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 12:45:52 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 0.214 0.527 0.323- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.266 0.397 0.275- 34 1.10 36 1.10 35 1.10 7 1.86 3 0.136 0.456 0.225- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.641 0.489- 53 1.10 52 1.10 13 1.86 12 1.89 5 0.555 0.581 0.502- 56 1.09 55 1.09 57 1.10 12 1.87 6 0.597 0.776 0.488- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.267 0.490 0.282- 18 1.65 17 1.65 2 1.86 1 1.88 8 0.167 0.536 0.243- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.358 0.539 0.358- 43 1.49 42 1.50 18 1.65 25 1.75 10 0.445 0.473 0.352- 45 1.48 44 1.51 27 1.74 25 1.74 11 0.373 0.422 0.483- 47 1.48 46 1.49 26 1.71 25 1.76 12 0.610 0.575 0.445- 22 1.64 21 1.66 5 1.87 4 1.89 13 0.645 0.727 0.443- 24 1.66 23 1.67 4 1.86 6 1.87 14 0.638 0.422 0.438- 64 1.48 63 1.51 22 1.64 28 1.74 15 0.573 0.321 0.368- 65 1.50 66 1.51 30 1.71 28 1.72 16 0.567 0.367 0.561- 67 1.48 68 1.50 29 1.75 28 1.77 17 0.280 0.522 0.183- 33 0.98 7 1.65 18 0.306 0.511 0.354- 9 1.65 7 1.65 19 0.191 0.562 0.148- 40 0.96 8 1.68 20 0.131 0.596 0.271- 41 0.96 8 1.67 21 0.602 0.584 0.336- 54 0.98 12 1.66 22 0.629 0.500 0.466- 14 1.64 12 1.64 23 0.640 0.715 0.333- 61 0.97 13 1.67 24 0.692 0.769 0.458- 62 0.98 13 1.66 25 0.392 0.475 0.398- 10 1.74 9 1.75 11 1.76 26 0.344 0.460 0.568- 49 1.01 48 1.02 11 1.71 27 0.463 0.555 0.350- 51 1.01 50 1.03 10 1.74 28 0.592 0.370 0.454- 15 1.72 14 1.74 16 1.77 29 0.603 0.386 0.649- 69 0.98 70 0.99 16 1.75 30 0.607 0.258 0.329- 72 1.02 71 1.04 15 1.71 31 0.202 0.499 0.382- 1 1.10 32 0.222 0.578 0.347- 1 1.11 33 0.255 0.543 0.153- 17 0.98 34 0.260 0.374 0.341- 2 1.10 35 0.297 0.377 0.249- 2 1.10 36 0.239 0.380 0.231- 2 1.10 37 0.109 0.462 0.175- 3 1.10 38 0.120 0.438 0.287- 3 1.10 39 0.158 0.416 0.201- 3 1.10 40 0.173 0.585 0.106- 19 0.96 41 0.103 0.583 0.297- 20 0.96 42 0.374 0.560 0.267- 9 1.50 43 0.358 0.598 0.419- 9 1.49 44 0.473 0.426 0.408- 10 1.51 45 0.447 0.450 0.258- 10 1.48 46 0.342 0.372 0.444- 11 1.49 47 0.413 0.388 0.521- 11 1.48 48 0.313 0.476 0.557- 26 1.02 49 0.360 0.490 0.611- 26 1.01 50 0.491 0.569 0.313- 27 1.03 51 0.463 0.581 0.407- 27 1.01 52 0.646 0.642 0.562- 4 1.10 53 0.684 0.623 0.477- 4 1.10 54 0.616 0.625 0.311- 21 0.98 55 0.557 0.576 0.574- 5 1.09 56 0.535 0.539 0.477- 5 1.09 57 0.537 0.628 0.486- 5 1.10 58 0.596 0.826 0.459- 6 1.10 59 0.599 0.781 0.561- 6 1.10 60 0.565 0.751 0.473- 6 1.10 61 0.648 0.752 0.295- 23 0.97 62 0.692 0.803 0.504- 24 0.98 63 0.649 0.417 0.340- 14 1.51 64 0.677 0.401 0.492- 14 1.48 65 0.531 0.289 0.400- 15 1.50 66 0.564 0.364 0.287- 15 1.51 67 0.530 0.415 0.569- 16 1.48 68 0.550 0.297 0.573- 16 1.50 69 0.609 0.433 0.664- 29 0.98 70 0.629 0.357 0.662- 29 0.99 71 0.632 0.269 0.284- 30 1.04 72 0.616 0.220 0.370- 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) 0.213797300 0.527044080 0.323460380 0.265655140 0.396503560 0.275445860 0.135512900 0.455751680 0.224942950 0.649805970 0.640742670 0.489084640 0.554771910 0.581129960 0.501715610 0.596987830 0.775646680 0.488488390 0.267202710 0.489574170 0.281627990 0.167014120 0.535518720 0.242747940 0.357984620 0.539072720 0.357743510 0.445236260 0.472688480 0.351929940 0.372896260 0.421627000 0.483165910 0.610024490 0.575499060 0.445115900 0.645001820 0.726667980 0.443197110 0.637987320 0.421977630 0.438058670 0.572856580 0.321153810 0.368212280 0.566921770 0.366991200 0.561316460 0.280192340 0.521691500 0.183455770 0.306238730 0.511252060 0.353644210 0.191274350 0.562044310 0.148384490 0.131448620 0.596068510 0.270827000 0.602388820 0.584156880 0.335856390 0.629493840 0.500180270 0.465684110 0.640407420 0.714712060 0.333358530 0.691904510 0.769166830 0.457698880 0.392086160 0.475037710 0.397789810 0.344321770 0.460211280 0.567578980 0.463303960 