vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 02:00:19 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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.270 0.396 0.283- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.140 0.455 0.233- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.643 0.640 0.481- 53 1.10 52 1.10 13 1.85 12 1.86 5 0.549 0.584 0.489- 56 1.09 55 1.10 57 1.10 12 1.85 6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.272 0.489 0.290- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.451 0.473 0.364- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.378 0.421 0.490- 46 1.49 47 1.49 26 1.72 25 1.75 12 0.604 0.576 0.434- 22 1.64 21 1.66 5 1.85 4 1.86 13 0.640 0.726 0.436- 24 1.67 23 1.68 4 1.85 6 1.87 14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.568 0.322 0.359- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.563 0.368 0.555- 68 1.49 67 1.50 29 1.71 28 1.77 17 0.285 0.522 0.192- 33 0.98 7 1.65 18 0.312 0.510 0.360- 9 1.65 7 1.65 19 0.196 0.561 0.156- 40 0.97 8 1.68 20 0.136 0.596 0.277- 41 0.97 8 1.67 21 0.599 0.584 0.325- 54 0.98 12 1.66 22 0.622 0.501 0.458- 14 1.64 12 1.64 23 0.635 0.715 0.326- 61 0.97 13 1.68 24 0.687 0.768 0.452- 62 0.97 13 1.67 25 0.398 0.475 0.408- 10 1.74 9 1.75 11 1.75 26 0.349 0.459 0.576- 49 1.02 48 1.02 11 1.72 27 0.469 0.555 0.364- 51 1.02 50 1.03 10 1.73 28 0.587 0.371 0.448- 14 1.74 15 1.75 16 1.77 29 0.598 0.386 0.641- 70 1.01 69 1.01 16 1.71 30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73 31 0.207 0.498 0.390- 1 1.10 32 0.226 0.577 0.355- 1 1.10 33 0.259 0.542 0.161- 17 0.98 34 0.265 0.373 0.348- 2 1.10 35 0.302 0.377 0.256- 2 1.10 36 0.244 0.379 0.238- 2 1.10 37 0.114 0.461 0.183- 3 1.10 38 0.125 0.437 0.295- 3 1.10 39 0.163 0.415 0.209- 3 1.10 40 0.178 0.584 0.113- 19 0.97 41 0.108 0.583 0.303- 20 0.97 42 0.380 0.558 0.276- 9 1.49 43 0.363 0.597 0.427- 9 1.49 44 0.477 0.423 0.418- 10 1.50 45 0.455 0.455 0.268- 10 1.49 46 0.347 0.372 0.450- 11 1.49 47 0.418 0.387 0.529- 11 1.49 48 0.317 0.476 0.564- 26 1.02 49 0.365 0.490 0.619- 26 1.02 50 0.496 0.568 0.326- 27 1.03 51 0.474 0.577 0.424- 27 1.02 52 0.638 0.641 0.554- 4 1.10 53 0.676 0.621 0.469- 4 1.10 54 0.612 0.626 0.302- 21 0.98 55 0.547 0.573 0.560- 5 1.10 56 0.531 0.543 0.457- 5 1.09 57 0.532 0.631 0.473- 5 1.10 58 0.591 0.827 0.452- 6 1.10 59 0.594 0.782 0.554- 6 1.10 60 0.560 0.753 0.466- 6 1.10 61 0.643 0.753 0.288- 23 0.97 62 0.687 0.803 0.497- 24 0.97 63 0.644 0.418 0.333- 14 1.49 64 0.672 0.403 0.485- 14 1.49 65 0.526 0.290 0.392- 15 1.49 66 0.560 0.364 0.280- 15 1.49 67 0.525 0.417 0.561- 16 1.50 68 0.545 0.298 0.566- 16 1.49 69 0.604 0.435 0.656- 29 1.01 70 0.625 0.357 0.655- 29 1.01 71 0.627 0.270 0.278- 30 1.02 72 0.612 0.221 0.363- 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) 0.218363930 0.526299920 0.331325750 0.270356500 0.396136580 0.282547150 0.140149480 0.455055780 0.232623630 0.642645520 0.639993050 0.481226720 0.548875250 0.583628530 0.488667290 0.591894280 0.776631020 0.481220610 0.272300070 0.489334040 0.289599770 0.171685770 0.534760860 0.250322960 0.363707840 0.538641250 0.365413950 0.451425090 0.472776090 0.363810530 0.377958450 0.421174570 0.490437030 0.604135040 0.576423870 0.434375310 0.639503200 0.726288180 0.436343940 0.632696730 0.422963180 0.429891000 0.567824670 0.321661630 0.359434480 0.562678170 0.367537050 0.554664830 0.284853070 0.522221980 0.191651820 0.312222550 0.509728140 0.360411240 0.196183050 0.560779090 0.156107800 0.136325590 0.595796670 0.277433930 0.599343840 0.584319440 0.324917690 0.622243850 0.500832170 0.457597800 0.635120800 0.715365570 0.325956930 0.687055610 0.767665470 0.452056110 0.397734310 0.475157970 0.407662320 0.348920250 0.459122640 0.575677920 0.469069210 0.555082940 0.363644140 0.587293420 0.370803150 0.447691790 0.598037370 0.386351230 0.640919990 0.602686640 0.258764880 0.321767770 0.206772100 0.497659620 0.389802980 0.226256570 0.577127690 0.355491240 0.259399420 0.542494100 0.160933190 0.265192790 0.373081090 0.348320270 0.302064560 0.377036110 0.255808940 0.243580010 0.379029520 0.237859280 0.113637840 0.461267090 0.182571520 0.124605920 0.437335810 0.294819130 0.162549060 0.415238720 0.209027400 0.177651950 0.583724670 0.112862390 0.107939080 0.583451060 0.303436080 0.380106150 0.558450390 0.275758200 0.362696310 0.597249860 0.426622700 0.476954340 0.422810760 0.418194890 0.454968890 0.455257790 0.267683230 0.346687800 0.372226650 0.449785190 0.417614920 0.387171320 0.529128520 0.317322340 0.475692030 0.564430020 0.364980530 0.489625540 0.619484370 0.496458530 0.567782020 0.325905340 0.473997580 0.576641420 0.424222260 0.637711600 0.640998780 0.554082360 0.676456030 0.621099050 0.468893900 0.612152500 0.626064830 0.302152840 0.547039420 0.572994060 0.560431390 0.530609860 0.542609940 0.457174730 0.531983430 0.631020370 0.473063390 0.591131810 0.827057140 0.451769010 0.593926200 0.782197990 0.554166260 0.559809490 0.752566600 0.466023730 0.643167720 0.752767670 0.288021300 0.687425910 0.802667210 0.496747990 0.644154660 0.418110700 0.333121960 0.671850220 0.402852560 0.484648600 0.526082010 0.289769350 0.392318240 0.559615040 0.364486940 