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 2024.09.28 22:53:40 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.350 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.272 0.525 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.65 19 0.183 0.563 0.135- 40 0.97 8 1.68 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.345- 54 0.98 12 1.65 22 0.635 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.348- 61 0.97 13 1.68 24 0.700 0.765 0.474- 62 0.97 13 1.67 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.462 0.554- 49 1.02 48 1.02 11 1.73 27 0.462 0.556 0.351- 50 1.02 51 1.02 10 1.73 28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.76 29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72 30 0.616 0.257 0.344- 72 1.02 71 1.02 15 1.73 31 0.193 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 1 1.10 33 0.246 0.545 0.140- 17 0.98 34 0.252 0.376 0.327- 2 1.10 35 0.289 0.380 0.234- 2 1.10 36 0.230 0.381 0.216- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.187- 3 1.10 40 0.164 0.586 0.091- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.254- 9 1.49 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.459 0.248- 10 1.49 46 0.333 0.375 0.428- 11 1.49 47 0.404 0.390 0.508- 11 1.49 48 0.304 0.478 0.543- 26 1.02 49 0.352 0.492 0.598- 26 1.02 50 0.484 0.571 0.305- 27 1.02 51 0.467 0.578 0.411- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.618 0.490- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.569 0.576- 5 1.10 56 0.536 0.542 0.472- 5 1.10 57 0.544 0.629 0.493- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.656 0.750 0.310- 23 0.97 62 0.701 0.800 0.518- 24 0.97 63 0.657 0.416 0.355- 14 1.50 64 0.685 0.400 0.506- 14 1.49 65 0.539 0.287 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.415 0.582- 16 1.49 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.433 0.678- 29 1.02 70 0.638 0.355 0.676- 29 1.02 71 0.641 0.268 0.299- 30 1.02 72 0.626 0.219 0.385- 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) 0.205089280 0.528702220 0.309851620 0.257053170 0.398549070 0.260992250 0.126856410 0.457488470 0.211096090 0.655103210 0.637091760 0.502834860 0.558512480 0.579403310 0.503996240 0.605164300 0.774211540 0.502708950 0.259018240 0.491735610 0.268016880 0.158380790 0.537220840 0.228872410 0.350485850 0.540935200 0.344070240 0.439666210 0.476469930 0.344846080 0.364852290 0.423815420 0.468513220 0.615613580 0.573260820 0.454931630 0.652751070 0.723756710 0.458018780 0.645915760 0.420651330 0.451302970 0.581041690 0.319246400 0.380902660 0.575935090 0.365153230 0.575866780 0.271649260 0.524926610 0.170258260 0.298993890 0.511993660 0.339014390 0.182885040 0.563008180 0.134568110 0.123040510 0.598383510 0.255725740 0.613333040 0.581540760 0.345284670 0.635304700 0.498515700 0.479192940 0.648414130 0.713004320 0.347517650 0.700365580 0.765103330 0.473652190 0.385231850 0.478008530 0.385693780 0.335726170 0.461641380 0.553913930 0.461637340 0.556176410 0.351020690 0.600590430 0.368465260 0.469455520 0.611134500 0.383924410 0.662883690 0.616071470 0.256556550 0.343653270 0.193478040 0.500103330 0.368339050 0.212913930 0.579534450 0.334039060 0.246082040 0.544932130 0.139509430 0.251903970 0.375590740 0.326862040 0.288785050 0.379547080 0.234201400 0.230285860 0.381439140 0.216288480 0.100338390 0.463661190 0.161047540 0.111324750 0.439730030 0.273275480 0.149269550 0.417690790 0.187472420 0.164412320 0.586121960 0.091347630 0.094669800 0.586008050 0.281819130 0.366872550 0.560893720 0.254161650 0.349347520 0.599776540 0.405138410 0.463678650 0.424051050 0.397470890 0.441772140 0.459148760 0.248067290 0.333356800 0.374648830 0.428241370 0.404306080 0.389576810 0.507811890 0.304099550 0.478109010 0.542974410 0.351737480 0.492008980 0.597923570 0.484499020 0.571123330 0.305024820 0.467462710 0.578344330 0.410993080 0.650967080 0.638650220 0.575933440 0.689162600 0.618300350 0.490395610 0.625646740 0.623919870 0.323461250 0.558685950 0.569447750 0.576100280 0.536447150 0.542467270 0.472189880 0.544088170 0.629386250 0.493136100 0.604413150 0.824633150 0.473326910 0.607223650 0.779723610 0.575642940 0.573096210 0.750033050 0.487504060 0.656469750 0.750392820 0.309573070 0.700710410 0.800153270 0.518276220 0.657469550 0.415586990 0.354565400 0.685106260 0.400265620 0.506098230 0.539265030 0.287235510 0.413792130 0.572873330 0.362111860 0.301328490 0.538739370 0.414551330 0.582114640 0.558714870 0.295747130 0.587633740 0.617710880 0.432506060 0.677829940 0.638147160 0.354802440 0.675972090 0.640698020 0.267616190 0.299387880 0.625629000 0.218791510 0.384880310 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) 0.20508928 0.52870222 0.30985162 0.25705317 0.39854907 0.26099225 0.12685641 0.45748847 0.21109609 0.65510321 0.63709176 0.50283486 0.55851248 0.57940331 0.50399624 0.60516430 0.77421154 0.50270895 0.25901824 0.49173561 0.26801688 0.15838079 0.53722084 0.22887241 0.35048585 0.54093520 0.34407024 0.43966621 0.47646993 0.34484608 0.36485229 0.42381542 0.46851322 0.61561358 0.57326082 0.45493163 0.65275107 0.72375671 0.45801878 0.64591576 0.42065133 0.45130297 0.58104169 0.31924640 0.38090266 0.57593509 0.36515323 0.57586678 0.27164926 0.52492661 0.17025826 0.29899389 0.51199366 0.33901439 0.18288504 0.56300818 0.13456811 0.12304051 0.59838351 0.25572574 0.61333304 0.58154076 0.34528467 0.63530470 0.49851570 0.47919294 0.64841413 0.71300432 0.34751765 0.70036558 0.76510333 