0.555137780 0.349560830 0.591942190 0.370354100 0.454479570 0.603205920 0.385960710 0.649345560 0.606608860 0.258414150 0.329331950 0.202204700 0.498665660 0.382168040 0.221845420 0.578004140 0.347099610 0.255003470 0.542987870 0.152960560 0.260383390 0.373508750 0.341133220 0.297326510 0.377423950 0.248746230 0.238919680 0.379756220 0.230574850 0.108972850 0.462103170 0.174818390 0.119929270 0.438305330 0.287378480 0.157828990 0.415665600 0.201447070 0.172679640 0.584815760 0.105605570 0.103288180 0.583168940 0.296708810 0.374105300 0.559586860 0.267244950 0.358224470 0.597629400 0.419483440 0.473258200 0.426425950 0.408085620 0.447478830 0.450135090 0.258209520 0.341634840 0.371881990 0.443566680 0.412815680 0.388303340 0.521019120 0.312508430 0.476154720 0.556732470 0.360326270 0.490260620 0.611468950 0.490619750 0.569422580 0.313140140 0.462648600 0.580971310 0.407130220 0.645517580 0.641767990 0.562075400 0.684076450 0.623291960 0.477302610 0.615539830 0.625235530 0.311114840 0.556871770 0.576050300 0.574111930 0.534881500 0.539256330 0.477169890 0.537113770 0.627623990 0.485658980 0.596054850 0.825911150 0.458949550 0.598863190 0.781491770 0.561312890 0.565012330 0.751499220 0.473277610 0.647807460 0.752023640 0.294760300 0.692497390 0.803292710 0.504416130 0.648996350 0.417015140 0.340263400 0.676892560 0.400719440 0.492082430 0.530639710 0.289384610 0.400059540 0.564064400 0.364203210 0.287167440 0.530012160 0.415410380 0.569023070 0.550405390 0.296791190 0.573437070 0.608752020 0.433083720 0.663926350 0.629373200 0.357112540 0.662103030 0.631725540 0.269277530 0.284086810 0.616103420 0.219705750 0.369537340 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) 0.21379730 0.52704408 0.32346038 0.26565514 0.39650356 0.27544586 0.13551290 0.45575168 0.22494295 0.64980597 0.64074267 0.48908464 0.55477191 0.58112996 0.50171561 0.59698783 0.77564668 0.48848839 0.26720271 0.48957417 0.28162799 0.16701412 0.53551872 0.24274794 0.35798462 0.53907272 0.35774351 0.44523626 0.47268848 0.35192994 0.37289626 0.42162700 0.48316591 0.61002449 0.57549906 0.44511590 0.64500182 0.72666798 0.44319711 0.63798732 0.42197763 0.43805867 0.57285658 0.32115381 0.36821228 0.56692177 0.36699120 0.56131646 0.28019234 0.52169150 0.18345577 0.30623873 0.51125206 0.35364421 0.19127435 0.56204431 0.14838449 0.13144862 0.59606851 0.27082700 0.60238882 0.58415688 0.33585639 0.62949384 0.50018027 0.46568411 0.64040742 0.71471206 0.33335853 0.69190451 0.76916683 0.45769888 0.39208616 0.47503771 0.39778981 0.34432177 0.46021128 0.56757898 0.46330396 0.55513778 0.34956083 0.59194219 0.37035410 0.45447957 0.60320592 0.38596071 0.64934556 0.60660886 0.25841415 0.32933195 0.20220470 0.49866566 0.38216804 0.22184542 0.57800414 0.34709961 0.25500347 0.54298787 0.15296056 0.26038339 0.37350875 0.34113322 0.29732651 0.37742395 0.24874623 0.23891968 0.37975622 0.23057485 0.10897285 0.46210317 0.17481839 0.11992927 0.43830533 0.28737848 0.15782899 0.41566560 0.20144707 0.17267964 0.58481576 0.10560557 0.10328818 0.58316894 0.29670881 0.37410530 0.55958686 0.26724495 0.35822447 0.59762940 0.41948344 0.47325820 0.42642595 0.40808562 0.44747883 0.45013509 0.25820952 0.34163484 0.37188199 0.44356668 0.41281568 0.38830334 0.52101912 0.31250843 0.47615472 0.55673247 0.36032627 0.49026062 0.61146895 0.49061975 0.56942258 0.31314014 0.46264860 0.58097131 0.40713022 0.64551758 0.64176799 0.56207540 0.68407645 0.62329196 0.47730261 0.61553983 0.62523553 0.31111484 0.55687177 0.57605030 0.57411193 0.53488150 0.53925633 0.47716989 0.53711377 0.62762399 0.48565898 0.59605485 0.82591115 0.45894955 0.59886319 0.78149177 0.56131289 0.56501233 0.75149922 0.47327761 0.64780746 0.75202364 0.29476030 0.69249739 0.80329271 0.50441613 0.64899635 0.41701514 0.34026340 0.67689256 0.40071944 0.49208243 0.53063971 0.28938461 