vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 01:22:17 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 0.349 0.560 0.422- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.362 0.451 0.568- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.454 0.544 0.411- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.593 0.323 0.310- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.529 0.365 0.464- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.516 0.223 0.269- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.330 0.527 0.533- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.404 0.602 0.417- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.225 0.510 0.555- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.169 0.427 0.679- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.654 0.476 0.461- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.72 28 1.75 16 0.615 0.611 0.409- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.333 0.587 0.608- 33 0.98 7 1.65 18 0.277 0.505 0.525- 9 1.64 7 1.65 19 0.406 0.646 0.513- 40 0.97 8 1.68 20 0.405 0.653 0.330- 41 0.97 8 1.66 21 0.617 0.307 0.495- 54 0.98 12 1.66 22 0.611 0.431 0.432- 14 1.65 12 1.65 23 0.592 0.195 0.387- 61 0.97 13 1.68 24 0.606 0.197 0.212- 62 0.97 13 1.67 25 0.205 0.432 0.587- 9 1.75 10 1.75 11 1.76 26 0.222 0.374 0.409- 48 1.02 49 1.02 11 1.72 27 0.122 0.476 0.672- 50 1.02 51 1.02 10 1.73 28 0.639 0.557 0.488- 14 1.73 16 1.75 15 1.75 29 0.626 0.592 0.299- 70 1.02 69 1.02 16 1.72 30 0.698 0.605 0.635- 71 1.02 72 1.02 15 1.72 31 0.349 0.519 0.372- 1 1.10 32 0.324 0.597 0.400- 1 1.10 33 0.357 0.619 0.595- 17 0.98 34 0.359 0.410 0.520- 2 1.10 35 0.349 0.433 0.633- 2 1.10 36 0.398 0.462 0.576- 2 1.10 37 0.485 0.572 0.410- 3 1.10 38 0.452 0.514 0.350- 3 1.10 39 0.455 0.510 0.469- 3 1.10 40 0.431 0.676 0.523- 19 0.97 41 0.433 0.662 0.301- 20 0.97 42 0.219 0.556 0.633- 9 1.49 43 0.199 0.537 0.478- 9 1.49 44 0.156 0.356 0.687- 10 1.49 45 0.192 0.452 0.761- 10 1.49 46 0.267 0.340 0.548- 11 1.49 47 0.188 0.308 0.543- 11 1.49 48 0.249 0.398 0.381- 26 1.02 49 0.194 0.385 0.375- 26 1.02 50 0.122 0.523 0.695- 27 1.02 51 0.099 0.470 0.622- 27 1.02 52 0.573 0.355 0.264- 4 1.10 53 0.628 0.328 0.291- 4 1.10 54 0.615 0.260 0.478- 21 0.98 55 0.510 0.398 0.419- 5 1.10 56 0.527 0.387 0.531- 5 1.10 57 0.512 0.316 0.466- 5 1.10 58 0.507 0.170 0.264- 6 1.10 59 0.507 0.247 0.205- 6 1.10 60 0.495 0.246 0.321- 6 1.10 61 0.595 0.147 0.384- 23 0.97 62 0.593 0.193 0.154- 24 0.97 63 0.676 0.447 0.542- 14 1.49 64 0.686 0.476 0.384- 14 1.49 65 0.618 0.647 0.605- 15 1.49 66 0.629 0.532 0.660- 15 1.49 67 0.565 0.610 0.417- 16 1.50 68 0.632 0.680 0.427- 16 1.49 69 0.610 0.553 0.269- 29 1.02 70 0.658 0.595 0.275- 29 1.02 71 0.719 0.567 0.653- 30 1.02 72 0.715 0.644 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) 0.349253060 0.559864320 0.421637250 0.361867150 0.450908210 0.568087080 0.453580690 0.544427880 0.411171530 0.592702280 0.322775480 0.310234700 0.528658910 0.365068800 0.463828460 0.515843920 0.223062620 0.268726010 0.330179540 0.526835740 0.532674970 0.404476220 0.602021920 0.417376420 0.224915070 0.510486250 0.555347170 0.169297870 0.427475290 0.678650280 0.220933320 0.361759760 0.522780440 0.587920520 0.356323270 0.427215960 0.576741290 0.233693100 0.292338360 0.654300940 0.476199830 0.460885070 0.645195730 0.584878580 0.598302710 0.614849350 0.610922060 0.408844120 0.333485810 0.587131390 0.607918700 0.277279910 0.504945920 0.524706570 0.406137690 0.646346530 0.512527630 0.404817340 0.653066720 0.329713910 0.616537400 0.307261430 0.495264220 0.610573040 0.431387710 0.432232980 0.592058070 0.195058930 0.386584440 0.606454110 0.196672690 0.212473630 0.205330300 0.431749950 0.586789870 0.222142110 0.374265700 0.409225620 0.121786240 0.475820590 0.671507220 0.638805690 0.557260250 0.488002540 0.625990780 0.591667770 0.299160310 0.698042640 0.604686060 0.634662950 0.348824600 0.519447740 0.371587010 0.324312890 0.597018540 0.399630210 0.357248150 0.619287600 0.594876450 0.358540820 0.409906620 0.519596000 0.349200490 0.432850540 0.632597500 0.397579640 0.461902940 0.576366260 0.485368650 0.572055400 0.410395810 0.452182350 0.513821790 0.350218950 0.454547010 0.510238050 0.468599250 0.431328860 0.675763750 0.522810060 0.433157780 0.661692840 0.300844600 0.219202330 0.556162140 0.633336380 0.199461170 0.537079130 0.477613720 0.156424780 0.355769410 0.686796240 0.192348810 0.451816730 0.760538750 0.266856540 0.340089060 0.547710900 0.187799580 0.308368240 0.543124200 0.248599400 0.398173150 0.381255340 0.193658450 0.384847230 0.375207860 0.121605210 0.523424640 0.695226360 0.099126960 0.469839120 0.621708560 0.573281300 0.354535320 0.264291240 0.628028180 0.327900670 0.290649300 0.615001550 0.260124950 0.477743290 0.509524820 0.398054390 0.419285410 0.527433430 0.386506390 0.531368110 0.511869840 0.316154980 0.466182860 0.506532690 0.169946170 0.264077180 0.506589360 0.247221090 0.205353020 0.495424590 0.245957530 0.321475250 0.594738930 0.146715460 0.384329760 0.593267100 0.192687940 0.153722990 