0.47365219 0.38523185 0.47800853 0.38569378 0.33572617 0.46164138 0.55391393 0.46163734 0.55617641 0.35102069 0.60059043 0.36846526 0.46945552 0.61113450 0.38392441 0.66288369 0.61607147 0.25655655 0.34365327 0.19347804 0.50010333 0.36833905 0.21291393 0.57953445 0.33403906 0.24608204 0.54493213 0.13950943 0.25190397 0.37559074 0.32686204 0.28878505 0.37954708 0.23420140 0.23028586 0.38143914 0.21628848 0.10033839 0.46366119 0.16104754 0.11132475 0.43973003 0.27327548 0.14926955 0.41769079 0.18747242 0.16441232 0.58612196 0.09134763 0.09466980 0.58600805 0.28181913 0.36687255 0.56089372 0.25416165 0.34934752 0.59977654 0.40513841 0.46367865 0.42405105 0.39747089 0.44177214 0.45914876 0.24806729 0.33335680 0.37464883 0.42824137 0.40430608 0.38957681 0.50781189 0.30409955 0.47810901 0.54297441 0.35173748 0.49200898 0.59792357 0.48449902 0.57112333 0.30502482 0.46746271 0.57834433 0.41099308 0.65096708 0.63865022 0.57593344 0.68916260 0.61830035 0.49039561 0.62564674 0.62391987 0.32346125 0.55868595 0.56944775 0.57610028 0.53644715 0.54246727 0.47218988 0.54408817 0.62938625 0.49313610 0.60441315 0.82463315 0.47332691 0.60722365 0.77972361 0.57564294 0.57309621 0.75003305 0.48750406 0.65646975 0.75039282 0.30957307 0.70071041 0.80015327 0.51827622 0.65746955 0.41558699 0.35456540 0.68510626 0.40026562 0.50609823 0.53926503 0.28723551 0.41379213 0.57287333 0.36211186 0.30132849 0.53873937 0.41455133 0.58211464 0.55871487 0.29574713 0.58763374 0.61771088 0.43250606 0.67782994 0.63814716 0.35480244 0.67597209 0.64069802 0.26761619 0.29938788 0.62562900 0.21879151 0.38488031 position of ions in cartesian coordinates (Angst): 6.15267840 10.57404440 4.64777430 7.71159510 7.97098140 3.91488375 3.80569230 9.14976940 3.16644135 19.65309630 12.74183520 7.54252290 16.75537440 11.58806620 7.55994360 18.15492900 15.48423080 7.54063425 7.77054720 9.83471220 4.02025320 4.75142370 10.74441680 3.43308615 10.51457550 10.81870400 5.16105360 13.18998630 9.52939860 5.17269120 10.94556870 8.47630840 7.02769830 18.46840740 11.46521640 6.82397445 19.58253210 14.47513420 6.87028170 19.37747280 8.41302660 6.76954455 17.43125070 6.38492800 5.71353990 17.27805270 7.30306460 8.63800170 8.14947780 10.49853220 2.55387390 8.96981670 10.23987320 5.08521585 5.48655120 11.26016360 2.01852165 3.69121530 11.96767020 3.83588610 18.39999120 11.63081520 5.17927005 19.05914100 9.97031400 7.18789410 19.45242390 14.26008640 5.21276475 21.01096740 15.30206660 7.10478285 11.55695550 9.56017060 5.78540670 10.07178510 9.23282760 8.30870895 13.84912020 11.12352820 5.26531035 18.01771290 7.36930520 7.04183280 18.33403500 7.67848820 9.94325535 18.48214410 5.13113100 5.15479905 5.80434120 10.00206660 5.52508575 6.38741790 11.59068900 5.01058590 7.38246120 10.89864260 2.09264145 7.55711910 7.51181480 4.90293060 8.66355150 7.59094160 3.51302100 6.90857580 7.62878280 3.24432720 3.01015170 9.27322380 2.41571310 3.33974250 8.79460060 4.09913220 4.47808650 8.35381580 2.81208630 4.93236960 11.72243920 1.37021445 2.84009400 11.72016100 4.22728695 11.00617650 11.21787440 3.81242475 10.48042560 11.99553080 6.07707615 13.91035950 8.48102100 5.96206335 13.25316420 9.18297520 3.72100935 10.00070400 7.49297660 6.42362055 12.12918240 7.79153620 7.61717835 9.12298650 9.56218020 8.14461615 10.55212440 9.84017960 8.96885355 14.53497060 11.42246660 4.57537230 14.02388130 11.56688660 6.16489620 19.52901240 12.77300440 8.63900160 20.67487800 12.36600700 7.35593415 18.76940220 12.47839740 4.85191875 16.76057850 11.38895500 8.64150420 16.09341450 10.84934540 7.08284820 16.32264510 12.58772500 7.39704150 18.13239450 16.49266300 7.09990365 18.21670950 15.59447220 8.63464410 17.19288630 15.00066100 7.31256090 19.69409250 15.00785640 4.64359605 21.02131230 16.00306540 7.77414330 19.72408650 8.31173980 5.31848100 20.55318780 8.00531240 7.59147345 16.17795090 5.74471020 6.20688195 17.18619990 7.24223720 4.51992735 16.16218110 8.29102660 8.73171960 16.76144610 5.91494260 8.81450610 18.53132640 8.65012120 10.16744910 19.14441480 7.09604880 10.13958135 19.22094060 5.35232380 4.49081820 18.76887000 4.37583020 5.77320465 -------------------------------------------------------------------------------------------------------- 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 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2391 Maximum index for augmentation-charges 1426 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1447986E+04 (-0.4419263E+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 = 13993.10171030 -Hartree energ DENC = -19511.65114595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77413069 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00793051 eigenvalues EBANDS = -1103.09611612 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.98646162 eV energy without entropy = 1447.97853111 energy(sigma->0) = 1447.98381812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223544E+04 (-0.1146956E+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 = 13993.10171030 -Hartree energ DENC = -19511.65114595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77413069 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05689420 eigenvalues EBANDS = -2326.68946839 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.44207303 eV energy without entropy = 224.38517883 energy(sigma->0) = 224.42310830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872770E+03 (-0.5841428E+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 = 13993.10171030 -Hartree energ DENC = -19511.65114595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77413069 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03490901 eigenvalues EBANDS = -2913.94444019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.83488395 eV energy without entropy = -362.86979297 energy(sigma->0) = -362.84652029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7061660E+02 (-0.7037841E+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 = 13993.10171030 -Hartree energ DENC = -19511.65114595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77413069 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03927625 eigenvalues EBANDS = -2984.56540489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.45148141 eV energy without entropy = -433.49075766 energy(sigma->0) = -433.46457349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1584192E+01 (-0.1581595E+01) number of electron 184.0000034 magnetization augmentation part 8.2855950 magnetization Broyden mixing: rms(total) = 0.42605E+01 rms(broyden)= 0.42580E+01 rms(prec ) = 0.44206E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -19511.65114595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77413069 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03947802 eigenvalues EBANDS = -2986.14979851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.03567326 eV energy without entropy = -435.07515128 energy(sigma->0) = -435.04883260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4595034E+02 (-0.1479963E+02) number of electron 184.0000029 magnetization augmentation part 6.3914719 magnetization Broyden mixing: rms(total) = 0.20792E+01 rms(broyden)= 0.20784E+01 rms(prec ) = 0.21176E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -19940.31866520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.08043110 PAW double counting = 10121.31749809 -9975.82493383 entropy T*S EENTRO = 0.04936693 eigenvalues EBANDS = -2531.73244714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08533415 eV energy without entropy = -389.13470109 energy(sigma->0) = -389.10178980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3464656E+01 (-0.1348719E+01) number of electron 184.0000028 magnetization augmentation part 6.1003013 magnetization Broyden mixing: rms(total) = 0.10400E+01 rms(broyden)= 0.10397E+01 rms(prec ) = 0.10652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 1.2886 1.2886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20083.10014469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.28742039 PAW double counting = 15011.44946015 -14866.67731629 entropy T*S EENTRO = 0.02823936 eigenvalues EBANDS = -2392.95175317 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62067836 eV energy without entropy = -385.64891772 energy(sigma->0) = -385.63009148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1477965E+01 (-0.2055377E+00) number of electron 184.0000029 magnetization augmentation part 6.1957176 magnetization Broyden mixing: rms(total) = 0.43160E+00 rms(broyden)= 0.43152E+00 rms(prec ) = 0.45107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 2.2728 1.0751 1.0751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20156.50178964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.28542718 PAW double counting = 17235.75158773 -17091.19055544 entropy T*S EENTRO = 0.04339998 eigenvalues EBANDS = -2321.87419887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14271317 eV energy without entropy = -384.18611315 energy(sigma->0) = -384.15717983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5393582E+00 (-0.1610929E+00) number of electron 184.0000028 magnetization augmentation part 6.1674260 magnetization Broyden mixing: rms(total) = 0.13818E+00 rms(broyden)= 0.13802E+00 rms(prec ) = 0.15710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3088 2.2861 1.0975 0.9258 0.9258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20239.16306641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47639396 PAW double counting = 18917.32041439 -18773.06701117 entropy T*S EENTRO = 0.02710185 eigenvalues EBANDS = -2242.54060349 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60335498 eV energy without entropy = -383.63045683 energy(sigma->0) = -383.61238893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5770937E-01 (-0.4467737E-01) number of electron 184.0000028 magnetization augmentation part 6.1599854 magnetization Broyden mixing: rms(total) = 0.98389E-01 rms(broyden)= 0.98235E-01 rms(prec ) = 0.11503E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2049 2.3082 1.1181 1.0062 0.7959 0.7959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20255.34661763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.88866719 PAW double counting = 18973.65568614 -18829.37037635 entropy T*S EENTRO = 0.02611475 eigenvalues EBANDS = -2226.74253560 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54564561 eV energy without entropy = -383.57176036 energy(sigma->0) = -383.55435053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3989724E-01 (-0.9659105E-02) number of electron 184.0000028 magnetization augmentation part 6.1557582 magnetization Broyden mixing: rms(total) = 0.76113E-01 rms(broyden)= 0.76036E-01 rms(prec ) = 0.92820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2139 2.2412 1.3732 1.1231 1.1231 0.8966 0.5262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20265.45594685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11904562 