0.40005954 0.56406440 0.36420321 0.28716744 0.53001216 0.41541038 0.56902307 0.55040539 0.29679119 0.57343707 0.60875202 0.43308372 0.66392635 0.62937320 0.35711254 0.66210303 0.63172554 0.26927753 0.28408681 0.61610342 0.21970575 0.36953734 position of ions in cartesian coordinates (Angst): 6.41391900 10.54088160 4.85190570 7.96965420 7.93007120 4.13168790 4.06538700 9.11503360 3.37414425 19.49417910 12.81485340 7.33626960 16.64315730 11.62259920 7.52573415 17.90963490 15.51293360 7.32732585 8.01608130 9.79148340 4.22441985 5.01042360 10.71037440 3.64121910 10.73953860 10.78145440 5.36615265 13.35708780 9.45376960 5.27894910 11.18688780 8.43254000 7.24748865 18.30073470 11.50998120 6.67673850 19.35005460 14.53335960 6.64795665 19.13961960 8.43955260 6.57088005 17.18569740 6.42307620 5.52318420 17.00765310 7.33982400 8.41974690 8.40577020 10.43383000 2.75183655 9.18716190 10.22504120 5.30466315 5.73823050 11.24088620 2.22576735 3.94345860 11.92137020 4.06240500 18.07166460 11.68313760 5.03784585 18.88481520 10.00360540 6.98526165 19.21222260 14.29424120 5.00037795 20.75713530 15.38333660 6.86548320 11.76258480 9.50075420 5.96684715 10.32965310 9.20422560 8.51368470 13.89911880 11.10275560 5.24341245 17.75826570 7.40708200 6.81719355 18.09617760 7.71921420 9.74018340 18.19826580 5.16828300 4.93997925 6.06614100 9.97331320 5.73252060 6.65536260 11.56008280 5.20649415 7.65010410 10.85975740 2.29440840 7.81150170 7.47017500 5.11699830 8.91979530 7.54847900 3.73119345 7.16759040 7.59512440 3.45862275 3.26918550 9.24206340 2.62227585 3.59787810 8.76610660 4.31067720 4.73486970 8.31331200 3.02170605 5.18038920 11.69631520 1.58408355 3.09864540 11.66337880 4.45063215 11.22315900 11.19173720 4.00867425 10.74673410 11.95258800 6.29225160 14.19774600 8.52851900 6.12128430 13.42436490 9.00270180 3.87314280 10.24904520 7.43763980 6.65350020 12.38447040 7.76606680 7.81528680 9.37525290 9.52309440 8.35098705 10.80978810 9.80521240 9.17203425 14.71859250 11.38845160 4.69710210 13.87945800 11.61942620 6.10695330 19.36552740 12.83535980 8.43113100 20.52229350 12.46583920 7.15953915 18.46619490 12.50471060 4.66672260 16.70615310 11.52100600 8.61167895 16.04644500 10.78512660 7.15754835 16.11341310 12.55247980 7.28488470 17.88164550 16.51822300 6.88424325 17.96589570 15.62983540 8.41969335 16.95036990 15.02998440 7.09916415 19.43422380 15.04047280 4.42140450 20.77492170 16.06585420 7.56624195 19.46989050 8.34030280 5.10395100 20.30677680 8.01438880 7.38123645 15.91919130 5.78769220 6.00089310 16.92193200 7.28406420 4.30751160 15.90036480 8.30820760 8.53534605 16.51216170 5.93582380 8.60155605 18.26256060 8.66167440 9.95889525 18.88119600 7.14225080 9.93154545 18.95176620 5.38555060 4.26130215 18.48310260 4.39411500 5.54306010 -------------------------------------------------------------------------------------------------------- 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 563040. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8008. 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 2411 Maximum index for augmentation-charges 1423 (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) : 0.1450717E+04 (-0.4422429E+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 = 14601.22590601 -Hartree energ DENC = -20115.68721324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07236383 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02962341 eigenvalues EBANDS = -1104.77409220 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.71653999 eV energy without entropy = 1450.68691658 energy(sigma->0) = 1450.70666552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1219751E+04 (-0.1142899E+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 = 14601.22590601 -Hartree energ DENC = -20115.68721324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07236383 