.96061950 10.44042380 7.99472205 12.18929910 11.94449420 6.26600610 6.80384340 10.11277760 8.33355630 5.13432240 8.45402060 10.18394250 6.68299620 7.13913220 7.84450890 17.58248490 7.22162660 6.40489440 17.24762070 4.77128920 4.38008445 19.57383210 9.62005920 6.91006650 19.30159980 11.79499320 8.97083295 18.38972490 12.31465020 6.12973530 10.06040940 11.64539160 9.12386250 8.37308400 10.00010840 7.87467855 12.23791620 12.83307440 7.69211175 12.19966140 12.96341320 4.94967330 18.44074080 6.24013200 7.42550985 18.26237460 8.72189040 6.48032835 17.70449220 3.99747260 5.79453225 18.14092680 4.03434820 3.18145335 6.21452700 8.53926680 8.80508445 6.71949720 7.38464880 6.14020455 3.70815390 9.41944980 10.07746530 19.10893560 11.24153660 7.31511375 18.72492780 11.92654980 4.48626510 20.88734070 12.19274520 9.51856950 10.51979550 10.29289580 5.57851680 9.78435690 11.84406880 5.99840850 10.77276240 12.28886120 8.92662825 10.81104600 8.10131040 7.79825460 10.53111120 8.56003660 9.49336605 11.98180620 9.14181960 8.64939510 14.61580230 11.34566880 6.16031190 13.61986650 10.18075240 5.25715245 13.69144020 10.10924460 7.03312890 12.99485700 13.42007400 7.84592595 13.04958360 13.13719320 4.51682595 6.63118770 11.02695880 9.50347095 6.03905340 10.64559640 7.16768280 4.74853710 7.01961400 10.30689525 5.82632790 8.94162760 11.41166055 8.06087970 6.70579760 8.21885085 5.68902660 6.07115960 8.15060385 7.51187160 7.86654460 5.72243235 5.86490310 7.60105000 5.63193735 3.70355250 10.37196720 10.43175315 3.02892780 9.30070240 9.33006000 17.14348920 7.18799180 3.96054390 18.78580290 6.65493100 4.35611940 18.39538020 5.29753340 7.16190060 15.23178690 8.05737400 6.28506480 15.76778070 7.82663300 7.96664640 15.30064680 6.41963860 6.98846625 15.14236890 3.49426720 3.95742960 15.14155650 5.04006060 3.07653435 14.80862250 5.01390640 4.81853790 17.78906310 3.03088160 5.75978685 17.74295490 3.95060680 2.30154315 20.23476390 9.04482320 8.11977180 20.52406380 9.61222920 5.75946495 18.47729490 13.03691380 9.06916545 18.81191070 10.73392880 9.89583210 16.89837450 12.30049620 6.24480555 18.90098850 13.69081780 6.39913815 18.22950540 11.16046760 4.03382220 19.67288160 11.99985180 4.12176990 21.52718640 11.44802320 9.78319785 21.39581370 12.97256820 9.10888800 -------------------------------------------------------------------------------------------------------- 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 1508476. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7998. 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 2403 Maximum index for augmentation-charges 4252 (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) : 0.1617878E+04 (-0.4227185E+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 = 14450.56188031 -Hartree energ DENC = -19969.11408303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63667377 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02998811 eigenvalues EBANDS = -933.02638519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1617.87804992 eV energy without entropy = 1617.90803803 energy(sigma->0) = 1617.88804596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1321107E+04 (-0.1243794E+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 = 14450.56188031 -Hartree energ DENC = -19969.11408303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63667377 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04671965 eigenvalues EBANDS = -2254.20959617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 296.77154671 eV energy without entropy = 296.72482705 energy(sigma->0) = 296.75597349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6547724E+03 (-0.6510608E+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 = 14450.56188031 -Hartree energ DENC = -19969.11408303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63667377 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01920869 eigenvalues EBANDS = -2908.95443574 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.00080382 eV energy without entropy = -358.02001251 energy(sigma->0) = -358.00720672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7547939E+02 (-0.7516537E+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 = 14450.56188031 -Hartree energ DENC = -19969.11408303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63667377 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03027404 eigenvalues EBANDS = -2984.44489081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.48019354 eV energy without entropy = -433.51046758 energy(sigma->0) = -433.49028489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1712424E+01 (-0.1709716E+01) number of electron 183.9999978 magnetization augmentation part 8.2936759 magnetization Broyden mixing: rms(total) = 0.42653E+01 rms(broyden)= 0.42628E+01 rms(prec ) = 0.44256E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -19969.11408303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63667377 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03053177 eigenvalues EBANDS = -2986.15757245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.19261746 eV energy without entropy = -435.22314922 energy(sigma->0) = -435.20279471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4606578E+02 (-0.1503541E+02) number of electron 183.9999981 magnetization augmentation part 6.3961045 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= 1.1495 1.1495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20395.89001705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.98220659 PAW double counting = 10126.92565588 -9981.44172067 entropy T*S EENTRO = 0.04263594 eigenvalues EBANDS = -2533.54918664 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.12684005 eV energy without entropy = -389.16947599 energy(sigma->0) = -389.14105203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3519514E+01 (-0.1241400E+01) number of electron 183.9999981 magnetization augmentation part 6.1015980 magnetization Broyden mixing: rms(total) = 0.10412E+01 rms(broyden)= 0.10410E+01 rms(prec ) = 0.10663E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 1.2892 1.2892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20536.08551832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.20395642 PAW double counting = 15031.78581797 -14887.02172165 entropy T*S EENTRO = 0.04323420 eigenvalues EBANDS = -2397.33668033 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60732581 eV energy without entropy = -385.65056001 energy(sigma->0) = -385.62173721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1454038E+01 (-0.2238330E+00) number of electron 183.9999979 magnetization augmentation part 6.1980149 magnetization Broyden mixing: rms(total) = 0.42741E+00 rms(broyden)= 0.42736E+00 rms(prec ) = 0.44611E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4790 2.2831 1.0769 1.0769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20607.01418703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.21067745 PAW double counting = 17257.73889859 -17113.18423926 entropy T*S EENTRO = 0.03058351 eigenvalues EBANDS = -2328.73860660 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15328744 eV energy without entropy = -384.18387095 energy(sigma->0) = -384.16348194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5606701E+00 (-0.7503801E-01) number of electron 183.9999979 magnetization augmentation part 6.1681953 magnetization Broyden mixing: rms(total) = 0.98212E-01 rms(broyden)= 0.98120E-01 rms(prec ) = 0.11747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3674 2.2927 1.0035 1.0035 1.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20688.01693649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.44276830 PAW double counting = 18944.80556290 -18800.55571636 entropy T*S EENTRO = 0.02197410 eigenvalues EBANDS = -2251.09385573 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59261738 eV energy without entropy = -383.61459148 energy(sigma->0) = -383.59994208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5818804E-01 (-0.1086828E-01) number of electron 183.9999979 magnetization augmentation part 6.1560460 magnetization Broyden mixing: rms(total) = 0.84501E-01 rms(broyden)= 0.84416E-01 rms(prec ) = 0.10034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3034 