0.676312760 0.447424460 0.541531470 0.686008170 0.475793490 0.384224870 0.617767430 0.647004370 0.604961850 0.628920450 0.531944170 0.660036140 0.565090400 0.610111840 0.416614310 0.631873300 0.679739530 0.426996940 0.609602470 0.553255980 0.269319730 0.657554450 0.595180990 0.275076860 0.719454200 0.567468180 0.652503480 0.715025130 0.643819010 0.607430710 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) 0.34925306 0.55986432 0.42163725 0.36186715 0.45090821 0.56808708 0.45358069 0.54442788 0.41117153 0.59270228 0.32277548 0.31023470 0.52865891 0.36506880 0.46382846 0.51584392 0.22306262 0.26872601 0.33017954 0.52683574 0.53267497 0.40447622 0.60202192 0.41737642 0.22491507 0.51048625 0.55534717 0.16929787 0.42747529 0.67865028 0.22093332 0.36175976 0.52278044 0.58792052 0.35632327 0.42721596 0.57674129 0.23369310 0.29233836 0.65430094 0.47619983 0.46088507 0.64519573 0.58487858 0.59830271 0.61484935 0.61092206 0.40884412 0.33348581 0.58713139 0.60791870 0.27727991 0.50494592 0.52470657 0.40613769 0.64634653 0.51252763 0.40481734 0.65306672 0.32971391 0.61653740 0.30726143 0.49526422 0.61057304 0.43138771 0.43223298 0.59205807 0.19505893 0.38658444 0.60645411 0.19667269 0.21247363 0.20533030 0.43174995 0.58678987 0.22214211 0.37426570 0.40922562 0.12178624 0.47582059 0.67150722 0.63880569 0.55726025 0.48800254 0.62599078 0.59166777 0.29916031 0.69804264 0.60468606 0.63466295 0.34882460 0.51944774 0.37158701 0.32431289 0.59701854 0.39963021 0.35724815 0.61928760 0.59487645 0.35854082 0.40990662 0.51959600 0.34920049 0.43285054 0.63259750 0.39757964 0.46190294 0.57636626 0.48536865 0.57205540 0.41039581 0.45218235 0.51382179 0.35021895 0.45454701 0.51023805 0.46859925 0.43132886 0.67576375 0.52281006 0.43315778 0.66169284 0.30084460 0.21920233 0.55616214 0.63333638 0.19946117 0.53707913 0.47761372 0.15642478 0.35576941 0.68679624 0.19234881 0.45181673 0.76053875 0.26685654 0.34008906 0.54771090 0.18779958 0.30836824 0.54312420 0.24859940 0.39817315 0.38125534 0.19365845 0.38484723 0.37520786 0.12160521 0.52342464 0.69522636 0.09912696 0.46983912 0.62170856 0.57328130 0.35453532 0.26429124 0.62802818 0.32790067 0.29064930 0.61500155 0.26012495 0.47774329 0.50952482 0.39805439 0.41928541 0.52743343 0.38650639 0.53136811 0.51186984 0.31615498 0.46618286 0.50653269 0.16994617 0.26407718 0.50658936 0.24722109 0.20535302 0.49542459 0.24595753 0.32147525 0.59473893 0.14671546 0.38432976 0.59326710 0.19268794 0.15372299 0.67631276 0.44742446 0.54153147 0.68600817 0.47579349 0.38422487 0.61776743 0.64700437 0.60496185 0.62892045 0.53194417 0.66003614 0.56509040 0.61011184 0.41661431 0.63187330 0.67973953 0.42699694 0.60960247 0.55325598 0.26931973 0.65755445 0.59518099 0.27507686 0.71945420 0.56746818 0.65250348 0.71502513 0.64381901 0.60743071 position of ions in cartesian coordinates (Angst): 10.47759180 11.19728640 6.32455875 10.85601450 9.01816420 8.52130620 13.60742070 10.88855760 6.16757295 17.78106840 6.45550960 4.65352050 15.85976730 7.30137600 6.95742690 15.47531760 4.46125240 4.03089015 9.90538620 10.53671480 7.99012455 12.13428660 12.04043840 6.26064630 6.74745210 10.20972500 8.33020755 5.07893610 8.54950580 10.17975420 6.62799960 7.23519520 7.84170660 17.63761560 7.12646540 6.40823940 17.30223870 4.67386200 4.38507540 19.62902820 9.52399660 6.91327605 19.35587190 11.69757160 8.97454065 18.44548050 12.21844120 6.13266180 10.00457430 11.74262780 9.11878050 8.31839730 10.09891840 7.87059855 12.18413070 12.92693060 7.68791445 12.14452020 13.06133440 4.94570865 18.49612200 6.14522860 7.42896330 18.31719120 8.62775420 6.48349470 17.76174210 3.90117860 5.79876660 18.19362330 3.93345380 3.18710445 6.15990900 8.63499900 8.80184805 6.66426330 7.48531400 6.13838430 3.65358720 9.51641180 10.07260830 19.16417070 11.14520500 7.32003810 18.77972340 11.83335540 4.48740465 20.94127920 12.09372120 9.51994425 10.46473800 10.38895480 5.57380515 9.72938670 11.94037080 5.99445315 10.71744450 12.38575200 8.92314675 10.75622460 8.19813240 7.79394000 10.47601470 8.65701080 9.48896250 11.92738920 9.23805880 8.64549390 14.56105950 11.44110800 6.15593715 13.56547050 10.27643580 5.25328425 13.63641030 10.20476100 7.02898875 12.93986580 13.51527500 7.84215090 12.99473340 13.23385680 4.51266900 6.57606990 11.12324280 9.50004570 5.98383510 10.74158260 7.16420580 4.69274340 7.11538820 10.30194360 5.77046430 9.03633460 11.40808125 8.00569620 6.80178120 8.21566350 5.63398740 6.16736480 8.14686300 7.45798200 7.96346300 5.71883010 5.80975350 7.69694460 5.62811790 3.64815630 10.46849280 10.42839540 2.97380880 9.39678240 9.32562840 17.19843900 7.09070640 3.96436860 18.84084540 6.55801340 4.35973950 18.45004650 5.20249900 7.16614935 15.28574460 7.96108780 6.28928115 15.82300290 7.73012780 7.97052165 15.35609520 6.32309960 6.99274290 15.19598070 3.39892340 3.96115770 15.19768080 4.94442180 3.08029530 14.86273770 4.91915060 4.82212875 17.84216790 2.93430920 5.76494640 17.79801300 3.85375880 2.30584485 20.28938280 8.94848920 8.12297205 20.58024510 9.51586980 5.76337305 18.53302290 12.94008740 9.07442775 18.86761350 10.63888340 9.90054210 16.95271200 12.20223680 6.24921465 18.95619900 13.59479060 6.40495410 18.28807410 11.06511960 4.03979595 19.72663350 11.90361980 4.12615290 21.58362600 11.34936360 9.78755220 21.45075390 12.87638020 9.11146065 -------------------------------------------------------------------------------------------------------- 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 1508449. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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 2384 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) : 0.1616747E+04 (-0.4227517E+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 = 14261.52552838 -Hartree energ DENC = -19780.11001289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.60582491 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02134954 eigenvalues EBANDS = -934.10302059 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1616.74692246 eV energy without entropy = 1616.76827199 energy(sigma->0) = 1616.75403897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1320544E+04 (-0.1243373E+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 = 14261.52552838 -Hartree energ DENC = -19780.11001289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.60582491 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05100043 eigenvalues EBANDS = -2254.71962501 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 296.20266800 eV energy without entropy = 296.15166758 energy(sigma->0) = 296.18566786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6542632E+03 (-0.6507051E+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 = 14261.52552838 -Hartree energ DENC = -19780.11001289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.60582491 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01628252 eigenvalues EBANDS = -2908.94808453 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.06050942 eV energy without entropy = -358.07679194 energy(sigma->0) = -358.06593693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7545908E+02 (-0.7515595E+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 = 14261.52552838 -Hartree energ DENC = -19780.11001289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.60582491 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03037908 eigenvalues EBANDS = -2984.42125740 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51958573 eV energy without entropy = -433.54996481 energy(sigma->0) = -433.52971209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1711053E+01 (-0.1708181E+01) number of electron 183.9999970 magnetization augmentation part 8.2945976 magnetization Broyden mixing: rms(total) = 0.42657E+01 rms(broyden)= 0.42631E+01 rms(prec ) = 0.44260E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -19780.11001289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.60582491 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03057564 eigenvalues EBANDS = -2986.13250656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.23063834 eV energy without entropy = -435.26121398 energy(sigma->0) = -435.24083022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4608235E+02 (-0.1504536E+02) number of electron 183.9999968 magnetization augmentation part 6.3964417 magnetization Broyden mixing: rms(total) = 0.20828E+01 rms(broyden)= 0.20821E+01 rms(prec ) = 0.21208E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1491 1.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20207.09760632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.95598013 PAW double counting = 10126.63487921 -9981.15279385 entropy T*S EENTRO = 0.04163134 eigenvalues EBANDS = -2533.29761042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.14828594 eV energy without entropy = -389.18991728 energy(sigma->0) = -389.16216305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3529570E+01 (-0.1238167E+01) number of electron 183.9999969 magnetization augmentation part 6.1026454 magnetization Broyden mixing: rms(total) = 0.10414E+01 rms(broyden)= 0.10411E+01 rms(prec ) = 0.10665E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2889 1.2889 1.2889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20347.25793799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.17735251 PAW double counting = 15030.92966059 -14886.16664833 entropy T*S EENTRO = 0.04218536 eigenvalues EBANDS = -2397.11056172 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.61871562 eV energy without entropy = -385.66090098 energy(sigma->0) = -385.63277740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1457039E+01 (-0.2335888E+00) number of electron 183.9999968 magnetization augmentation part 6.1980944 magnetization Broyden mixing: rms(total) = 0.42986E+00 rms(broyden)= 0.42979E+00 rms(prec ) = 0.44895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.2682 1.0749 1.0749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20418.40270121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.19727521 PAW double counting = 17257.39493292 -17112.84308047 entropy T*S EENTRO = 0.02890427 