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05131699 eigenvalues EBANDS = -2324.54725302 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.96507276 eV energy without entropy = 230.91375577 energy(sigma->0) = 230.94796710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5930913E+03 (-0.5898469E+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 = 14601.22590601 -Hartree energ DENC = -20115.68721324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07236383 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02488865 eigenvalues EBANDS = -2917.61215577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.12625833 eV energy without entropy = -362.15114698 energy(sigma->0) = -362.13455454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7132250E+02 (-0.7107809E+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 = 14601.22590601 -Hartree energ DENC = -20115.68721324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07236383 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03778426 eigenvalues EBANDS = -2988.94755433 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.44876128 eV energy without entropy = -433.48654554 energy(sigma->0) = -433.46135604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1642821E+01 (-0.1639998E+01) number of electron 184.0000159 magnetization augmentation part 8.2971983 magnetization Broyden mixing: rms(total) = 0.42730E+01 rms(broyden)= 0.42706E+01 rms(prec ) = 0.44332E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20115.68721324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07236383 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03874498 eigenvalues EBANDS = -2990.59133584 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09158207 eV energy without entropy = -435.13032705 energy(sigma->0) = -435.10449706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4617973E+02 (-0.1484429E+02) number of electron 184.0000134 magnetization augmentation part 6.4030152 magnetization Broyden mixing: rms(total) = 0.20875E+01 rms(broyden)= 0.20867E+01 rms(prec ) = 0.21262E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1521 1.1521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20544.84498479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.42218255 PAW double counting = 10142.64337338 -9997.16635126 entropy T*S EENTRO = 0.05624143 eigenvalues EBANDS = -2535.48992295 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.91185003 eV energy without entropy = -388.96809146 energy(sigma->0) = -388.93059717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3469887E+01 (-0.1423431E+01) number of electron 184.0000132 magnetization augmentation part 6.1079937 magnetization Broyden mixing: rms(total) = 0.10437E+01 rms(broyden)= 0.10435E+01 rms(prec ) = 0.10690E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2838 1.2838 1.2838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20688.83953273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.66731754 PAW double counting = 15067.03756115 -14922.29301763 entropy T*S EENTRO = 0.03634672 eigenvalues EBANDS = -2395.51824944 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.44196278 eV energy without entropy = -385.47830950 energy(sigma->0) = -385.45407835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1467475E+01 (-0.2201289E+00) number of electron 184.0000132 magnetization augmentation part 6.2005755 magnetization Broyden mixing: rms(total) = 0.43829E+00 rms(broyden)= 0.43824E+00 rms(prec ) = 0.45730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 2.2577 1.0696 1.0696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20761.59299324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.61398285 PAW double counting = 17284.33006329 -17139.79748317 entropy T*S EENTRO = 0.04159233 eigenvalues EBANDS = -2325.03726135 