PAW double counting = 19001.88186213 -18857.57068224 entropy T*S EENTRO = 0.04201076 eigenvalues EBANDS = -2216.86545368 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50574837 eV energy without entropy = -383.54775913 energy(sigma->0) = -383.51975196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1414715E-01 (-0.9648018E-02) number of electron 184.0000029 magnetization augmentation part 6.1579975 magnetization Broyden mixing: rms(total) = 0.98861E-01 rms(broyden)= 0.98611E-01 rms(prec ) = 0.11192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 2.0046 2.0046 1.0650 1.0650 0.7600 0.7600 0.3956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20282.14410552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38279007 PAW double counting = 18985.37866532 -18841.00640582 entropy T*S EENTRO = 0.04525846 eigenvalues EBANDS = -2200.49121963 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49160123 eV energy without entropy = -383.53685969 energy(sigma->0) = -383.50668738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1846845E-01 (-0.1822177E-01) number of electron 184.0000028 magnetization augmentation part 6.1538153 magnetization Broyden mixing: rms(total) = 0.67794E-01 rms(broyden)= 0.67470E-01 rms(prec ) = 0.80628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1159 2.1290 2.1290 1.0598 1.0598 0.8677 0.8677 0.4071 0.4071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20290.68611219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53732775 PAW double counting = 18975.31679501 -18830.92430583 entropy T*S EENTRO = 0.04677944 eigenvalues EBANDS = -2192.10703286 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47313278 eV energy without entropy = -383.51991222 energy(sigma->0) = -383.48872593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1144100E-01 (-0.5530850E-02) number of electron 184.0000029 magnetization augmentation part 6.1514637 magnetization Broyden mixing: rms(total) = 0.29539E-01 rms(broyden)= 0.29287E-01 rms(prec ) = 0.40964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2212 2.6302 2.6302 1.1093 1.1093 0.9392 0.8988 0.8988 0.3873 0.3873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20300.82676740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70646220 PAW double counting = 18968.16344266 -18823.74989784 entropy T*S EENTRO = 0.04494451 eigenvalues EBANDS = -2182.14329180 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46169178 eV energy without entropy = -383.50663629 energy(sigma->0) = -383.47667328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2703923E-02 (-0.1270713E-02) number of electron 184.0000028 magnetization augmentation part 6.1500047 magnetization Broyden mixing: rms(total) = 0.20779E-01 rms(broyden)= 0.20764E-01 rms(prec ) = 0.28042E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2289 2.9244 2.6076 0.9315 0.9315 1.1519 1.1519 1.0731 0.7398 0.3889 0.3889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20319.65868368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97779484 PAW double counting = 18942.09064568 -18797.63917501 entropy T*S EENTRO = 0.04723442 eigenvalues EBANDS = -2163.62021999 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45898785 eV energy without entropy = -383.50622227 energy(sigma->0) = -383.47473266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5594231E-02 (-0.6244059E-03) number of electron 184.0000029 magnetization augmentation part 6.1486203 magnetization Broyden mixing: rms(total) = 0.23522E-01 rms(broyden)= 0.23505E-01 rms(prec ) = 0.28592E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2174 3.1704 2.5932 1.1871 1.1871 0.9688 0.9688 0.9839 0.7763 0.7763 0.3896 0.3896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20327.53373299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06253835 PAW double counting = 18930.87955404 -18786.42274017 entropy T*S EENTRO = 0.05017085 eigenvalues EBANDS = -2155.84378806 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46458209 eV energy without entropy = -383.51475293 energy(sigma->0) = -383.48130570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7270658E-02 (-0.4542532E-03) number of electron 184.0000028 magnetization augmentation part 6.1479780 magnetization Broyden mixing: rms(total) = 0.19782E-01 rms(broyden)= 0.19722E-01 rms(prec ) = 0.23679E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2532 3.5185 2.5598 1.3580 1.1982 1.1982 1.0355 1.0355 0.8158 0.8158 0.7226 0.3902 0.3902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20333.66886134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09905800 PAW double counting = 18915.59860659 -18771.13563378 entropy T*S EENTRO = 0.05058540 eigenvalues EBANDS = -2149.75902350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47185274 eV energy without entropy = -383.52243814 energy(sigma->0) = -383.48871454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8226124E-02 (-0.4679023E-03) number of electron 184.0000028 magnetization augmentation part 6.1479422 magnetization Broyden mixing: rms(total) = 0.19490E-01 rms(broyden)= 0.19438E-01 rms(prec ) = 0.21747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1945 3.5493 2.5176 1.2677 1.2677 1.0259 1.0259 1.0145 0.8001 0.8001 0.7393 0.7393 0.3906 0.3906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20339.35486543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13969070 PAW double