0.280137280 0.525470660 0.417070370 0.561365640 0.545432660 0.298085430 0.566239650 0.604369420 0.434728410 0.656361550 0.624841390 0.357337160 0.654557320 0.627419550 0.270101660 0.277698710 0.612302030 0.221066520 0.363282930 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) 0.21836393 0.52629992 0.33132575 0.27035650 0.39613658 0.28254715 0.14014948 0.45505578 0.23262363 0.64264552 0.63999305 0.48122672 0.54887525 0.58362853 0.48866729 0.59189428 0.77663102 0.48122061 0.27230007 0.48933404 0.28959977 0.17168577 0.53476086 0.25032296 0.36370784 0.53864125 0.36541395 0.45142509 0.47277609 0.36381053 0.37795845 0.42117457 0.49043703 0.60413504 0.57642387 0.43437531 0.63950320 0.72628818 0.43634394 0.63269673 0.42296318 0.42989100 0.56782467 0.32166163 0.35943448 0.56267817 0.36753705 0.55466483 0.28485307 0.52222198 0.19165182 0.31222255 0.50972814 0.36041124 0.19618305 0.56077909 0.15610780 0.13632559 0.59579667 0.27743393 0.59934384 0.58431944 0.32491769 0.62224385 0.50083217 0.45759780 0.63512080 0.71536557 0.32595693 0.68705561 0.76766547 0.45205611 0.39773431 0.47515797 0.40766232 0.34892025 0.45912264 0.57567792 0.46906921 0.55508294 0.36364414 0.58729342 0.37080315 0.44769179 0.59803737 0.38635123 0.64091999 0.60268664 0.25876488 0.32176777 0.20677210 0.49765962 0.38980298 0.22625657 0.57712769 0.35549124 0.25939942 0.54249410 0.16093319 0.26519279 0.37308109 0.34832027 0.30206456 0.37703611 0.25580894 0.24358001 0.37902952 0.23785928 0.11363784 0.46126709 0.18257152 0.12460592 0.43733581 0.29481913 0.16254906 0.41523872 0.20902740 0.17765195 0.58372467 0.11286239 0.10793908 0.58345106 0.30343608 0.38010615 0.55845039 0.27575820 0.36269631 0.59724986 0.42662270 0.47695434 0.42281076 0.41819489 0.45496889 0.45525779 0.26768323 0.34668780 0.37222665 0.44978519 0.41761492 0.38717132 0.52912852 0.31732234 0.47569203 0.56443002 0.36498053 0.48962554 0.61948437 0.49645853 0.56778202 0.32590534 0.47399758 0.57664142 0.42422226 0.63771160 0.64099878 0.55408236 0.67645603 0.62109905 0.46889390 0.61215250 0.62606483 0.30215284 0.54703942 0.57299406 0.56043139 0.53060986 0.54260994 0.45717473 0.53198343 0.63102037 0.47306339 0.59113181 0.82705714 0.45176901 0.59392620 0.78219799 0.55416626 0.55980949 0.75256660 0.46602373 0.64316772 0.75276767 0.28802130 0.68742591 0.80266721 0.49674799 0.64415466 0.41811070 0.33312196 0.67185022 0.40285256 0.48464860 0.52608201 0.28976935 0.39231824 0.55961504 0.36448694 0.28013728 0.52547066 0.41707037 0.56136564 0.54543266 0.29808543 0.56623965 0.60436942 0.43472841 0.65636155 0.62484139 0.35733716 0.65455732 0.62741955 0.27010166 0.27769871 0.61230203 0.22106652 0.36328293 position of ions in cartesian coordinates (Angst): 6.55091790 10.52599840 4.96988625 8.11069500 7.92273160 4.23820725 4.20448440 9.10111560 3.48935445 19.27936560 12.79986100 7.21840080 16.46625750 11.67257060 7.33000935 17.75682840 15.53262040 7.21830915 8.16900210 9.78668080 4.34399655 5.15057310 10.69521720 3.75484440 10.91123520 10.77282500 5.48120925 13.54275270 9.45552180 5.45715795 11.33875350 8.42349140 7.35655545 18.12405120 11.52847740 6.51562965 19.18509600 14.52576360 6.54515910 18.98090190 8.45926360 6.44836500 17.03474010 6.43323260 5.39151720 16.88034510 7.35074100 8.31997245 8.54559210 10.44443960 2.87477730 9.36667650 10.19456280 5.40616860 5.88549150 11.21558180 2.34161700 4.08976770 11.91593340 4.16150895 17.98031520 11.68638880 4.87376535 18.66731550 10.01664340 6.86396700 19.05362400 14.30731140 4.88935395 20.61166830 15.35330940 6.78084165 11.93202930 9.50315940 6.11493480 10.46760750 9.18245280 8.63516880 14.07207630 11.10165880 5.45466210 17.61880260 7.41606300 6.71537685 17.94112110 7.72702460 9.61379985 18.08059920 5.17529760 4.82651655 6.20316300 9.95319240 5.84704470 6.78769710 11.54255380 5.33236860 7.78198260 10.84988200 2.41399785 7.95578370 7.46162180 5.22480405 9.06193680 7.54072220 3.83713410 7.30740030 7.58059040 3.56788920 3.40913520 9.22534180 2.73857280 3.73817760 8.74671620 4.42228695 4.87647180 8.30477440 3.13541100 5.32955850 11.67449340 1.69293585 3.23817240 11.66902120 4.55154120 11.40318450 11.16900780 4.13637300 10.88088930 11.94499720 6.39934050 14.30863020 8.45621520 6.27292335 13.64906670 9.10515580 4.01524845 10.40063400 7.44453300 6.74677785 12.52844760 7.74342640 7.93692780 9.51967020 9.51384060 8.46645030 10.94941590 9.79251080 9.29226555 14.89375590 11.35564040 4.88858010 14.21992740 11.53282840 6.36333390 19.13134800 12.81997560 8.31123540 20.29368090 12.42198100 7.03340850 18.36457500 12.52129660 4.53229260 16.41118260 11.45988120 8.40647085 15.91829580 10.85219880 6.85762095 15.95950290 12.62040740 7.09595085 17.73395430 16.54114280 6.77653515 17.81778600 15.64395980 8.31249390 16.79428470 15.05133200 6.99035595 19.29503160 15.05535340 4.32031950 20.62277730 16.05334420 7.45121985 19.32463980 8.36221400 4.99682940 20.15550660 8.05705120 7.26972900 15.78246030 5.79538700 5.88477360 16.78845120 7.28973880 4.20205920 15.76411980 8.34140740 8.42048460 16.36297980 5.96170860 8.49359475 18.13108260 8.69456820 9.84542325 18.74524170 7.14674320 9.81835980 18.82258650 5.40203320 4.16548065 18.36906090 4.42133040 5.44924395 -------------------------------------------------------------------------------------------------------- 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 563026. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. 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 2397 Maximum index for augmentation-charges 1420 (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) : 0.1451989E+04 (-0.4424400E+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 = 15093.13830159 -Hartree energ DENC = -20607.15900079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43807322 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02296044 eigenvalues EBANDS = -1104.25528268 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.98908309 eV energy without entropy = 1452.01204353 energy(sigma->0) = 1451.99673657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223531E+04 (-0.1147353E+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 = 15093.13830159 -Hartree energ DENC = -20607.15900079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43807322 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05284177 eigenvalues EBANDS = -2327.86251039 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 228.45765759 eV energy without entropy = 228.40481582 energy(sigma->0) = 228.44004367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5933080E+03 (-0.5898203E+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 = 15093.13830159 -Hartree energ DENC = -20607.15900079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43807322 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02406947 eigenvalues EBANDS = -2921.14170389 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.85030822 eV energy without entropy = -364.87437769 energy(sigma->0) = -364.85833137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6828891E+02 (-0.6803364E+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 = 15093.13830159 -Hartree energ DENC = -20607.15900079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43807322 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03819229 eigenvalues EBANDS = -2989.44473922 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.13922072 eV energy without entropy = -433.17741301 energy(sigma->0) = -433.15195148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1490551E+01 (-0.1487989E+01) number of electron 183.9999970 magnetization augmentation part 8.2845928 magnetization Broyden mixing: rms(total) = 0.42714E+01 rms(broyden)= 0.42689E+01 rms(prec ) = 0.44311E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -20607.15900079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43807322 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03864759 eigenvalues EBANDS = -2990.93574593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.62977213 eV energy without entropy = -434.66841972 energy(sigma->0) = -434.64265466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4586507E+02 (-0.1485945E+02) number of electron 183.9999971 magnetization augmentation part 6.3850475 magnetization Broyden mixing: rms(total) = 0.20844E+01 rms(broyden)= 0.20836E+01 rms(prec ) = 0.21224E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1520 1.1520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21035.66636150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.68570773 PAW double counting = 10149.89333381 -10004.41357068 entropy T*S EENTRO = 0.03431347 eigenvalues EBANDS = -2536.67813463 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.76470462 eV energy without entropy = -388.79901809 energy(sigma->0) = -388.77614245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3456156E+01 (-0.1298263E+01) number of electron 183.9999971 magnetization augmentation part 6.0989341 magnetization Broyden mixing: rms(total) = 0.10406E+01 rms(broyden)= 0.10403E+01 rms(prec ) = 0.10655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2914 1.2914 1.2914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21178.40002521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.84485401 PAW double counting = 15083.13629524 -14938.38222538 entropy T*S EENTRO = 0.01637834 eigenvalues EBANDS = -2397.90383269 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.30854851 eV energy without entropy = -385.32492685 energy(sigma->0) = -385.31400796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1469248E+01 (-0.1811718E+00) number of electron 183.9999969 magnetization augmentation part 6.1913928 magnetization Broyden mixing: rms(total) = 0.42528E+00 rms(broyden)= 0.42523E+00 rms(prec ) = 0.44463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4796 2.2853 1.0767 1.0767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21253.01445004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.85150596 PAW double counting = 17345.77677839 -17201.24043711 entropy T*S EENTRO = 0.04395518 eigenvalues EBANDS = -2325.63665990 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.83930034 eV energy without entropy = -383.88325552 energy(sigma->0) = -383.85395207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5384647E+00 (-0.1103045E+00) number of electron 183.9999970 magnetization