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.97448768 eV energy without entropy = -384.01608001 energy(sigma->0) = -383.98835179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5614864E+00 (-0.8337213E-01) number of electron 184.0000132 magnetization augmentation part 6.1773160 magnetization Broyden mixing: rms(total) = 0.13091E+00 rms(broyden)= 0.13079E+00 rms(prec ) = 0.15086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 2.2550 1.1695 0.9687 0.9687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20844.62516092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.75824728 PAW double counting = 18986.61590840 -18842.38651391 entropy T*S EENTRO = 0.03683121 eigenvalues EBANDS = -2245.27992499 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41300131 eV energy without entropy = -383.44983252 energy(sigma->0) = -383.42527838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4876241E-01 (-0.6046892E-01) number of electron 184.0000132 magnetization augmentation part 6.1700098 magnetization Broyden mixing: rms(total) = 0.80887E-01 rms(broyden)= 0.80771E-01 rms(prec ) = 0.97748E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2422 2.2808 1.2399 0.9507 0.9507 0.7891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20863.64395173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23053500 PAW double counting = 19038.03246787 -18893.76881746 entropy T*S EENTRO = 0.02924302 eigenvalues EBANDS = -2226.71132722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36423891 eV energy without entropy = -383.39348193 energy(sigma->0) = -383.37398658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3240173E-01 (-0.5641221E-02) number of electron 184.0000132 magnetization augmentation part 6.1645095 magnetization Broyden mixing: rms(total) = 0.65185E-01 rms(broyden)= 0.65137E-01 rms(prec ) = 0.81000E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2080 2.2762 1.2873 0.9819 0.9819 0.8604 0.8604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20876.77210673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53473252 PAW double counting = 19075.62250067 -18931.33019066 entropy T*S EENTRO = 0.04119693 eigenvalues EBANDS = -2213.89558151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33183717 eV energy without entropy = -383.37303410 energy(sigma->0) = -383.34556948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2186144E-01 (-0.5805529E-02) number of electron 184.0000131 magnetization augmentation part 6.1632682 magnetization Broyden mixing: rms(total) = 0.56500E-01 rms(broyden)= 0.56439E-01 rms(prec ) = 0.70786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2603 2.1576 2.1576 1.0983 1.0983 0.9305 0.9305 0.4495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20887.09093618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72055594 PAW double counting = 19074.39945896 -18930.07917318 entropy T*S EENTRO = 0.04877239 eigenvalues EBANDS = -2203.77626527 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30997573 eV energy without entropy = -383.35874812 energy(sigma->0) = -383.32623320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1073185E-02 (-0.2620050E-01) number of electron 184.0000131 magnetization augmentation part 6.1589833 magnetization Broyden mixing: rms(total) = 0.11691E+00 rms(broyden)= 0.11670E+00 rms(prec ) = 0.13037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1742 2.3261 2.3261 1.1256 1.1256 0.8570 0.6183 0.6183 0.3962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20906.70522370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03307311 PAW double counting = 19049.78691381 -18905.40938001 entropy T*S EENTRO = 0.05129262 eigenvalues EBANDS = -2184.53318998 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30890255 eV energy without entropy = -383.36019517 