counting = 18910.18081951 -18765.71585103 entropy T*S EENTRO = 0.04958010 eigenvalues EBANDS = -2144.12286861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48007887 eV energy without entropy = -383.52965897 energy(sigma->0) = -383.49660557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8511796E-04 (-0.1302308E-03) number of electron 184.0000028 magnetization augmentation part 6.1484264 magnetization Broyden mixing: rms(total) = 0.94089E-02 rms(broyden)= 0.93852E-02 rms(prec ) = 0.12018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2231 3.7627 2.4291 1.7644 1.3386 1.0566 1.0566 1.0865 1.0865 0.8719 0.8719 0.3908 0.3908 0.5082 0.5082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20339.55932733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14159305 PAW double counting = 18911.43856466 -18766.97303384 entropy T*S EENTRO = 0.05024593 eigenvalues EBANDS = -2143.92162235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48016399 eV energy without entropy = -383.53040992 energy(sigma->0) = -383.49691263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7946356E-02 (-0.8700086E-04) number of electron 184.0000028 magnetization augmentation part 6.1478722 magnetization Broyden mixing: rms(total) = 0.90789E-02 rms(broyden)= 0.90736E-02 rms(prec ) = 0.10813E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 5.0318 2.4813 2.4299 1.1334 1.1334 1.2725 1.0480 1.0480 0.8627 0.8627 0.8711 0.3906 0.3906 0.5418 0.5418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20343.42224504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16553182 PAW double counting = 18916.30396978 -18771.84058694 entropy T*S EENTRO = 0.04988055 eigenvalues EBANDS = -2140.08807640 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48811034 eV energy without entropy = -383.53799089 energy(sigma->0) = -383.50473719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7121069E-02 (-0.7948739E-04) number of electron 184.0000028 magnetization augmentation part 6.1476649 magnetization Broyden mixing: rms(total) = 0.95286E-02 rms(broyden)= 0.95243E-02 rms(prec ) = 0.10635E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3843 5.5604 2.5940 1.9699 1.9699 1.1084 1.1084 1.1030 1.1030 1.1384 0.9571 0.8471 0.8471 0.3906 0.3906 0.5303 0.5303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20347.18732193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17724079 PAW double counting = 18913.84025296 -18769.37465274 entropy T*S EENTRO = 0.04956662 eigenvalues EBANDS = -2136.34373301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49523141 eV energy without entropy = -383.54479803 energy(sigma->0) = -383.51175362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6468067E-02 (-0.1500460E-03) number of electron 184.0000028 magnetization augmentation part 6.1479774 magnetization Broyden mixing: rms(total) = 0.48085E-02 rms(broyden)= 0.47637E-02 rms(prec ) = 0.55626E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4226 6.4070 2.8199 2.0926 2.0926 1.3369 1.1237 1.1237 1.0829 1.0829 0.9476 0.8419 0.8419 0.3906 0.3906 0.5257 0.5257 0.5589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20348.52880596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17064370 PAW double counting = 18914.65433388 -18770.18619094 entropy T*S EENTRO = 0.05043314 eigenvalues EBANDS = -2135.00552918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50169948 eV energy without entropy = -383.55213262 energy(sigma->0) = -383.51851053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2889053E-02 (-0.2460861E-04) number of electron 184.0000028 magnetization augmentation part 6.1477469 magnetization Broyden mixing: rms(total) = 0.42585E-02 rms(broyden)= 0.42526E-02 rms(prec ) = 0.46630E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4109 6.5857 2.9271 2.2578 1.8951 1.4746 1.1470 1.1470 1.0758 1.0758 0.9697 0.8332 0.8332 0.6705 0.6705 0.3906 0.3906 0.5257 0.5257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20349.30644510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17017004 PAW double counting = 18916.22132477 -18771.75350821 entropy T*S EENTRO = 0.05024771 eigenvalues EBANDS = -2134.22979363 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50458853 eV energy without entropy = -383.55483624 energy(sigma->0) = -383.52133777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1600748E-02 (-0.5927211E-05) number of electron 184.0000028 magnetization augmentation part 6.1477455 magnetization Broyden mixing: rms(total) = 0.29679E-02 rms(broyden)= 0.29676E-02 rms(prec ) = 0.33218E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4797 7.1282 3.3288 2.3598 1.8003 1.8003 1.2544 1.1962 1.1962 1.0668 1.0668 0.8562 0.8562 0.8485 0.7607 0.7607 0.3906 0.3906 0.5261 0.5261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20349.46628136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16735603 PAW double counting = 18917.01290788 -18772.54500732 entropy T*S EENTRO = 0.05021512 eigenvalues EBANDS = -2134.06879553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50618928 eV energy without entropy = -383.55640440 energy(sigma->0) = -383.52292765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2105095E-02 (-0.1763337E-04) number of electron 184.0000028 magnetization augmentation part 6.1477439 magnetization Broyden mixing: rms(total) = 0.15915E-02 rms(broyden)= 0.15789E-02 rms(prec ) = 0.18256E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5021 