2.2533 1.3087 0.8902 1.0323 1.0323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20706.99050355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.96495695 PAW double counting = 19003.85934231 -18859.56573865 entropy T*S EENTRO = 0.04344215 eigenvalues EBANDS = -2232.64951444 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53442934 eV energy without entropy = -383.57787149 energy(sigma->0) = -383.54891006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.7773637E-02 (-0.3153400E-01) number of electron 183.9999979 magnetization augmentation part 6.1551230 magnetization Broyden mixing: rms(total) = 0.10980E+00 rms(broyden)= 0.10945E+00 rms(prec ) = 0.12676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1889 2.1797 1.6376 1.0745 1.0745 0.7210 0.4463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20718.74322750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.16910206 PAW double counting = 18993.24488875 -18848.89394236 entropy T*S EENTRO = 0.04160781 eigenvalues EBANDS = -2221.14867037 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52665570 eV energy without entropy = -383.56826351 energy(sigma->0) = -383.54052497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2703498E-01 (-0.1802002E-01) number of electron 183.9999979 magnetization augmentation part 6.1560497 magnetization Broyden mixing: rms(total) = 0.70260E-01 rms(broyden)= 0.69873E-01 rms(prec ) = 0.82237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0854 2.2178 1.5472 1.1029 1.1029 0.8588 0.3842 0.3842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20727.60267430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34309117 PAW double counting = 18988.11231555 -18843.72901654 entropy T*S EENTRO = 0.04258617 eigenvalues EBANDS = -2212.46950868 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49962073 eV energy without entropy = -383.54220690 energy(sigma->0) = -383.51381612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.4509490E-02 (-0.5805985E-02) number of electron 183.9999979 magnetization augmentation part 6.1546620 magnetization Broyden mixing: rms(total) = 0.40521E-01 rms(broyden)= 0.40328E-01 rms(prec ) = 0.54117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2053 2.4585 2.4585 1.0784 1.0784 0.9169 0.9169 0.3675 0.3675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20731.53612675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.42652700 PAW double counting = 18994.31916323 -18849.92981424 entropy T*S EENTRO = 0.04112092 eigenvalues EBANDS = -2208.61956730 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49511124 eV energy without entropy = -383.53623215 energy(sigma->0) = -383.50881821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1083460E-01 (-0.2143196E-02) number of electron 183.9999979 magnetization augmentation part 6.1526508 magnetization Broyden mixing: rms(total) = 0.18999E-01 rms(broyden)= 0.18962E-01 rms(prec ) = 0.29289E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2297 2.8426 2.5853 1.0929 1.0929 0.9774 0.8841 0.8841 0.3541 0.3541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20752.73667000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80758286 PAW double counting = 18974.81035086 -18830.36412466 entropy T*S EENTRO = 0.04100026 eigenvalues EBANDS = -2187.84600188 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48427664 eV energy without entropy = -383.52527690 energy(sigma->0) = -383.49794339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3788603E-02 (-0.8902152E-03) number of electron 183.9999979 magnetization augmentation part 6.1491718 magnetization Broyden mixing: rms(total) = 0.25180E-01 rms(broyden)= 0.25157E-01 rms(prec ) = 0.31803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2464 3.1844 2.5453 1.1845 1.1845 0.9936 0.9936 0.9289 0.7084 0.3705 0.3705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20762.76839927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96078612 PAW double counting = 18963.38225992 -18818.92292820 entropy T*S EENTRO = 0.04011011 eigenvalues EBANDS = -2177.98347983 