eigenvalues EBANDS = -2328.30424177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.16167707 eV energy without entropy = -384.19058134 energy(sigma->0) = -384.17131183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5586064E+00 (-0.1037815E+00) number of electron 183.9999969 magnetization augmentation part 6.1698536 magnetization Broyden mixing: rms(total) = 0.10205E+00 rms(broyden)= 0.10194E+00 rms(prec ) = 0.12122E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3499 2.2996 1.1245 0.9878 0.9878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20498.26624466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.37930458 PAW double counting = 18923.14054242 -18778.88882130 entropy T*S EENTRO = 0.01375380 eigenvalues EBANDS = -2251.74883951 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60307070 eV energy without entropy = -383.61682449 energy(sigma->0) = -383.60765530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5861397E-01 (-0.1082155E-01) number of electron 183.9999969 magnetization augmentation part 6.1566025 magnetization Broyden mixing: rms(total) = 0.77173E-01 rms(broyden)= 0.77138E-01 rms(prec ) = 0.93286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 2.2077 1.4845 1.1054 1.1054 0.8916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20517.21663204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.93840635 PAW double counting = 19006.37961632 -18862.09308815 entropy T*S EENTRO = 0.02548247 eigenvalues EBANDS = -2233.34547566 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54445673 eV energy without entropy = -383.56993920 energy(sigma->0) = -383.55295088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.3939187E-01 (-0.7690840E-02) number of electron 183.9999970 magnetization augmentation part 6.1587354 magnetization Broyden mixing: rms(total) = 0.49907E-01 rms(broyden)= 0.49858E-01 rms(prec ) = 0.64219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3071 2.2135 1.5499 1.1531 1.1531 0.8866 0.8866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20534.29187153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23434667 PAW double counting = 18985.44447482 -18841.07169251 entropy T*S EENTRO = 0.04103258 eigenvalues EBANDS = -2216.62858886 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50506486 eV energy without entropy = -383.54609743 energy(sigma->0) = -383.51874238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1031163E-01 (-0.2790196E-02) number of electron 183.9999969 magnetization augmentation part 6.1541334 magnetization Broyden mixing: rms(total) = 0.45509E-01 rms(broyden)= 0.45434E-01 rms(prec ) = 0.57788E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 2.1951 2.1951 1.0687 1.0687 0.9459 0.9459 0.6093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20545.25397506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.47684296 PAW double counting = 18993.88872945 -18849.49790559 entropy T*S EENTRO = 0.03881419 eigenvalues EBANDS = -2205.91449314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49475322 eV energy without entropy = -383.53356741 energy(sigma->0) = -383.50769129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4642144E-02 (-0.4707912E-02) number of electron 183.9999970 magnetization augmentation part 6.1534809 magnetization Broyden mixing: rms(total) = 0.37338E-01 rms(broyden)= 0.37165E-01 rms(prec ) = 0.48010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3130 2.4662 2.4662 1.1557 1.1557 0.9461 0.9517 0.9517 0.4109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20555.82170698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65269576 PAW double counting = 18979.06931099 -18834.64716808 entropy T*S EENTRO = 0.04096522 eigenvalues EBANDS = -2195.55144195 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49011108 eV energy without entropy = -383.53107630 energy(sigma->0) = -383.50376615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.2119247E-02 (-0.2509008E-02) number of electron 183.9999969 magnetization augmentation part 6.1518843 magnetization Broyden mixing: rms(total) = 0.20755E-01 rms(broyden)= 0.20618E-01 rms(prec ) = 0.29190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3383 2.9633 2.5885 1.0227 1.0227 1.0904 1.0904 0.9409 0.9409 0.3849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20568.04275377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.84686884 PAW double counting = 18970.32684446 -18825.87768410 entropy T*S EENTRO = 0.03897497 eigenvalues EBANDS = -2183.54747620 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48799183 eV energy without entropy = -383.52696680 energy(sigma->0) = -383.50098349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5676112E-02 (-0.6903450E-03) number of electron 183.9999969 magnetization augmentation part 6.1499553 magnetization Broyden mixing: rms(total) = 0.13311E-01 rms(broyden)= 0.13277E-01 rms(prec ) = 0.19547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3305 3.3907 2.4956 1.0382 1.0382 1.1146 1.1146 0.9676 0.8822 0.8822 