augmentation part 6.1672349 magnetization Broyden mixing: rms(total) = 0.10115E+00 rms(broyden)= 0.10103E+00 rms(prec ) = 0.12121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3326 2.3213 1.0449 1.0449 0.9190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21337.66321647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99482510 PAW double counting = 19033.99458560 -18889.76172895 entropy T*S EENTRO = 0.02564446 eigenvalues EBANDS = -2244.27095254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30083562 eV energy without entropy = -383.32648008 energy(sigma->0) = -383.30938378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6067305E-01 (-0.1073298E-01) number of electron 183.9999970 magnetization augmentation part 6.1555051 magnetization Broyden mixing: rms(total) = 0.81497E-01 rms(broyden)= 0.81470E-01 rms(prec ) = 0.98441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 2.2735 1.2887 0.9199 1.0594 1.0594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21356.84423515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51466294 PAW double counting = 19111.82817574 -18967.57117462 entropy T*S EENTRO = 0.03443706 eigenvalues EBANDS = -2225.58203572 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24016257 eV energy without entropy = -383.27459963 energy(sigma->0) = -383.25164159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3824278E-01 (-0.7789609E-02) number of electron 183.9999969 magnetization augmentation part 6.1534383 magnetization Broyden mixing: rms(total) = 0.73637E-01 rms(broyden)= 0.73516E-01 rms(prec ) = 0.88292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2855 2.0138 2.0138 1.0694 1.0694 0.7732 0.7732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21373.62503383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.77147115 PAW double counting = 19103.34306047 -18959.01661184 entropy T*S EENTRO = 0.04121108 eigenvalues EBANDS = -2209.09602400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20191979 eV energy without entropy = -383.24313087 energy(sigma->0) = -383.21565682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1623676E-01 (-0.1226162E-01) number of electron 183.9999970 magnetization augmentation part 6.1527424 magnetization Broyden mixing: rms(total) = 0.46101E-01 rms(broyden)= 0.45896E-01 rms(prec ) = 0.60361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2899 2.3142 2.3142 1.1123 1.1123 0.8616 0.6574 0.6574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21387.77359855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00710146 PAW double counting = 19087.23200738 -18942.86901315 entropy T*S EENTRO = 0.04077779 eigenvalues EBANDS = -2195.20296513 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18568303 eV energy without entropy = -383.22646082 energy(sigma->0) = -383.19927563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1363030E-01 (-0.5127615E-02) number of electron 183.9999969 magnetization augmentation part 6.1509218 magnetization Broyden mixing: rms(total) = 0.38573E-01 rms(broyden)= 0.38443E-01 rms(prec ) = 0.48378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2756 2.5778 2.5778 1.1269 1.1269 0.9881 0.7217 0.7217 0.3635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21403.27026194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26472106 PAW double counting = 19086.89594210 -18942.50195881 entropy T*S EENTRO = 0.04099548 eigenvalues EBANDS = -2179.98149781 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17205273 eV energy without entropy = -383.21304821 energy(sigma->0) = -383.18571789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1745078E-02 (-0.3116925E-02) number of electron 183.9999969 magnetization augmentation part 6.1478141 magnetization Broyden mixing: rms(total) = 0.52629E-01 rms(broyden)= 0.52558E-01 rms(prec ) = 0.60850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2552 2.8479 2.5940 1.1439 1.1439 0.9650 0.9112 0.9112 0.3900 0.3900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21414.47021010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42987305 PAW double counting = 19079.31435720 -18934.90147067 entropy T*S EENTRO = 0.04115935 eigenvalues EBANDS = -2168.96402367 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17030765 eV energy without entropy = -383.21146700 energy(sigma->0) = -383.18402743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.3024585E-04 (-0.2812298E-02) number of electron 183.9999970 magnetization augmentation part 6.1481479 magnetization Broyden mixing: rms(total) = 0.14068E-01 rms(broyden)= 0.13868E-01 rms(prec ) = 0.21314E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2862 3.2793 2.5302 1.2393 1.2393 0.9254 0.9254 0.9689 0.9689 0.3929 0.3929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21422.98771557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52362160 PAW double counting = 19065.43515606 -18921.01205205 entropy T*S EENTRO = 0.04057881 eigenvalues EBANDS = -2160.54987344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17027741 eV energy without entropy = -383.21085622 energy(sigma->0) = -383.18380368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1162297E-01 (-0.4980311E-03) number of electron 183.9999970 magnetization augmentation part 6.1466737 magnetization Broyden mixing: rms(total) = 0.92878E-02 rms(broyden)= 0.92754E-02 rms(prec ) = 0.13986E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3579 3.9002 2.5050 1.9294 1.1386 1.1386 0.9200 0.9200 0.9520 0.7535 0.3901 0.3901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21433.99059041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61531844 PAW double counting = 19045.73449995 -18901.30360211 entropy T*S EENTRO = 0.04012978 eigenvalues EBANDS = -2149.65766321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18190037 eV energy without entropy = -383.22203015 energy(sigma->0) = -383.19527697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8888045E-02 (-0.2968770E-03) number of electron 183.9999970 magnetization augmentation part 6.1466443 magnetization Broyden mixing: rms(total) = 0.77410E-02 rms(broyden)= 0.77378E-02 rms(prec ) = 0.10284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4431 4.8122 2.4718 2.2786 1.1361 1.1361 1.0724 0.9708 0.9708 0.8438 0.8438 0.3902 0.3902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21441.35086307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66555793 PAW double counting = 19035.59913548 -18891.16467638 entropy T*S EENTRO = 0.04022210 eigenvalues EBANDS = -2142.36017165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19078842 eV energy without entropy = -383.23101052 energy(sigma->0) = -383.20419578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9638744E-02 (-0.1382048E-03) number of electron 183.9999970 magnetization augmentation part 6.1466450 magnetization Broyden mixing: rms(total) = 0.54396E-02 rms(broyden)= 0.54368E-02 rms(prec ) = 0.68748E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5254 5.6046 2.7112 2.5031 1.3033 1.3033 1.0659 1.0352 1.0352 0.8612 0.8612 0.7657 0.3904 0.3904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21446.21759097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68275992 PAW double counting = 19033.54472818 -18889.10802186 entropy T*S EENTRO = 0.04045351 eigenvalues EBANDS = -2137.52276312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20042716 eV energy without entropy = -383.24088067 energy(sigma->0) = -383.21391166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8514842E-02 (-0.5308249E-04) number of electron 183.9999970 magnetization augmentation part 6.1464824 magnetization Broyden mixing: rms(total) = 0.45817E-02 rms(broyden)= 0.45802E-02 rms(prec ) = 0.54309E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5573 6.1762 2.8912 2.4345 1.3904 1.3904 1.2240 0.9214 0.9214 0.9862 0.9862 0.8499 0.8499 0.3904 0.3904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21448.52132247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68254686 PAW double counting = 19039.06523812 -18894.62891821 entropy T*S EENTRO = 0.04050718 eigenvalues EBANDS = -2135.22700066 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20894200 eV energy without entropy = -383.24944918 energy(sigma->0) = -383.22244440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5010389E-02 (-0.2483416E-04) number of electron 183.9999970 magnetization augmentation part 6.1465768 magnetization Broyden mixing: rms(total) = 0.20559E-02 rms(broyden)= 0.20503E-02 rms(prec ) = 0.27425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6410 6.7248 3.2678 2.3609 2.3609 1.3569 1.0683 1.0683 0.8878 0.8878 1.0332 1.0332 0.8920 0.8920 0.3904 0.3904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21449.42300839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67583786 PAW double counting = 19042.04252937 -18897.60505929 entropy T*S EENTRO = 0.04040154 eigenvalues EBANDS = -2134.32466066 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21395239 eV energy without entropy = -383.25435393 energy(sigma->0) = -383.22741957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5552503E-02 (-0.4254456E-04) number of electron 183.9999970 magnetization augmentation part 6.1464274 magnetization Broyden mixing: rms(total) = 0.28204E-02 rms(broyden)= 0.28154E-02 rms(prec ) = 0.31652E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6787 7.2953 3.6646 2.4214 2.4214 1.3717 1.3717 1.0749 1.0749 0.9539 0.9539 0.8867 0.8867 0.9277 0.7727 0.3904 0.3904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21450.10286931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66809566 PAW double counting = 19047.83402559 -18903.39623714 entropy T*S EENTRO = 0.04029988 eigenvalues EBANDS = -2133.64282674 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21950490 eV energy without entropy = -383.25980477 energy(sigma->0) = -383.23293819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1373726E-02 (-0.7096067E-05) number of electron 183.9999970 magnetization augmentation part 6.1464298 magnetization Broyden mixing: rms(total) = 0.13285E-02 rms(broyden)= 0.13257E-02 rms(prec ) = 0.15097E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7079 7.6502 3.8784 2.5914 2.5914 1.7316 1.0710 1.0710 1.2462 0.8884 0.8884 0.9739 0.9739 0.9236 0.9236 0.8504 0.3904 