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48806524 eV energy without entropy = -383.52817535 energy(sigma->0) = -383.50143528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1096383E-01 (-0.7636394E-03) number of electron 183.9999979 magnetization augmentation part 6.1497892 magnetization Broyden mixing: rms(total) = 0.13898E-01 rms(broyden)= 0.13763E-01 rms(prec ) = 0.18500E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 3.7624 2.4563 1.7862 1.1701 1.1701 0.9686 0.9686 0.7654 0.7654 0.3709 0.3709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20770.95025903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02475752 PAW double counting = 18938.73090583 -18794.26012856 entropy T*S EENTRO = 0.04077067 eigenvalues EBANDS = -2169.88866140 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49902907 eV energy without entropy = -383.53979974 energy(sigma->0) = -383.51261929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1253889E-01 (-0.4278424E-03) number of electron 183.9999979 magnetization augmentation part 6.1490262 magnetization Broyden mixing: rms(total) = 0.71508E-02 rms(broyden)= 0.71439E-02 rms(prec ) = 0.10141E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4038 4.6269 2.4650 2.3590 1.1512 1.1512 0.9994 0.9994 0.9809 0.6857 0.6857 0.3705 0.3705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20779.12159449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09929782 PAW double counting = 18929.25810558 -18784.78564973 entropy T*S EENTRO = 0.04025382 eigenvalues EBANDS = -2161.80556686 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51156796 eV energy without entropy = -383.55182178 energy(sigma->0) = -383.52498590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.8895050E-02 (-0.1800168E-03) number of electron 183.9999979 magnetization augmentation part 6.1484782 magnetization Broyden mixing: rms(total) = 0.11005E-01 rms(broyden)= 0.10993E-01 rms(prec ) = 0.12715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4402 4.9964 2.4858 2.4858 1.2571 1.2571 1.2539 1.0050 1.0050 0.7772 0.7772 0.6794 0.3714 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20783.53411769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12433635 PAW double counting = 18923.46709311 -18778.99445883 entropy T*S EENTRO = 0.04051821 eigenvalues EBANDS = -2157.42742007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52046301 eV energy without entropy = -383.56098122 energy(sigma->0) = -383.53396908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1005057E-01 (-0.1363293E-03) number of electron 183.9999979 magnetization augmentation part 6.1486612 magnetization Broyden mixing: rms(total) = 0.42165E-02 rms(broyden)= 0.41821E-02 rms(prec ) = 0.52525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5052 5.8607 2.7665 2.5160 1.3781 1.3781 0.9904 0.9904 1.0785 0.9529 0.9529 0.7332 0.7332 0.3713 0.3713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20785.59438017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11785716 PAW double counting = 18930.11164237 -18785.63784912 entropy T*S EENTRO = 0.03998756 eigenvalues EBANDS = -2155.37135727 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53051358 eV energy without entropy = -383.57050113 energy(sigma->0) = -383.54384276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5270840E-02 (-0.3566552E-04) number of electron 183.9999979 magnetization augmentation part 6.1485195 magnetization Broyden mixing: rms(total) = 0.41600E-02 rms(broyden)= 0.41425E-02 rms(prec ) = 0.48393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4974 6.2310 2.8510 2.3955 1.4079 1.2881 1.2881 1.0968 1.0968 0.9433 0.9433 0.8070 0.6852 0.6852 0.3713 0.3713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20786.79968987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11693994 PAW double counting = 18933.68697503 -18789.21226412 entropy T*S EENTRO = 0.03975593 eigenvalues EBANDS = -2154.17108723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53578442 eV energy without entropy = -383.57554034 energy(sigma->0) = -383.54903639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2449609E-02 (-0.9657775E-05) number of electron 183.9999979 magnetization augmentation part 6.1486034 magnetization Broyden mixing: rms(total) = 0.23462E-02 rms(broyden)= 0.23450E-02 rms(prec ) = 0.29319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5916 6.9715 3.3019 2.3541 2.1462 1.2440 1.2440 1.1217 1.1217 1.0129 1.0129 0.8826 0.8826 0.7132 0.7132 0.3713 0.3713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20787.09036915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11239138 PAW double counting = 18933.68712706 -18789.21141976 entropy T*S EENTRO = 0.03982841 eigenvalues EBANDS = -2153.87937787 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53823403 eV energy without entropy = -383.57806243 energy(sigma->0) = -383.55151016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4535406E-02 (-0.2669933E-04) number of electron 183.9999979 magnetization augmentation part 6.1484747 magnetization Broyden mixing: rms(total) = 0.11639E-02 rms(broyden)= 0.11615E-02 rms(prec ) = 0.14916E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6272 7.4949 3.7344 2.3375 2.3375 1.2075 1.2075 1.2003 1.2003 1.0001 1.0001 0.9480 0.9198 0.9198 0.7062 0.7062 0.3713 0.3713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20787.54827411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10514203 PAW double counting = 18937.54108666 -18793.06531056 entropy T*S EENTRO = 0.03981659 eigenvalues EBANDS = -2153.41881595 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54276943 eV energy without entropy = -383.58258602 energy(sigma->0) = -383.55604163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1451775E-02 (-0.6691572E-05) number of electron 183.9999979 magnetization augmentation part 6.1484031 magnetization Broyden mixing: rms(total) = 0.76387E-03 rms(broyden)= 0.76145E-03 rms(prec ) = 0.97761E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7108 8.0070 4.3723 2.5237 2.5237 1.5371 1.5371 1.0634 1.0634 1.0985 1.0985 0.9845 0.9845 1.0413 0.7953 0.7106 0.7106 0.3713 0.3713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20787.67283267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10248036 PAW double counting = 18937.42749501 -18792.95168311 entropy T*S EENTRO = 0.03979757 eigenvalues EBANDS = -2153.29306427 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54422121 eV energy without entropy = -383.58401878 energy(sigma->0) = -383.55748706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1190338E-02 (-0.6379275E-05) number of electron 183.9999979 magnetization augmentation part 6.1484040 magnetization Broyden mixing: rms(total) = 0.62007E-03 rms(broyden)= 0.61927E-03 rms(prec ) = 0.72958E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7313 8.3253 4.8316 2.5972 2.5972 1.6525 1.6525 1.0879 1.0879 1.2136 1.0591 1.0591 0.9777 0.9777 0.3713 0.3713 0.8072 0.8072 0.7094 0.7094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20787.68908601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09958878 PAW double counting = 18936.31495872 -18791.83913861 entropy T*S EENTRO = 0.03978908 eigenvalues EBANDS = -2153.27510942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54541154 eV energy without entropy = -383.58520063 energy(sigma->0) = -383.55867457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2971381E-03 (-0.8870337E-06) number of electron 183.9999979 magnetization augmentation part 6.1483926 magnetization Broyden mixing: rms(total) = 0.45431E-03 rms(broyden)= 0.45393E-03 rms(prec ) = 0.52361E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7593 8.5470 5.0033 2.7713 2.7713 1.7123 1.5720 1.4049 1.4049 1.0290 1.0290 0.3713 0.3713 0.9992 0.9992 0.9865 0.9865 0.9673 0.8455 0.7072 0.7072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20787.71648816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10011003 PAW double counting = 18936.12502888 -18791.64931922 entropy T*S EENTRO = 0.03979707 eigenvalues EBANDS = -2153.24842318 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54570868 eV energy without entropy = -383.58550575 energy(sigma->0) = -383.55897437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2105159E-03 (-0.8639684E-06) number of electron 183.9999979 magnetization augmentation part 6.1483979 magnetization Broyden mixing: rms(total) = 0.20644E-03 rms(broyden)= 0.20589E-03 rms(prec ) = 0.25188E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7707 8.6528 5.4684 3.0801 2.4493 1.9553 1.6300 1.6300 1.0648 1.0648 1.1910 1.1910 0.3713 0.3713 0.9953 0.9953 0.9747 0.9747 0.8534 0.8534 0.7088 0.7088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20787.71452561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09984188 PAW double counting = 18935.41811566 -18790.94239613 entropy T*S EENTRO = 0.03979365 eigenvalues EBANDS = -2153.25033456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54591920 eV energy without entropy = -383.58571285 energy(sigma->0) = -383.55918375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6484408E-04 (-0.2984910E-06) number of electron 183.9999979 magnetization augmentation part 6.1483882 magnetization Broyden mixing: rms(total) = 0.18452E-03 rms(broyden)= 0.18396E-03 rms(prec ) = 0.21898E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7683 8.6977 5.5134 3.1240 2.4788 1.9893 1.9893 1.3091 1.3091 1.3468 1.0636 1.0636 1.1938 0.9908 0.9908 0.3713 0.3713 0.9902 0.9902 0.8519 0.8519 0.7075 0.7075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20787.72151390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10015176 PAW double counting = 18935.65811090 -18791.18248327 entropy T*S EENTRO = 0.03979716 eigenvalues EBANDS = -2153.24363259 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54598404 eV energy without entropy = -383.58578120 energy(sigma->0) = -383.55924976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 196 total energy-change (2. order) :-0.5003527E-04 (-0.1917858E-06) number of electron 183.9999979 magnetization augmentation part 6.1483739 magnetization Broyden mixing: rms(total) = 0.10338E-03 rms(broyden)= 0.10306E-03 rms(prec ) = 0.12751E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8363 8.8484 6.0557 3.9069 2.5585 2.5585 1.6303 1.6303 1.4254 1.4254 1.0756 1.0756 1.3024 0.3713 0.3713 0.9912 0.9912 1.0128 1.0128 0.7076 0.7076 0.8708 0.8708 0.8353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20787.72938797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10034823 PAW double counting = 18935.72042796 -18791.24487898 entropy T*S EENTRO = 0.03979063 eigenvalues EBANDS = -2153.23591985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54603408 eV energy without entropy = -383.58582471 energy(sigma->0) = -383.55929762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.3584264E-04 (-0.1995532E-06) number of electron 183.9999979 magnetization augmentation part 6.1483666 magnetization Broyden mixing: rms(total) = 0.12481E-03 rms(broyden)= 0.12469E-03 rms(prec ) = 0.13566E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7828 8.8385 6.0741 3.8764 2.5767 2.5767 1.7044 1.7044 1.2334 1.2334 1.1081 1.1081 1.2690 0.3713 0.3713 0.9908 0.9908 1.0324 1.0324 0.8500 0.8500 0.7070 0.7070 0.7909 0.7909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20787.72986196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10038329 PAW double counting = 18935.70030421 -18791.22477525 entropy T*S EENTRO = 0.03978482 eigenvalues EBANDS = -2153.23549093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54606992 eV energy without entropy = -383.58585475 energy(sigma->0) = -383.55933153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4582034E-05 (-0.3806957E-07) number of electron 183.9999979 magnetization augmentation part 6.1483666 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56188031 -Hartree energ DENC = -20787.72525584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10025744 PAW double counting = 18935.74128723 -18791.26571573 entropy T*S EENTRO = 0.03978270 eigenvalues EBANDS = -2153.24001620 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54607450 eV energy without entropy = -383.58585721 energy(sigma->0) = -383.55933540 -------------------------------------------------------------------------------------------------------- 