0.3814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20578.48634400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99528209 PAW double counting = 18953.49334932 -18809.03068594 entropy T*S EENTRO = 0.03972932 eigenvalues EBANDS = -2173.27223271 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49366794 eV energy without entropy = -383.53339726 energy(sigma->0) = -383.50691105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.8738181E-02 (-0.6390151E-03) number of electron 183.9999969 magnetization augmentation part 6.1488215 magnetization Broyden mixing: rms(total) = 0.26090E-01 rms(broyden)= 0.26008E-01 rms(prec ) = 0.30427E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3255 3.6779 2.4995 1.4080 1.4080 0.9852 0.9852 0.9580 0.9816 0.9816 0.3926 0.3029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20584.42951685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05181718 PAW double counting = 18940.68212766 -18796.21315143 entropy T*S EENTRO = 0.03825345 eigenvalues EBANDS = -2167.39917010 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50240612 eV energy without entropy = -383.54065958 energy(sigma->0) = -383.51515728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.9833401E-02 (-0.4594765E-03) number of electron 183.9999969 magnetization augmentation part 6.1491674 magnetization Broyden mixing: rms(total) = 0.72001E-02 rms(broyden)= 0.70767E-02 rms(prec ) = 0.10265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4253 4.6463 2.4005 2.3494 1.0315 1.0315 1.1539 1.1539 0.9420 0.8453 0.8453 0.3914 0.3120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20589.80422241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08297338 PAW double counting = 18929.08288575 -18784.61217032 entropy T*S EENTRO = 0.03913618 eigenvalues EBANDS = -2162.06807608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51223953 eV energy without entropy = -383.55137570 energy(sigma->0) = -383.52528492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.9699886E-02 (-0.1867152E-03) number of electron 183.9999969 magnetization augmentation part 6.1488996 magnetization Broyden mixing: rms(total) = 0.47208E-02 rms(broyden)= 0.47114E-02 rms(prec ) = 0.65236E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5028 5.4587 2.6519 2.3698 1.2242 1.2242 1.2060 0.8850 0.9243 0.9243 0.9837 0.9837 0.3913 0.3095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20595.03010738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11891936 PAW double counting = 18924.45290273 -18779.98075710 entropy T*S EENTRO = 0.03921652 eigenvalues EBANDS = -2156.88934752 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52193941 eV energy without entropy = -383.56115593 energy(sigma->0) = -383.53501158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.9409325E-02 (-0.8849562E-04) number of electron 183.9999969 magnetization augmentation part 6.1489067 magnetization Broyden mixing: rms(total) = 0.35343E-02 rms(broyden)= 0.35295E-02 rms(prec ) = 0.46178E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5252 6.0115 2.8037 2.4607 1.3010 1.3010 1.2823 0.9279 0.9279 0.9776 0.9776 0.8396 0.8396 0.3918 0.3104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20597.26704786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11474984 PAW double counting = 18925.55293558 -18781.07925694 entropy T*S EENTRO = 0.03922149 eigenvalues EBANDS = -2154.65918483 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53134874 eV energy without entropy = -383.57057023 energy(sigma->0) = -383.54442257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5374688E-02 (-0.2971620E-04) number of electron 183.9999969 magnetization augmentation part 6.1488652 magnetization Broyden mixing: rms(total) = 0.35143E-02 rms(broyden)= 0.35010E-02 rms(prec ) = 0.42087E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5761 6.4614 3.1160 2.4270 1.5332 1.5332 0.9766 0.9766 1.1342 1.0654 1.0654 0.9176 0.9176 0.8153 0.3919 0.3107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20598.15745071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11036724 PAW double counting = 18930.26680851 -18785.79290619 entropy T*S EENTRO = 0.03948448 eigenvalues EBANDS = -2153.77026072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53672342 eV energy without entropy = -383.57620790 energy(sigma->0) = -383.54988492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5047809E-02 (-0.2742681E-04) number of electron 183.9999969 magnetization augmentation part 6.1487878 magnetization Broyden mixing: rms(total) = 0.18182E-02 rms(broyden)= 0.18175E-02 rms(prec ) = 0.22481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6581 7.2620 3.6480 2.3388 2.3388 1.1838 1.1838 1.2489 0.9394 0.9394 1.0529 1.0529 0.8771 0.8807 0.8807 0.3919 0.3106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20598.71082339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10212868 PAW double counting = 18934.58709538 -18790.11253279 entropy T*S EENTRO = 0.03939537 eigenvalues EBANDS = -2153.21426846 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54177123 eV energy without