0.3904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21450.32714442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66595427 PAW double counting = 19047.76229953 -18903.32448385 entropy T*S EENTRO = 0.04030658 eigenvalues EBANDS = -2133.41781791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22087862 eV energy without entropy = -383.26118520 energy(sigma->0) = -383.23431415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1039463E-02 (-0.5142350E-05) number of electron 183.9999970 magnetization augmentation part 6.1463509 magnetization Broyden mixing: rms(total) = 0.61734E-03 rms(broyden)= 0.61496E-03 rms(prec ) = 0.77220E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7123 7.8515 4.3942 2.4982 2.4982 1.8338 1.2374 1.2374 1.0590 1.0590 1.0135 1.0135 0.8974 0.8974 0.8916 0.8916 0.7664 0.3904 0.3904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21450.41341894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66432413 PAW double counting = 19046.78870795 -18902.35104539 entropy T*S EENTRO = 0.04029696 eigenvalues EBANDS = -2133.33078997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22191809 eV energy without entropy = -383.26221504 energy(sigma->0) = -383.23535041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4471455E-03 (-0.9193945E-06) number of electron 183.9999970 magnetization augmentation part 6.1463273 magnetization Broyden mixing: rms(total) = 0.55968E-03 rms(broyden)= 0.55892E-03 rms(prec ) = 0.68549E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7522 8.1782 4.6251 2.5801 2.5801 1.9316 1.9316 1.0841 1.0841 1.0846 1.0846 1.0858 0.8913 0.8913 0.9284 0.9284 0.8111 0.8111 0.3904 0.3904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21450.47031115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66418419 PAW double counting = 19046.86264161 -18902.42538449 entropy T*S EENTRO = 0.04031227 eigenvalues EBANDS = -2133.27381484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22236523 eV energy without entropy = -383.26267750 energy(sigma->0) = -383.23580265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3695030E-03 (-0.1495579E-05) number of electron 183.9999970 magnetization augmentation part 6.1463426 magnetization Broyden mixing: rms(total) = 0.29850E-03 rms(broyden)= 0.29725E-03 rms(prec ) = 0.37126E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7611 8.3000 5.1739 2.6337 2.6337 1.9650 1.9650 1.0903 1.0903 1.1252 1.0562 1.0562 1.0220 1.0220 0.9044 0.9044 0.8633 0.8183 0.8183 0.3904 0.3904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21450.49527285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66334560 PAW double counting = 19045.88798320 -18901.45061756 entropy T*S EENTRO = 0.04030105 eigenvalues EBANDS = -2133.24848136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22273473 eV energy without entropy = -383.26303578 energy(sigma->0) = -383.23616842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1494916E-03 (-0.4330540E-06) number of electron 183.9999970 magnetization augmentation part 6.1463502 magnetization Broyden mixing: rms(total) = 0.30454E-03 rms(broyden)= 0.30421E-03 rms(prec ) = 0.35780E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7583 8.3925 5.2593 2.6884 2.6884 1.9246 1.9246 1.3544 1.3544 1.1184 1.1184 0.3904 0.3904 0.9019 0.9019 1.1071 1.0140 1.0140 0.8619 0.8619 0.8292 0.8292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21450.49843129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66317201 PAW double counting = 19045.90636978 -18901.46901539 entropy T*S EENTRO = 0.04028076 eigenvalues EBANDS = -2133.24526729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22288423 eV energy without entropy = -383.26316499 energy(sigma->0) = -383.23631115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.9372633E-04 (-0.3004625E-06) number of electron 183.9999970 magnetization augmentation part 6.1463543 magnetization Broyden mixing: rms(total) = 0.14461E-03 rms(broyden)= 0.14428E-03 rms(prec ) = 0.18207E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8043 8.5400 5.8869 3.2173 2.3584 2.3013 2.3013 1.2692 1.2692 0.3904 0.3904 1.0852 1.0852 1.2386 0.9082 0.9082 1.0708 1.0708 0.9195 0.9195 0.9462 0.8087 0.8087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21450.51415922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66322876 PAW double counting = 19045.84383520 -18901.40643784 entropy T*S EENTRO = 0.04026421 eigenvalues EBANDS = -2133.22971625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22297795 eV energy without entropy = -383.26324217 energy(sigma->0) = -383.23639936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6180617E-04 (-0.2097022E-06) number of electron 183.9999970 magnetization augmentation part 6.1463476 magnetization Broyden mixing: rms(total) = 0.11032E-03 rms(broyden)= 0.11012E-03 rms(prec ) = 0.13087E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8131 8.6962 6.0118 3.4959 2.4923 2.4923 1.7594 1.7594 1.3218 1.3218 1.0843 1.0843 0.3904 0.3904 0.9038 0.9038 1.1402 1.0598 1.0598 0.9267 0.9267 0.8399 0.8202 0.8202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21450.52486634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66336640 PAW double counting = 19045.76944667 -18901.33206950 entropy T*S EENTRO = 0.04026008 eigenvalues EBANDS = -2133.21918425 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22303976 eV energy without entropy = -383.26329983 energy(sigma->0) = -383.23645978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2341016E-04 (-0.1100829E-06) number of electron 183.9999970 magnetization augmentation part 6.1463510 magnetization Broyden mixing: rms(total) = 0.78453E-04 rms(broyden)= 0.78404E-04 rms(prec ) = 0.93141E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8509 8.6983 6.4489 4.0555 2.5819 2.5819 1.8589 1.8589 1.2967 1.2967 0.3904 0.3904 1.1026 1.1026 1.2024 1.2024 1.2305 0.9062 0.9062 0.9322 0.9322 0.9135 0.9135 0.8089 0.8089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21450.53114026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66334070 PAW double counting = 19045.73757024 -18901.30018294 entropy T*S EENTRO = 0.04025758 eigenvalues EBANDS = -2133.21291566 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22306317 eV energy without entropy = -383.26332075 energy(sigma->0) = -383.23648236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2076032E-04 (-0.8698665E-07) number of electron 183.9999970 magnetization augmentation part 6.1463500 magnetization Broyden mixing: rms(total) = 0.77039E-04 rms(broyden)= 0.76956E-04 rms(prec ) = 0.85698E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8424 8.7911 6.6602 4.2627 2.6559 2.4612 1.9311 1.9311 1.2451 1.2451 1.5179 0.3904 0.3904 1.0840 1.0840 1.2070 1.2070 0.9026 0.9026 0.9639 0.9639 0.8880 0.8367 0.8367 0.8505 0.8505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21450.53822317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66340481 PAW double counting = 19045.86193359 -18901.42454600 entropy T*S EENTRO = 0.04025290 eigenvalues EBANDS = -2133.20591323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22308393 eV energy without entropy = -383.26333683 energy(sigma->0) = -383.23650156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4629164E-05 (-0.2865500E-07) number of electron 183.9999970 magnetization augmentation part 6.1463500 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15093.13830159 -Hartree energ DENC = -21450.54078901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66340586 PAW double counting = 19045.85318109 -18901.41579994 entropy T*S EENTRO = 0.04025176 eigenvalues EBANDS = -2133.20334549 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22308856 eV energy without entropy = -383.26334032 energy(sigma->0) = -383.23650581 -------------------------------------------------------------------------------------------------------- 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 -57.5353 2 -57.3672 3 -57.9359 4 -57.6514 5 -57.5074 6 -58.0488 7 -92.9997 8 -93.4824 9 -92.9519 10 -92.6983 11 -92.6914 12 -93.1813 13 -93.6108 14 -93.1718 15 -92.7827 16 -92.8842 17 -79.3082 18 -79.6234 19 -80.3933 20 -80.2106 21 -79.6583 22 -79.8886 23 -80.5445 24 -80.3116 25 -71.8974 26 -72.1647 27 -72.0963 28 -71.9527 29 -72.4122 30 -72.2351 31 -41.6539 32 -41.5584 33 -43.3646 34 -41.1658 35 -41.1192 36 -41.2265 37 -41.7357 38 -41.7699 39 -41.7026 40 -44.7226 41 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0.642E-05 0.132E-04 0.324E+02 -.795E+00 -.310E+02 -.346E+02 0.275E+01 0.312E+02 0.232E+01 -.200E+01 -.194E+00 0.259E-04 -.135E-04 0.231E-04 0.165E+02 0.592E+02 -.257E+02 -.176E+02 -.620E+02 0.261E+02 0.111E+01 0.286E+01 -.374E+00 0.208E-04 0.106E-04 0.429E-05 -.301E+02 -.577E+02 -.568E+02 0.314E+02 0.648E+02 0.586E+02 -.130E+01 -.697E+01 -.174E+01 0.809E-05 -.489E-05 0.547E-05 -.775E+02 0.581E+02 -.460E+02 0.835E+02 -.625E+02 0.476E+02 -.575E+01 0.422E+01 -.155E+01 0.725E-05 0.259E-05 -.857E-05 -.714E+02 0.120E+02 0.649E+02 0.765E+02 -.105E+02 -.696E+02 -.512E+01 -.156E+01 0.472E+01 0.258E-04 0.457E-04 0.344E-05 -.362E+02 0.837E+02 -.328E+02 0.381E+02 -.890E+02 0.371E+02 -.194E+01 0.533E+01 -.430E+01 0.321E-05 0.190E-04 0.515E-04 ----------------------------------------------------------------------------------------------- 0.347E+02 -.547E+02 -.333E+02 0.142E-12 0.000E+00 0.206E-12 -.347E+02 0.547E+02 0.333E+02 0.115E-02 -.119E-02 0.930E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.55092 10.52600 4.96989 -0.009318 0.004771 -0.001784 8.11069 7.92273 4.23821 -0.004623 -0.013167 0.000674 4.20448 9.10112 3.48935 -0.001992 0.000610 -0.005156 19.27937 12.79986 7.21840 0.203824 0.070293 0.011815 16.46626 11.67257 7.33001 -0.076862 -0.277782 -0.009597 17.75683 15.53262 7.21831 0.004751 -0.002560 -0.001830 8.16900 9.78668 4.34400 0.002704 -0.012551 -0.019527 5.15057 10.69522 3.75484 0.020156 0.009502 0.013006 10.91124 10.77282 5.48121 -0.032566 -0.037882 -0.005980 13.54275 9.45552 5.45716 -0.069755 0.134845 -0.099971 11.33875 8.42349 7.35656 -0.047324 -0.020320 0.020029 18.12405 11.52848 6.51563 -0.149601 0.013731 0.237803 19.18510 14.52576 6.54516 0.049669 0.064719 0.004376 18.98090 8.45926 6.44836 -0.041406 -0.064962 -0.071989 17.03474 6.43323 5.39152 0.031028 -0.177215 -0.077314 16.88035 7.35074 8.31997 -0.193581 -0.030545 -0.343633 8.54559 10.44444 2.87478 0.012647 -0.012158 -0.012261 9.36668 10.19456 