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 -57.6072 2 -57.5257 3 -57.9200 4 -57.7030 5 -57.6281 6 -58.0358 7 -93.1756 8 -93.4783 9 -93.2778 10 -92.9960 11 -92.9493 12 -93.2410 13 -93.6020 14 -93.2812 15 -93.0228 16 -93.1546 17 -79.4796 18 -79.9131 19 -80.4102 20 -80.1662 21 -79.5614 22 -79.9168 23 -80.5167 24 -80.2947 25 -72.1589 26 -72.3406 27 -72.4856 28 -72.1420 29 -72.6326 30 -72.3828 31 -41.7103 32 -41.6317 33 -43.5376 34 -41.3373 35 -41.2840 36 -41.3687 37 -41.7119 38 -41.7367 39 -41.6848 40 -44.7651 41 -44.5930 42 -40.0348 43 -39.9348 44 -39.9966 45 -39.9953 46 -39.9045 47 -39.9799 48 -43.0551 49 -43.0678 50 -43.1837 51 -43.1969 52 -41.8294 53 -41.7326 54 -43.6347 55 -41.4556 56 -41.3956 57 -41.4703 58 -41.8211 59 -41.8707 60 -41.8042 61 -44.8255 62 -44.7273 63 -40.0500 64 -40.0056 65 -40.0885 66 -40.0567 67 -40.1191 68 -40.1386 69 -43.3219 70 -43.3064 71 -43.1117 72 -43.1242 E-fermi : -5.3338 XC(G=0): -1.0434 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0750 2.00000 2 -24.9236 2.00000 3 -24.5121 2.00000 4 -24.4185 2.00000 5 -24.2581 2.00000 6 -24.2084 2.00000 7 -23.7298 2.00000 8 -23.6864 2.00000 9 -20.8121 2.00000 10 -20.6712 2.00000 11 -20.5416 2.00000 12 -20.4869 2.00000 13 -19.7895 2.00000 14 -19.7188 2.00000 15 -17.3297 2.00000 16 -17.2203 2.00000 17 -16.8342 2.00000 18 -16.7362 2.00000 19 -16.4357 2.00000 20 -16.3500 2.00000 21 -13.7443 2.00000 22 -13.7330 2.00000 23 -13.4623 2.00000 24 -13.3353 2.00000 25 -13.0068 2.00000 26 -12.9595 2.00000 27 -12.5450 2.00000 28 -12.4196 2.00000 29 -12.4078 2.00000 30 -12.3277 2.00000 31 -11.8221 2.00000 32 -11.7541 2.00000 33 -11.7157 2.00000 34 -11.5981 2.00000 35 -11.5197 2.00000 36 -11.4611 2.00000 37 -10.7174 2.00000 38 -10.6267 2.00000 39 -10.3199 2.00000 40 -10.2234 2.00000 41 -10.0365 2.00000 42 -9.9840 2.00000 43 -9.8862 2.00000 44 -9.8079 2.00000 45 -9.7981 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98 -0.2725 -0.00000 99 -0.1167 -0.00000 100 -0.0573 -0.00000 101 0.0328 0.00000 102 0.1943 0.00000 103 0.2193 0.00000 104 0.2425 0.00000 105 0.2922 0.00000 106 0.3493 0.00000 107 0.3990 0.00000 108 0.4306 0.00000 109 0.4685 0.00000 110 0.4768 0.00000 111 0.5254 0.00000 112 0.5816 0.00000 113 0.6031 0.00000 114 0.6605 0.00000 115 0.7072 0.00000 116 0.7142 0.00000 117 0.7428 0.00000 118 0.7720 0.00000 119 0.8073 0.00000 120 0.8294 0.00000 121 0.8470 0.00000 122 0.8772 0.00000 123 0.9168 0.00000 124 0.9210 0.00000 125 0.9932 0.00000 126 1.0151 0.00000 127 1.0612 0.00000 128 1.0664 0.00000 129 1.0866 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 -0.000 0.010 0.004 13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006 0.000 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 3020.26720 5441.48856 5988.79363 976.54511 1041.50625 -850.53061 Hartree 5106.13448 7464.34702 8217.22137 745.11679 878.27832 -810.28325 E(xc) -724.02103 -723.56583 -724.03295 0.71940 0.40544 0.00888 Local -10107.25538-14868.13602-16210.53037 -1679.19547 -1906.75767 1673.31187 n-local -63.44784 -63.54122 -66.47181 0.26857 0.51569 1.14452 augment 10.06263 9.31052 11.93011 -2.13249 -0.60185 -0.49685 Kinetic 2734.00331 2716.24936 2758.84484 -41.25316 -13.20288 -13.09158 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.4938790 -11.0848725 -11.4824347 0.0687536 0.1432996 0.0629711 in kB -2.0461369 -1.9733257 -2.0440996 0.0122395 0.0255101 0.0112101 external PRESSURE = -2.0211874 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-0.029424 -0.010440 -0.001857 12.18930 11.94449 6.26601 -0.006842 0.005008 0.001083 6.80384 10.11278 8.33356 -0.036719 0.002174 0.007227 5.13432 8.45402 10.18394 0.001764 0.000389 -0.009158 6.68300 7.13913 7.84451 -0.008774 0.006699 -0.002444 17.58248 7.22163 6.40489 -0.011300 -0.021726 0.004713 17.24762 4.77129 4.38008 0.000018 -0.006397 0.001622 19.57383 9.62006 6.91007 -0.002437 -0.023780 0.011393 19.30160 11.79499 8.97083 0.069928 0.022184 0.051384 18.38972 12.31465 6.12974 -0.004685 -0.005777 0.069267 10.06041 11.64539 9.12386 -0.003378 -0.006550 0.002027 8.37308 10.00011 7.87468 0.058000 0.006776 -0.008340 12.23792 