entropy = -383.58116660 energy(sigma->0) = -383.55490302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2582144E-02 (-0.1507330E-04) number of electron 183.9999969 magnetization augmentation part 6.1487705 magnetization Broyden mixing: rms(total) = 0.16063E-02 rms(broyden)= 0.15960E-02 rms(prec ) = 0.18467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6862 7.6023 3.8264 2.4266 2.4266 1.3964 1.3964 1.0635 1.0635 0.9031 0.9031 1.0619 1.0619 0.9383 0.9460 0.9460 0.3919 0.3106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20599.00789188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09716788 PAW double counting = 18935.85999734 -18791.38485428 entropy T*S EENTRO = 0.03926577 eigenvalues EBANDS = -2152.91527219 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54435338 eV energy without entropy = -383.58361915 energy(sigma->0) = -383.55744197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1121943E-02 (-0.5060576E-05) number of electron 183.9999969 magnetization augmentation part 6.1487329 magnetization Broyden mixing: rms(total) = 0.12642E-02 rms(broyden)= 0.12561E-02 rms(prec ) = 0.14798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7480 8.1269 4.3691 2.6400 2.6400 1.6250 1.3274 1.1250 1.1250 0.9924 0.9924 0.9029 0.9029 1.0844 1.0844 0.9116 0.9116 0.3919 0.3106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20599.07587723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09522588 PAW double counting = 18934.54114677 -18790.06615078 entropy T*S EENTRO = 0.03941472 eigenvalues EBANDS = -2152.84646866 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54547532 eV energy without entropy = -383.58489004 energy(sigma->0) = -383.55861356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.7718111E-03 (-0.3810412E-05) number of electron 183.9999969 magnetization augmentation part 6.1486482 magnetization Broyden mixing: rms(total) = 0.77578E-03 rms(broyden)= 0.77526E-03 rms(prec ) = 0.87876E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7502 8.2279 4.8612 2.5661 2.5661 1.5582 1.5582 1.0825 1.0825 1.1646 1.1646 1.1466 0.9142 0.9142 0.9942 0.9942 0.8785 0.8785 0.3919 0.3106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20599.13765008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09500655 PAW double counting = 18934.19235966 -18789.71751892 entropy T*S EENTRO = 0.03936197 eigenvalues EBANDS = -2152.78504028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54624713 eV energy without entropy = -383.58560910 energy(sigma->0) = -383.55936779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.2018134E-03 (-0.7128964E-06) number of electron 183.9999969 magnetization augmentation part 6.1486340 magnetization Broyden mixing: rms(total) = 0.29051E-03 rms(broyden)= 0.28480E-03 rms(prec ) = 0.35917E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7743 8.4780 5.1202 2.6435 2.6435 1.8664 1.8664 1.1306 1.1306 1.1875 1.1875 0.9905 0.9905 0.9024 0.9024 1.0320 0.9175 0.9175 0.8775 0.3919 0.3106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20599.13600538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09470849 PAW double counting = 18934.35844661 -18789.88375967 entropy T*S EENTRO = 0.03931494 eigenvalues EBANDS = -2152.78638791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54644895 eV energy without entropy = -383.58576388 energy(sigma->0) = -383.55955392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1727907E-03 (-0.7202407E-06) number of electron 183.9999969 magnetization augmentation part 6.1486701 magnetization Broyden mixing: rms(total) = 0.52038E-03 rms(broyden)= 0.51891E-03 rms(prec ) = 0.58825E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7837 8.6271 5.4128 2.9986 2.4532 1.8790 1.8790 1.1233 1.1233 1.2263 1.2263 0.9708 0.9708 0.9231 0.9231 1.0949 1.0949 1.0694 0.8792 0.8792 0.3919 0.3106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20599.14138952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09431041 PAW double counting = 18933.84114885 -18789.36639285 entropy T*S EENTRO = 0.03929322 eigenvalues EBANDS = -2152.78082582 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54662174 eV energy without entropy = -383.58591496 energy(sigma->0) = -383.55971948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7643729E-04 (-0.2505204E-06) number of electron 183.9999969 magnetization augmentation part 6.1486716 magnetization Broyden mixing: rms(total) = 0.11895E-03 rms(broyden)= 0.11564E-03 rms(prec ) = 0.15232E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8130 8.7314 5.6644 3.2221 2.4503 2.1590 2.1590 1.1680 1.1680 1.2485 1.2485 1.2523 1.2523 0.9942 0.9942 0.9162 0.9162 0.9417 0.9417 0.8777 0.8777 0.3919 0.3106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20599.14632978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09442621 PAW double counting = 18933.75931260 -18789.28458101 entropy T*S EENTRO = 0.03932051 eigenvalues EBANDS = -2152.77608068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54669817 eV energy without entropy = -383.58601868 