energy(sigma->0) = -383.32600009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2696026E-01 (-0.1533744E-01) number of electron 184.0000132 magnetization augmentation part 6.1616216 magnetization Broyden mixing: rms(total) = 0.33653E-01 rms(broyden)= 0.33198E-01 rms(prec ) = 0.43818E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1585 2.4602 2.4602 1.1359 1.1359 0.9322 0.7223 0.7223 0.4286 0.4286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20912.75363759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11637958 PAW double counting = 19042.99598358 -18898.60267146 entropy T*S EENTRO = 0.05271360 eigenvalues EBANDS = -2178.55832160 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28194229 eV energy without entropy = -383.33465588 energy(sigma->0) = -383.29951348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2016463E-02 (-0.1588477E-02) number of electron 184.0000131 magnetization augmentation part 6.1599396 magnetization Broyden mixing: rms(total) = 0.28222E-01 rms(broyden)= 0.28139E-01 rms(prec ) = 0.35841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 2.5882 2.5882 1.0731 1.0731 1.0531 1.0531 0.6360 0.6360 0.4027 0.4027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20921.26696339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23879671 PAW double counting = 19038.46605827 -18894.06337331 entropy T*S EENTRO = 0.05086844 eigenvalues EBANDS = -2170.17695707 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28395875 eV energy without entropy = -383.33482719 energy(sigma->0) = -383.30091489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2544822E-02 (-0.5886108E-03) number of electron 184.0000131 magnetization augmentation part 6.1573385 magnetization Broyden mixing: rms(total) = 0.17045E-01 rms(broyden)= 0.16991E-01 rms(prec ) = 0.24802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1697 3.0605 2.5709 1.1413 1.1413 0.9986 0.9986 0.9772 0.5984 0.5984 0.3905 0.3905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20928.07566274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31896497 PAW double counting = 19024.22054221 -18879.80923313 entropy T*S EENTRO = 0.05195722 eigenvalues EBANDS = -2163.46068371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28650357 eV energy without entropy = -383.33846079 energy(sigma->0) = -383.30382264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5632542E-02 (-0.2922291E-03) number of electron 184.0000131 magnetization augmentation part 6.1566655 magnetization Broyden mixing: rms(total) = 0.17664E-01 rms(broyden)= 0.17623E-01 rms(prec ) = 0.22507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1975 3.4123 2.4678 1.3692 1.3692 1.0039 1.0039 1.0029 0.7373 0.5962 0.5962 0.4059 0.4059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20937.22035536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41830070 PAW double counting = 19012.66833307 -18868.24567204 entropy T*S EENTRO = 0.05011310 eigenvalues EBANDS = -2154.43046719 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29213611 eV energy without entropy = -383.34224922 energy(sigma->0) = -383.30884048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9031086E-02 (-0.3250131E-03) number of electron 184.0000131 magnetization augmentation part 6.1570899 magnetization Broyden mixing: rms(total) = 0.13790E-01 rms(broyden)= 0.13768E-01 rms(prec ) = 0.17246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2649 4.0030 2.4920 1.7985 1.2393 1.2393 1.0648 1.0648 0.9434 0.6481 0.6481 0.4478 0.4478 0.4075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20944.11629581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47059491 PAW double counting = 19006.36825444 -18861.94165498 entropy T*S EENTRO = 0.05087053 eigenvalues EBANDS = -2147.60054790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30116720 eV energy without entropy = -383.35203773 