5.40617 -0.068306 0.026894 0.007205 5.88549 11.21558 2.34162 -0.004847 -0.006305 0.019123 4.08977 11.91593 4.16151 0.001184 0.007151 -0.001282 17.98032 11.68639 4.87377 -0.012521 -0.022210 0.064299 18.66732 10.01664 6.86397 0.112130 0.018447 0.010619 19.05362 14.30731 4.88935 0.002966 0.001455 -0.019491 20.61167 15.35331 6.78084 0.024305 0.058992 -0.001149 11.93203 9.50316 6.11493 0.129884 -0.023500 -0.161342 10.46761 9.18245 8.63517 -0.040344 0.014355 0.038611 14.07208 11.10166 5.45466 0.410002 0.199297 -0.165837 17.61880 7.41606 6.71538 0.055784 0.124805 0.299028 17.94112 7.72702 9.61380 -0.007112 -0.008278 0.043933 18.08060 5.17530 4.82652 0.014033 0.023375 0.013062 6.20316 9.95319 5.84704 -0.000980 0.006645 -0.003177 6.78770 11.54255 5.33237 -0.003426 -0.005414 -0.004431 7.78198 10.84988 2.41400 -0.015097 0.005806 -0.011474 7.95578 7.46162 5.22480 -0.004381 -0.004620 0.014363 9.06194 7.54072 3.83713 0.000325 0.005764 -0.000553 7.30740 7.58059 3.56789 -0.001375 0.002917 -0.002064 3.40914 9.22534 2.73857 -0.003161 -0.000316 -0.002938 3.73818 8.74672 4.42229 0.000705 0.005107 -0.001051 4.87647 8.30477 3.13541 -0.001813 -0.004428 -0.000690 5.32956 11.67449 1.69294 -0.016192 0.013501 -0.014758 3.23817 11.66902 4.55154 -0.013382 -0.013536 0.009385 11.40318 11.16901 4.13637 -0.029175 -0.007019 -0.038305 10.88089 11.94500 6.39934 0.001730 0.039188 0.027809 14.30863 8.45622 6.27292 0.001562 0.055342 -0.044547 13.64907 9.10516 4.01525 -0.109099 -0.232751 -0.087718 10.40063 7.44453 6.74678 -0.060506 -0.082340 0.015621 12.52845 7.74343 7.93693 0.018016 -0.019091 0.022160 9.51967 9.51384 8.46645 0.028288 -0.007942 0.013141 10.94942 9.79251 9.29227 -0.018379 -0.003475 -0.004464 14.89376 11.35564 4.88858 -0.352128 -0.175878 -0.054557 14.21993 11.53283 6.36333 -0.246158 0.085467 0.116413 19.13135 12.81998 8.31124 0.049068 0.000113 -0.003807 20.29368 12.42198 7.03341 0.277625 0.077949 0.030221 18.36458 12.52130 4.53229 -0.028175 0.037529 -0.024134 16.41118 11.45988 8.40647 0.265889 0.216865 0.057144 15.91830 10.85220 6.85762 -0.271249 -0.061841 -0.003636 15.95950 12.62041 7.09595 0.003669 -0.019172 0.093162 17.73395 16.54114 6.77654 0.008466 -0.008221 0.002507 17.81779 15.64396 8.31249 0.005096 -0.000263 -0.006129 16.79428 15.05133 6.99036 -0.009089 -0.006307 0.000178 19.29503 15.05535 4.32032 -0.004494 -0.004404 -0.008475 20.62278 16.05334 7.45122 0.000270 0.000879 -0.013274 19.32464 8.36221 4.99683 0.012909 -0.005962 -0.002204 20.15551 8.05705 7.26973 0.034129 -0.027348 0.030804 15.78246 5.79539 5.88477 -0.021736 -0.009738 0.014215 16.78845 7.28974 4.20206 -0.008406 0.042634 -0.052743 15.76412 8.34141 8.42048 0.068902 -0.043984 0.025815 16.36298 5.96171 8.49359 0.020866 0.013162 0.022494 18.13108 8.69457 9.84542 0.018723 0.167538 0.058408 18.74524 7.14674 9.81836 0.161680 -0.121317 0.054466 18.82259 5.40203 4.16548 -0.055719 -0.029787 0.056182 18.36906 4.42133 5.44924 -0.018708 0.054944 -0.064802 ----------------------------------------------------------------------------------- total drift: -0.026891 -0.029545 -0.015832 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2230885579 eV energy without entropy= -383.2633403168 energy(sigma->0) = -383.23650581 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.673 1.506 0.013 2.193 5 0.674 1.518 0.018 2.210 6 0.671 1.504 0.017 2.193 7 0.667 0.961 0.334 1.962 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.267 1.907 10 0.681 0.989 0.239 1.908 11 0.680 0.987 0.239 1.905 12 0.667 0.975 0.345 1.988 13 0.672 0.961 0.319 1.953 14 0.674 0.967 0.276 1.917 15 0.679 0.983 0.237 1.900 16 0.680 0.979 0.235 1.894 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.948 0.010 4.202 22 1.234 2.981 0.005 4.219 23 1.242 2.953 0.010 4.205 24 1.245 2.945 0.010 4.200 25 0.974 2.200 0.006 3.179 26 0.963 2.235 0.014 3.212 27 0.974 2.219 0.015 3.209 28 0.974 2.195 0.006 3.175 29 0.963 2.245 0.014 3.222 30 0.964 2.230 0.014 3.208 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 0.155 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 0.164 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 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.153 46 0.153 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 0.158 0.004 0.000 0.162 51 0.163 0.004 0.000 0.167 52 0.159 0.002 0.000 0.162 53 0.160 0.002 0.000 0.162 54 0.148 0.006 0.000 0.154 55 0.161 0.002 0.000 0.164 56 0.163 0.002 0.000 0.165 57 0.162 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 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 0.153 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 0.151 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.162 0.004 0.000 0.166 70 0.162 0.004 0.000 0.167 71 0.160 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.13 55.83 3.05 92.01 total amount of memory used by VASP MPI-rank0 563026. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. 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): 679.271 User time (sec): 608.316 System time (sec): 70.955 Elapsed time (sec): 679.592 Maximum memory used (kb): 1293936. Average memory used (kb): N/A Minor page faults: 384580 Major page faults: 0 Voluntary context switches: 12979