7.5044 3.7685 2.2407 2.2407 1.4988 1.4988 1.0668 1.0668 1.1929 1.1929 1.0237 0.8487 0.8487 0.8131 0.7014 0.7014 0.3906 0.3906 0.5262 0.5262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20349.78268600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16357103 PAW double counting = 18917.77010983 -18773.30225298 entropy T*S EENTRO = 0.05002471 eigenvalues EBANDS = -2133.75047685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50829437 eV energy without entropy = -383.55831909 energy(sigma->0) = -383.52496928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9366232E-03 (-0.4222300E-05) number of electron 184.0000028 magnetization augmentation part 6.1477286 magnetization Broyden mixing: rms(total) = 0.17579E-02 rms(broyden)= 0.17573E-02 rms(prec ) = 0.19260E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4937 7.6458 3.7377 2.2311 2.2311 1.4279 1.4279 1.3956 1.3956 1.0403 1.0403 0.9831 0.9831 0.9435 0.8312 0.8312 0.6939 0.6939 0.3906 0.3906 0.5266 0.5266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20349.89155972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16205973 PAW double counting = 18918.36275390 -18773.89491418 entropy T*S EENTRO = 0.05008372 eigenvalues EBANDS = -2133.64107034 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50923100 eV energy without entropy = -383.55931472 energy(sigma->0) = -383.52592557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4106848E-03 (-0.1203959E-05) number of electron 184.0000028 magnetization augmentation part 6.1476806 magnetization Broyden mixing: rms(total) = 0.81663E-03 rms(broyden)= 0.81500E-03 rms(prec ) = 0.93036E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5532 7.9209 4.3892 2.3972 2.3972 1.6632 1.6632 1.3128 1.2904 1.2904 1.0546 1.0546 0.9071 0.9071 0.9070 0.8557 0.8557 0.7350 0.7350 0.3906 0.3906 0.5265 0.5265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20349.95528047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16190384 PAW double counting = 18917.75286539 -18773.28513681 entropy T*S EENTRO = 0.05004981 eigenvalues EBANDS = -2133.57745933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50964168 eV energy without entropy = -383.55969150 energy(sigma->0) = -383.52632495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5928774E-03 (-0.3231801E-05) number of electron 184.0000028 magnetization augmentation part 6.1475838 magnetization Broyden mixing: rms(total) = 0.97307E-03 rms(broyden)= 0.96939E-03 rms(prec ) = 0.10622E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5776 8.1621 4.8641 2.5022 2.5022 1.7239 1.7239 1.3555 1.3555 1.1801 1.1801 1.0150 1.0150 0.8667 0.8667 0.9238 0.9059 0.9059 0.7010 0.7010 0.3906 0.3906 0.5266 0.5266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20350.01165387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16168635 PAW double counting = 18918.03644170 -18773.56904758 entropy T*S EENTRO = 0.05006737 eigenvalues EBANDS = -2133.52114442 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51023456 eV energy without entropy = -383.56030193 energy(sigma->0) = -383.52692368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1412949E-03 (-0.5773198E-06) number of electron 184.0000028 magnetization augmentation part 6.1475896 magnetization Broyden mixing: rms(total) = 0.44569E-03 rms(broyden)= 0.44441E-03 rms(prec ) = 0.49531E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5913 8.3057 5.0879 2.6600 2.6600 1.8792 1.8792 1.3744 1.3744 1.0356 1.0356 1.1342 1.1342 0.9824 0.9824 0.8672 0.8672 0.8344 0.8344 0.7148 0.7148 0.3906 0.3906 0.5265 0.5265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20350.01961002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16105959 PAW double counting = 18918.01753313 -18773.55003056 entropy T*S EENTRO = 0.05002756 eigenvalues EBANDS = -2133.51277145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51037585 eV energy without entropy = -383.56040341 energy(sigma->0) = -383.52705171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8950784E-04 (-0.5705216E-06) number of electron 184.0000028 magnetization augmentation part 6.1476402 magnetization Broyden mixing: rms(total) = 0.39704E-03 rms(broyden)= 0.39576E-03 rms(prec ) = 0.43522E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5960 8.4664 5.3726 2.8554 2.5421 1.8528 1.8528 1.2801 1.2801 1.3071 1.3071 1.0522 1.0522 1.0828 1.0828 0.8762 0.8762 0.9509 0.3906 0.3906 0.5266 0.5266 0.7803 0.7803 0.7072 0.7072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20350.01970210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16062562 PAW double counting = 18917.89125168 -18773.42357430 entropy T*S EENTRO = 0.05001926 eigenvalues EBANDS = -2133.51250141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51046536 eV energy without entropy = -383.56048463 energy(sigma->0) = -383.52713845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4694652E-04 (-0.1612267E-06) number of electron 184.0000028 magnetization augmentation part 6.1476270 magnetization Broyden mixing: rms(total) = 0.16240E-03 rms(broyden)= 0.16159E-03 rms(prec ) = 0.19295E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6199 8.6316 5.6142 3.0741 2.5788 1.8190 1.8190 1.3714 1.3714 1.5456 1.5456 1.0494 1.0494 1.0712 1.0712 0.3906 0.3906 0.5265 0.5265 0.8624 0.8624 0.9404 0.9404 0.8223 0.8223 0.7113 0.7113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20350.03420004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16087607 