energy(sigma->0) = -383.31812404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1074899E-01 (-0.3016411E-03) number of electron 184.0000131 magnetization augmentation part 6.1570268 magnetization Broyden mixing: rms(total) = 0.99094E-02 rms(broyden)= 0.98659E-02 rms(prec ) = 0.11724E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3007 4.6005 2.4674 1.5571 1.5571 1.2189 1.2189 1.0566 0.9623 0.9623 0.6479 0.6479 0.4448 0.4448 0.4228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20950.96958273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50569545 PAW double counting = 18997.25033396 -18852.82047593 entropy T*S EENTRO = 0.05151309 eigenvalues EBANDS = -2140.79701163 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31191618 eV energy without entropy = -383.36342928 energy(sigma->0) = -383.32908722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5977071E-02 (-0.1358123E-03) number of electron 184.0000131 magnetization augmentation part 6.1568505 magnetization Broyden mixing: rms(total) = 0.76232E-02 rms(broyden)= 0.75941E-02 rms(prec ) = 0.89292E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3354 5.4051 2.4436 2.1783 1.3898 1.3898 1.0411 1.0411 1.0388 0.6661 0.6661 0.7349 0.5965 0.5965 0.4214 0.4214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20953.81924103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51726658 PAW double counting = 18995.11144976 -18850.67967593 entropy T*S EENTRO = 0.05066326 eigenvalues EBANDS = -2137.96596751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31789326 eV energy without entropy = -383.36855652 energy(sigma->0) = -383.33478101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4175714E-02 (-0.2616453E-04) number of electron 184.0000131 magnetization augmentation part 6.1565802 magnetization Broyden mixing: rms(total) = 0.35620E-02 rms(broyden)= 0.35517E-02 rms(prec ) = 0.44784E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3964 5.9493 2.6443 2.4681 1.4447 1.4447 1.2351 1.0710 1.0710 0.8371 0.8371 0.6684 0.6684 0.6104 0.5453 0.4240 0.4240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20955.46750734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52162178 PAW double counting = 18996.68361454 -18852.25197989 entropy T*S EENTRO = 0.05112003 eigenvalues EBANDS = -2136.32654970 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32206897 eV energy without entropy = -383.37318900 energy(sigma->0) = -383.33910898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5128990E-02 (-0.2516475E-04) number of electron 184.0000131 magnetization augmentation part 6.1564086 magnetization Broyden mixing: rms(total) = 0.28287E-02 rms(broyden)= 0.28265E-02 rms(prec ) = 0.34428E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4732 6.7904 3.1989 2.3295 1.6116 1.6116 1.4483 0.9939 0.9939 0.9099 0.9099 0.6735 0.6735 0.7626 0.7626 0.5257 0.4241 0.4241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20956.57613277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51823254 PAW double counting = 19001.45125886 -18857.02041945 entropy T*S EENTRO = 0.05116028 eigenvalues EBANDS = -2135.21890904 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32719796 eV energy without entropy = -383.37835824 energy(sigma->0) = -383.34425139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4582730E-02 (-0.2710816E-04) number of electron 184.0000131 magnetization augmentation part 6.1565326 magnetization Broyden mixing: rms(total) = 0.15858E-02 rms(broyden)= 0.15800E-02 rms(prec ) = 0.19590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5043 7.2082 3.5160 2.3484 1.5790 1.5790 1.5122 1.1461 1.1461 0.8848 0.8848 0.9458 0.9458 0.6688 0.6688 0.6598 0.5353 0.4240 0.4240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20957.21904879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50836976 