12.83307 7.69211 -0.002598 -0.002134 -0.001000 12.19966 12.96341 4.94967 -0.008680 -0.000121 0.007919 18.44074 6.24013 7.42551 -0.001856 -0.009932 -0.004038 18.26237 8.72189 6.48033 0.017887 0.027582 0.005254 17.70449 3.99747 5.79453 0.001505 -0.005181 -0.005183 18.14093 4.03435 3.18145 0.000326 0.007291 -0.005761 6.21453 8.53927 8.80508 -0.000244 -0.003881 -0.004249 6.71950 7.38465 6.14020 -0.008199 -0.007534 0.005296 3.70815 9.41945 10.07747 0.000561 -0.005842 0.002407 19.10894 11.24154 7.31511 -0.020945 0.004870 -0.043630 18.72493 11.92655 4.48627 0.014433 -0.054828 -0.064190 20.88734 12.19275 9.51857 -0.080282 -0.000114 -0.000779 10.51980 10.29290 5.57852 0.000122 -0.000604 0.000713 9.78436 11.84407 5.99841 -0.003302 0.000495 0.000468 10.77276 12.28886 8.92663 0.003948 0.003758 -0.001015 10.81105 8.10131 7.79825 -0.001484 -0.004043 -0.000043 10.53111 8.56004 9.49337 -0.001606 -0.001630 0.002461 11.98181 9.14182 8.64940 -0.000632 -0.001381 0.000179 14.61580 11.34567 6.16031 -0.005643 0.000359 0.001310 13.61987 10.18075 5.25715 -0.001070 0.002267 0.001557 13.69144 10.10924 7.03313 -0.001363 0.001417 0.000737 12.99486 13.42007 7.84593 -0.001181 0.005266 0.000086 13.04958 13.13719 4.51683 0.006916 0.000925 -0.005790 6.63119 11.02696 9.50347 0.001028 -0.002527 -0.005867 6.03905 10.64560 7.16768 0.003560 -0.001140 0.001673 4.74854 7.01961 10.30690 0.002606 0.002631 0.004352 5.82633 8.94163 11.41166 0.002724 0.004478 0.000095 8.06088 6.70580 8.21885 -0.001306 0.000153 -0.004201 5.68903 6.07116 8.15060 0.001522 0.000339 -0.001529 7.51187 7.86654 5.72243 0.005353 0.004016 -0.005394 5.86490 7.60105 5.63194 -0.001093 0.001282 -0.000844 3.70355 10.37197 10.43175 0.002480 0.008249 0.001524 3.02893 9.30070 9.33006 -0.000103 -0.001027 0.000735 17.14349 7.18799 3.96054 0.001380 0.000337 0.002847 18.78580 6.65493 4.35612 -0.004962 -0.000398 0.002223 18.39538 5.29753 7.16190 0.000235 0.008320 0.001101 15.23179 8.05737 6.28506 0.000965 0.002134 -0.000913 15.76778 7.82663 7.96665 -0.001276 -0.000938 -0.001460 15.30065 6.41964 6.98847 -0.003610 -0.002122 -0.001242 15.14237 3.49427 3.95743 0.003417 -0.005336 0.000377 15.14156 5.04006 3.07653 -0.003833 -0.002706 0.000457 14.80862 5.01391 4.81854 0.001528 -0.004271 0.002630 17.78906 3.03088 5.75979 0.006129 0.008676 -0.003701 17.74295 3.95061 2.30154 0.003730 0.001424 0.003417 20.23476 9.04482 8.11977 -0.001516 0.004296 -0.006583 20.52406 9.61223 5.75946 0.001144 0.000459 -0.004432 18.47729 13.03691 9.06917 -0.004031 0.000076 -0.007552 18.81191 10.73393 9.89583 -0.000365 0.001238 -0.011697 16.89837 12.30050 6.24481 -0.007073 0.002525 -0.000854 18.90099 13.69082 6.39914 0.002946 0.003265 -0.008148 18.22951 11.16047 4.03382 0.014186 0.038962 0.011518 19.67288 11.99985 4.12177 -0.022405 -0.008098 0.008649 21.52719 11.44802 9.78320 0.019053 -0.018424 0.006642 21.39581 12.97257 9.10889 0.011431 0.015948 -0.003492 ----------------------------------------------------------------------------------- total drift: -0.004370 -0.032051 0.013883 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5460745028 eV energy without entropy= -383.5858572070 energy(sigma->0) = -383.55933540 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.505 0.017 2.194 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 1.959 8 0.672 0.959 0.317 1.948 9 0.674 0.965 0.273 1.913 10 0.678 0.982 0.237 1.897 11 0.679 0.980 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 0.981 0.237 1.897 16 0.679 0.979 0.239 1.897 17 1.244 2.947 0.011 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 2.238 0.014 3.213 28 0.974 2.199 0.006 3.178 29 0.963 2.236 0.014 3.212 30 0.963 2.236 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 0.160 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 1508476. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7998. 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): 298.350 User time (sec): 294.219 System time (sec): 4.131 Elapsed time (sec): 298.711 Maximum memory used (kb): 2901072. Average memory used (kb): N/A Minor page faults: 232101 Major page faults: 0 Voluntary context switches: 5166