energy(sigma->0) = -383.55980501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 196 total energy-change (2. order) :-0.5987198E-04 (-0.2456865E-06) number of electron 183.9999969 magnetization augmentation part 6.1486613 magnetization Broyden mixing: rms(total) = 0.15227E-03 rms(broyden)= 0.15144E-03 rms(prec ) = 0.17385E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8279 8.8397 5.9656 3.7857 2.5053 2.5053 1.1578 1.1578 1.5023 1.3964 1.3964 1.2988 1.2988 0.9869 0.9869 0.9166 0.9166 1.0484 1.0484 0.8755 0.8755 0.8751 0.3919 0.3106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20599.14848084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09442797 PAW double counting = 18933.71164058 -18789.23692814 entropy T*S EENTRO = 0.03932721 eigenvalues EBANDS = -2152.77397880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54675805 eV energy without entropy = -383.58608526 energy(sigma->0) = -383.55986712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1992533E-04 (-0.9763277E-07) number of electron 183.9999969 magnetization augmentation part 6.1486618 magnetization Broyden mixing: rms(total) = 0.68668E-04 rms(broyden)= 0.68393E-04 rms(prec ) = 0.80479E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8607 8.8937 6.2539 4.0991 2.5726 2.5726 1.9294 1.9294 1.2177 1.2177 1.2097 1.2097 1.2317 1.2317 0.9930 0.9930 0.9171 0.9171 0.9183 0.9183 0.9666 0.8816 0.8816 0.3919 0.3106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20599.14997223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09442339 PAW double counting = 18933.65657424 -18789.18185568 entropy T*S EENTRO = 0.03931807 eigenvalues EBANDS = -2152.77249974 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54677797 eV energy without entropy = -383.58609605 energy(sigma->0) = -383.55988400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1444954E-04 (-0.6700325E-07) number of electron 183.9999969 magnetization augmentation part 6.1486689 magnetization Broyden mixing: rms(total) = 0.74102E-04 rms(broyden)= 0.73878E-04 rms(prec ) = 0.82790E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8561 8.9562 6.4743 4.4496 2.7835 2.5304 1.9409 1.7391 1.1997 1.1997 1.1373 1.1373 1.2484 1.2484 0.9901 0.9901 0.9148 0.9148 1.0898 1.0898 0.9045 0.9045 0.9696 0.8883 0.3919 0.3106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20599.14941622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09441630 PAW double counting = 18933.78068892 -18789.30596678 entropy T*S EENTRO = 0.03931309 eigenvalues EBANDS = -2152.77306171 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54679242 eV energy without entropy = -383.58610551 energy(sigma->0) = -383.55989678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4709782E-05 (-0.2327090E-07) number of electron 183.9999969 magnetization augmentation part 6.1486689 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14261.52552838 -Hartree energ DENC = -20599.14956811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09443290 PAW double counting = 18933.84396836 -18789.36924207 entropy T*S EENTRO = 0.03931549 eigenvalues EBANDS = -2152.77293767 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54679713 eV energy without entropy = -383.58611262 energy(sigma->0) = -383.55990229 -------------------------------------------------------------------------------------------------------- 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 -57.6029 2 -57.5226 3 -57.9197 4 -57.7032 5 -57.6316 6 -58.0371 7 -93.1672 8 -93.4784 9 -93.2764 10 -92.9891 11 -92.9438 12 -93.2446 13 -93.6027 14 -93.2783 15 -93.0109 16 -93.1537 17 -79.4714 18 -79.9047 19 -80.4082 20 -80.1700 21 -79.5630 22 -79.9184 23 -80.5187 24 -80.2938 25 -72.1505 26 -72.3361 27 -72.4773 28 -72.1379 29 -72.6336 30 -72.3794 31 -41.7065 32 -41.6261 33 -43.5319 34 -41.3332 35 -41.2797 36 -41.3662 37 -41.7132 38 -41.7292 39 -41.6820 40 -44.7649 41 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0.171E-04 -.251E-04 0.264E+02 -.304E+02 0.111E+01 -.294E+02 0.304E+02 -.868E+00 0.299E+01 0.244E-01 -.246E+00 0.888E-05 0.223E-05 0.368E-05 -.226E+02 -.633E+02 0.635E+00 0.236E+02 0.662E+02 -.103E+00 -.103E+01 -.285E+01 -.547E+00 -.960E-05 -.305E-04 0.937E-05 0.210E+02 0.344E+02 0.651E+02 -.246E+02 -.398E+02 -.684E+02 0.356E+01 0.540E+01 0.324E+01 -.723E-05 0.179E-04 0.109E-04 -.885E+02 -.239E+02 0.530E+02 0.953E+02 0.245E+02 -.557E+02 -.672E+01 -.586E+00 0.263E+01 -.260E-04 -.313E-05 0.242E-04 -.774E+02 0.420E+02 -.378E+02 0.818E+02 -.472E+02 0.397E+02 -.448E+01 0.520E+01 -.199E+01 -.842E-04 0.642E-04 -.569E-04 -.664E+02 -.723E+02 0.137E+02 0.700E+02 0.777E+02 -.165E+02 -.355E+01 -.553E+01 0.277E+01 -.762E-04 -.891E-04 0.143E-04 ----------------------------------------------------------------------------------------------- -.431E+02 0.221E+02 0.925E+02 -.128E-12 0.441E-12 0.313E-12 0.431E+02 -.221E+02 -.925E+02 0.134E-02 0.490E-03 0.912E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.47759 11.19729 6.32456 0.012256 0.006104 -0.006209 10.85601 9.01816 8.52131 0.000393 -0.002088 0.001543 13.60742 10.88856 6.16757 