PAW double counting = 18917.90024915 -18773.43269924 entropy T*S EENTRO = 0.05004256 eigenvalues EBANDS = -2133.49819669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51051231 eV energy without entropy = -383.56055487 energy(sigma->0) = -383.52719316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5437432E-04 (-0.1837625E-06) number of electron 184.0000028 magnetization augmentation part 6.1476171 magnetization Broyden mixing: rms(total) = 0.19801E-03 rms(broyden)= 0.19789E-03 rms(prec ) = 0.21908E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6391 8.6053 6.1259 3.2399 2.6077 2.0375 1.9249 1.9249 1.1907 1.1907 1.3292 1.3292 1.0553 1.0553 1.1180 1.1180 0.8774 0.8774 0.3906 0.3906 0.5265 0.5265 0.9071 0.9071 0.7943 0.7943 0.7058 0.7058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20350.03837805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16074748 PAW double counting = 18917.79152235 -18773.32393934 entropy T*S EENTRO = 0.05003980 eigenvalues EBANDS = -2133.49397481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51056668 eV energy without entropy = -383.56060649 energy(sigma->0) = -383.52724662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2893673E-04 (-0.9480057E-07) number of electron 184.0000028 magnetization augmentation part 6.1476287 magnetization Broyden mixing: rms(total) = 0.13947E-03 rms(broyden)= 0.13870E-03 rms(prec ) = 0.15186E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6632 8.6989 6.3676 3.7489 2.4229 2.4229 1.7515 1.7515 1.5610 1.5610 1.2818 1.2818 1.0442 1.0442 1.1345 1.1345 0.3906 0.3906 0.5265 0.5265 0.8648 0.8648 0.9409 0.9409 0.9104 0.7928 0.7928 0.7098 0.7098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20350.03887498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16062254 PAW double counting = 18917.83196346 -18773.36432171 entropy T*S EENTRO = 0.05003739 eigenvalues EBANDS = -2133.49343821 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51059562 eV energy without entropy = -383.56063301 energy(sigma->0) = -383.52727475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1218423E-04 (-0.9354926E-07) number of electron 184.0000028 magnetization augmentation part 6.1476411 magnetization Broyden mixing: rms(total) = 0.20288E-03 rms(broyden)= 0.20276E-03 rms(prec ) = 0.21597E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6694 8.7783 6.5951 4.0501 2.5541 2.3783 2.0504 2.0504 1.4101 1.4101 1.2350 1.2350 1.0349 1.0349 1.1379 1.1379 0.9865 0.9865 0.3906 0.3906 0.5265 0.5265 0.8764 0.8764 0.8696 0.8696 0.8029 0.8029 0.7074 0.7074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20350.04451150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16069443 PAW double counting = 18917.81673226 -18773.34909191 entropy T*S EENTRO = 0.05003732 eigenvalues EBANDS = -2133.48788431 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51060780 eV energy without entropy = -383.56064513 energy(sigma->0) = -383.52728691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6310211E-05 (-0.2749289E-07) number of electron 184.0000028 magnetization augmentation part 6.1476411 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.10171030 -Hartree energ DENC = -20350.04687534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16068012 PAW double counting = 18917.77395770 -18773.30631690 entropy T*S EENTRO = 0.05004023 eigenvalues EBANDS = -2133.48551580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51061411 eV energy without entropy = -383.56065434 energy(sigma->0) = -383.52729419 -------------------------------------------------------------------------------------------------------- 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 -57.5903 2 -57.4302 3 -57.9698 4 -57.6522 5 -57.5665 6 -58.0260 7 -93.0738 8 -93.5272 9 -93.0571 10 -92.7911 11 -92.7788 12 -93.1754 13 -93.5792 14 -93.1361 15 -92.8294 16 -92.7940 17 -79.3744 18 -79.7159 19 -80.4342 20 -80.2504 21 -79.5009 22 -79.8114 23 -80.5002 24 -80.3020 25 -71.9803 26 -72.2319 27 -72.2519 28 -71.9437 29 -72.1569 30 -72.3360 31 -41.7063 32 -41.6120 33 -43.4163 34 -41.2252 35 -41.1789 36 -41.2863 37 -41.7673 38 -41.8015 39 -41.7375 40 -44.7584 41 -44.6937 42 -39.7610 43 -39.7351 44 -39.6982 45 -39.7672 46 -39.7252 47 -39.8095 48 -42.9233 49 -42.9435 50 -42.9173 51 -42.9612 52 -41.7666 53 -41.6820 54 -43.5339 55 -41.3800 56 -41.3147 57 -41.4558 58 -41.8225 59 -41.8513 60 -41.7988 61 -44.8239 62 -44.7417 63 -39.9187 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5045.11467 3706.25671 5241.71744 607.24562 -453.95543 1367.51065 Hartree 7036.32240 5836.37006 7477.36380 508.34740 -381.11591 1322.05975 E(xc) -723.80936 -724.04859 -723.85889 0.27908 -0.29747 -0.09977 Local -14073.18688-11531.70379-14686.10128 -1107.56953 813.40779 -2691.41373 n-local -65.29816 -62.99256 -64.63890 -0.00455 -0.28564 -1.25900 augment 10.96646 10.21006 10.07170 -0.36745 1.46573 -0.05777 Kinetic 2745.94459 2742.06316 2721.43804 -7.74661 20.71254 3.28757 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1835361 -11.0822110 -11.2453314 0.1839587 -0.0683883 0.0276862 in kB -1.9908898 -1.9728519 -2.0018906 0.0327483 -0.0121745 0.0049287 external PRESSURE = -1.9885441 kB Pullay 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-.264E-03 0.718E-05 -.752E+02 0.571E+02 -.446E+02 0.809E+02 -.613E+02 0.461E+02 -.567E+01 0.415E+01 -.147E+01 -.231E-03 0.193E-03 0.360E-05 -.698E+02 0.115E+02 0.646E+02 0.750E+02 -.995E+01 -.694E+02 -.515E+01 -.153E+01 0.477E+01 0.356E-03 0.101E-03 -.303E-03 -.347E+02 0.829E+02 -.331E+02 0.367E+02 -.883E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 0.140E-03 -.351E-03 0.279E-03 ----------------------------------------------------------------------------------------------- 0.393E+02 -.585E+02 -.318E+02 0.206E-12 0.426E-13 -.334E-12 -.393E+02 0.585E+02 0.319E+02 0.178E-05 0.430E-02 -.745E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15268 10.57404 4.64777 -0.005282 0.006003 -0.005045 7.71160 7.97098 3.91488 0.005988 0.002689 0.001271 3.80569 9.14977 3.16644 -0.000958 -0.002687 0.000893 19.65310 12.74184 7.54252 -0.003806 0.003639 0.005487 16.75537 11.58807 7.55994 0.005188 0.010689 -0.000324 18.15493 15.48423 7.54063 -0.001716 -0.003625 0.004326 7.77055 9.83471 4.02025 0.001011 0.006191 0.006142 4.75142 10.74442 3.43309 -0.003552 -0.001510 -0.002644 10.51458 10.81870 5.16105 0.000797 -0.000247 0.003251 13.18999 9.52940 5.17269 -0.002860 -0.011179 -0.003230 10.94557 8.47631 7.02770 0.002928 0.002023 -0.002347 18.46841 11.46522 6.82397 -0.002907 -0.001352 0.003437 19.58253 14.47513 6.87028 -0.012802 -0.010680 -0.009188 19.37747 8.41303 6.76954 0.008057 0.004893 0.009871 17.43125 6.38493 5.71354 -0.000126 0.011120 0.005978 17.27805 7.30306 8.63800 0.012619 0.004549 0.031302 8.14948 10.49853 2.55387 -0.005286 -0.013597 0.004254 8.96982 10.23987 5.08522 0.005791 -0.002813 -0.007163 5.48655 11.26016 2.01852 -0.000018 -0.008857 0.004942 3.69122 11.96767 3.83589 0.008788 0.000445 0.002908 18.39999 11.63082 5.17927 -0.003808 0.015543 -0.002831 19.05914 9.97031 7.18789 0.008910 -0.001931 -0.000799 19.45242 14.26009 5.21276 0.002897 0.002117 0.003305 21.01097 15.30207 7.10478 0.004303 0.015065 0.002053 11.55696 9.56017 5.78541 0.000603 0.005969 0.001165 10.07179 9.23283 8.30871 -0.010471 -0.008769 -0.007424 13.84912 11.12353 5.26531 -0.004022 0.001043 0.017216 18.01771 7.36931 7.04183 0.002664 -0.006226 -0.023420 18.33403 7.67849 9.94326 -0.014327 -0.017078 -0.016214 18.48214 5.13113 5.15480 0.005481 0.004534 -0.020179 5.80434 10.00207 5.52509 0.000021 -0.001678 -0.002883 6.38742 11.59069 5.01059 0.005575 0.003519 -0.004797 7.38246 10.89864 2.09264 0.001348 0.003210 -0.006929 7.55712 7.51181 4.90293 -0.001143 -0.004757 -0.004661 8.66355 7.59094 3.51302 -0.007742 -0.002214 0.006871 6.90858 7.62878 3.24433 -0.002111 0.001329 0.001716 3.01015 9.27322 2.41571 -0.001790 0.004007 -0.002771 3.33974 8.79460 4.09913 -0.003008 0.001755 0.000632 4.47809 8.35382 2.81209 -0.001196 -0.000591 0.000195 4.93237 11.72244 1.37021 -0.008382 0.004264 -0.003240 2.84009 11.72016 4.22729 -0.007256 -0.004804 0.006007 11.00618 11.21787 3.81242 0.000343 0.002285 0.006119 10.48043 11.99553 6.07708 0.001385 0.000289 -0.000429 13.91036 8.48102 5.96206 -0.003799 0.002126 -0.007174 13.25316 9.18298 3.72101 -0.001200 -0.003790 -0.000822 10.00070 7.49298 6.42362 0.006767 0.005176 0.000672 12.12918 7.79154 7.61718 0.005496 -0.003587 -0.000547 9.12299 9.56218 8.14462 0.003231 -0.002496 -0.000201 10.55212 9.84018 8.96885 -0.003233 0.006906 0.002943 14.53497 11.42247 4.57537 0.005226 0.000706 -0.000162 14.02388 11.56689 6.16490 -0.006529 -0.006580 -0.029994 19.52901 12.77300 8.63900 0.004353 -0.001215 -0.007891 20.67488 12.36601 7.35593 0.007175 0.005804 -0.001891 18.76940 12.47840 4.85192 -0.006234 -0.012649 0.004292 16.76058 11.38896 8.64150 -0.005243 0.002213 0.022301 16.09341 10.84935 7.08285 0.012396 -0.005158 0.007976 16.32265 12.58773 7.39704 0.002255 -0.007705 0.004230 18.13239 16.49266 7.09990 -0.000889 0.005874 -0.003614 18.21671 15.59447 8.63464 -0.001849 0.003368 0.004403 17.19289 15.00066 7.31256 0.005360 0.005509 0.002394 19.69409 15.00786 4.64360 0.001232 -0.002355 -0.000819 21.02131 16.00307 7.77414 0.000410 -0.002425 -0.005209 19.72409 8.31174 5.31848 -0.001724 0.000625 -0.000109 20.55319 8.00531 7.59147 0.001276 0.001055 0.001740 16.17795 5.74471 6.20688 0.004268 0.006517 -0.003388 17.18620 7.24224 4.51993 0.001075 -0.000432 0.001334 16.16218 8.29103 8.73172 -0.002988 -0.005775 0.001341 16.76145 5.91494 8.81451 0.004559 -0.007842 -0.002065 18.53133 8.65012 10.16745 0.002005 0.011361 -0.000959 19.14441 7.09605 10.13958 0.002910 0.003558 0.003262 19.22094 5.35232 4.49082 -0.013123 -0.001633 0.002885 18.76887 4.37583 5.77320 -0.003313 -0.009729 0.002247 ----------------------------------------------------------------------------------- total drift: -0.016395 -0.014146 0.027450 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5106141146 eV energy without entropy= -383.5606543428 energy(sigma->0) = -383.52729419 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.266 1.904 10 0.678 0.983 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.980 0.237 1.896 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.978 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.173 26 0.964 2.234 0.014 3.212 27 0.964 2.235 0.014 3.212 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 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 0.160 0.004 0.000 0.164 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 0.148 0.006 0.000 0.154 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 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 722.345 User time (sec): 640.602 System time (sec): 81.743 Elapsed time (sec): 724.600 Maximum memory used (kb): 1304804. Average memory used (kb): N/A Minor page faults: 388529 Major page faults: 0 Voluntary context switches: 13086