0.004680 -0.000347 -0.004207 17.78107 6.45551 4.65352 0.001187 0.002496 0.004175 15.85977 7.30138 6.95743 0.002775 0.000503 0.002826 15.47532 4.46125 4.03089 0.000840 0.000240 0.002608 9.90539 10.53671 7.99012 -0.000574 -0.004636 -0.000088 12.13429 12.04044 6.26065 -0.018636 -0.002557 0.005501 6.74745 10.20972 8.33021 0.005440 -0.018743 -0.002143 5.07894 8.54951 10.17975 0.001030 0.009980 -0.003464 6.62800 7.23520 7.84171 -0.003877 0.010135 -0.002264 17.63762 7.12647 6.40824 -0.006866 0.000824 -0.005347 17.30224 4.67386 4.38508 -0.005282 0.001014 0.000081 19.62903 9.52400 6.91328 0.012369 -0.000964 0.019289 19.35587 11.69757 8.97454 0.073584 0.037071 0.049012 18.44548 12.21844 6.13266 -0.032791 -0.006963 0.098059 10.00457 11.74263 9.11878 -0.006895 -0.006922 0.004942 8.31840 10.09892 7.87060 -0.011974 0.002666 0.000256 12.18413 12.92693 7.68791 -0.000720 -0.006848 0.002505 12.14452 13.06133 4.94571 -0.001709 0.005386 0.010304 18.49612 6.14523 7.42896 -0.000601 -0.003434 0.000564 18.31719 8.62775 6.48349 -0.006556 -0.001518 -0.005041 17.76174 3.90118 5.79877 0.004776 0.001567 0.002655 18.19362 3.93345 3.18710 0.002487 -0.002288 -0.003812 6.15991 8.63500 8.80185 -0.000030 0.008491 -0.001424 6.66426 7.48531 6.13838 -0.003636 0.004050 -0.000925 3.65359 9.51641 10.07261 0.000623 -0.000539 0.000725 19.16417 11.14520 7.32004 -0.031416 0.001069 -0.100468 18.77972 11.83336 4.48740 -0.022405 0.007560 0.039176 20.94128 12.09372 9.51994 0.058687 0.010657 0.003373 10.46474 10.38895 5.57381 -0.001291 -0.004103 -0.001357 9.72939 11.94037 5.99445 -0.002887 -0.005711 0.000709 10.71744 12.38575 8.92315 0.006001 0.002927 -0.004029 10.75622 8.19813 7.79394 -0.000134 -0.002865 0.001865 10.47601 8.65701 9.48896 0.001461 -0.001843 0.000866 11.92739 9.23806 8.64549 -0.003830 0.000175 -0.000916 14.56106 11.44111 6.15594 0.000356 0.001291 0.002120 13.56547 10.27644 5.25328 0.002935 -0.002983 -0.002390 13.63641 10.20476 7.02899 -0.002765 0.002815 0.000161 12.93987 13.51528 7.84215 -0.001053 0.004887 -0.001062 12.99473 13.23386 4.51267 0.001093 0.000416 -0.005967 6.57607 11.12324 9.50005 -0.001912 0.001838 0.000509 5.98384 10.74158 7.16421 -0.004402 0.002677 -0.005444 4.69274 7.11539 10.30194 0.000304 -0.002432 0.004670 5.77046 9.03633 11.40808 0.002174 0.002917 0.001420 8.00570 6.80178 8.21566 0.002130 -0.003330 -0.004385 5.63399 6.16736 8.14686 -0.001443 -0.004197 -0.001437 7.45798 7.96346 5.71883 -0.002312 0.002229 -0.002545 5.80975 7.69694 5.62812 0.003744 0.003939 -0.000397 3.64816 10.46849 10.42840 0.002139 0.001992 -0.002370 2.97381 9.39678 9.32563 0.005943 0.002854 0.007924 17.19844 7.09071 3.96437 -0.000159 0.001706 -0.001664 18.84085 6.55801 4.35974 0.002406 0.000119 -0.001290 18.45005 5.20250 7.16615 0.001232 0.004347 -0.000484 15.28574 7.96109 6.28928 -0.002568 0.005892 -0.002444 15.82300 7.73013 7.97052 -0.001827 -0.000053 -0.002733 15.35610 6.32310 6.99274 -0.000965 0.003182 -0.004590 15.19598 3.39892 3.96116 0.003578 -0.002537 0.003015 15.19768 4.94442 3.08030 -0.002470 -0.002985 0.004261 14.86274 4.91915 4.82213 0.000550 -0.003899 0.002783 17.84217 2.93431 5.76495 0.007949 0.001570 -0.002136 17.79801 3.85376 2.30584 0.002135 0.002163 0.000647 20.28938 8.94849 8.12297 0.001054 0.000024 -0.005364 20.58025 9.51587 5.76337 -0.000449 0.002204 -0.006337 18.53302 12.94009 9.07443 -0.009299 0.001946 -0.010008 18.86761 10.63888 9.90054 -0.011977 -0.021947 0.000498 16.95271 12.20224 6.24921 0.020950 0.004142 -0.007132 18.95620 13.59479 6.40495 0.001327 -0.004857 -0.015542 18.28807 11.06512 4.03980 -0.044413 -0.039564 -0.037416 19.72663 11.90362 4.12615 0.076173 0.005186 -0.028825 21.58363 11.34936 9.78755 -0.040774 0.045855 -0.019238 21.45075 12.87638 9.11146 -0.035865 -0.057952 0.033850 ----------------------------------------------------------------------------------- total drift: 0.003299 0.026027 0.003744 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5467971298 eV energy without entropy= -383.5861126189 energy(sigma->0) = -383.55990229 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.504 0.017 2.194 6 0.672 1.504 0.017 2.192 7 0.666 0.959 0.334 1.960 8 0.672 0.959 0.317 1.947 9 0.674 0.965 0.272 1.911 10 0.678 0.982 0.237 1.897 11 0.679 0.981 0.235 1.896 12 0.667 0.959 0.334 1.960 13 0.672 0.958 0.318 1.948 14 0.674 0.967 0.273 1.914 15 0.678 0.982 0.239 1.899 16 0.679 0.978 0.238 1.895 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 4.200 25 0.976 2.190 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 2.237 0.014 3.214 30 0.963 2.234 0.014 3.211 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 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.166 71 0.160 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 1508449. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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): 303.647 User time (sec): 299.083 System time (sec): 4.563 Elapsed time (sec): 303.888 Maximum memory used (kb): 2867604. Average memory used (kb): N/A Minor page faults: 235416 Major page faults: 0 Voluntary context switches: 4800