PAW double counting = 19004.75403493 -18860.32288361 entropy T*S EENTRO = 0.05111785 eigenvalues EBANDS = -2134.57098243 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33178069 eV energy without entropy = -383.38289854 energy(sigma->0) = -383.34881997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1766320E-02 (-0.6876087E-05) number of electron 184.0000131 magnetization augmentation part 6.1565960 magnetization Broyden mixing: rms(total) = 0.15741E-02 rms(broyden)= 0.15704E-02 rms(prec ) = 0.18602E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5658 7.5519 3.9373 2.3132 2.3132 1.6866 1.2834 1.2834 1.2428 0.9640 0.9640 1.0062 0.8841 0.8841 0.6703 0.6703 0.7174 0.5290 0.4241 0.4241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20957.45393861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50579355 PAW double counting = 19005.48990748 -18861.05872346 entropy T*S EENTRO = 0.05127082 eigenvalues EBANDS = -2134.33546841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33354701 eV energy without entropy = -383.38481783 energy(sigma->0) = -383.35063728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1522561E-02 (-0.8506655E-05) number of electron 184.0000131 magnetization augmentation part 6.1565412 magnetization Broyden mixing: rms(total) = 0.10471E-02 rms(broyden)= 0.10456E-02 rms(prec ) = 0.12169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6108 7.9593 4.4748 2.5906 2.5906 1.5305 1.5305 1.2591 1.1115 1.1115 1.0150 1.0150 0.9279 0.9279 0.6698 0.6698 0.7274 0.7274 0.5283 0.4241 0.4241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20957.57911731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50304325 PAW double counting = 19005.13956051 -18860.70840531 entropy T*S EENTRO = 0.05119780 eigenvalues EBANDS = -2134.20896013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33506957 eV energy without entropy = -383.38626738 energy(sigma->0) = -383.35213551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4341782E-03 (-0.1588567E-05) number of electron 184.0000131 magnetization augmentation part 6.1564655 magnetization Broyden mixing: rms(total) = 0.68596E-03 rms(broyden)= 0.68264E-03 rms(prec ) = 0.76632E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6354 8.2038 4.6206 2.7350 2.7350 1.7650 1.7650 1.2091 1.2091 0.9730 0.9730 1.0640 1.0640 1.0302 0.6706 0.6706 0.7986 0.7986 0.6810 0.5297 0.4241 0.4241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20957.63429177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50264080 PAW double counting = 19004.97022581 -18860.53907838 entropy T*S EENTRO = 0.05112037 eigenvalues EBANDS = -2134.15373218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33550375 eV energy without entropy = -383.38662412 energy(sigma->0) = -383.35254387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2413675E-03 (-0.7645753E-06) number of electron 184.0000131 magnetization augmentation part 6.1564681 magnetization Broyden mixing: rms(total) = 0.32379E-03 rms(broyden)= 0.32340E-03 rms(prec ) = 0.38097E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6610 8.3946 5.2625 2.7042 2.7042 1.8202 1.8202 1.3139 1.3139 1.0709 1.0709 1.1073 0.9065 0.9065 0.9023 0.9023 0.9196 0.6705 0.6705 0.7039 0.5293 0.4241 0.4241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20957.66287516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50238709 PAW double counting = 19004.33604290 -18859.90479563 entropy T*S EENTRO = 0.05114596 eigenvalues EBANDS = -2134.12526189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33574512 eV energy without entropy = -383.38689108 energy(sigma->0) = -383.35279377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1252905E-03 (-0.5073763E-06) number of electron 184.0000131 magnetization augmentation part 6.1564691 magnetization Broyden mixing: rms(total) = 0.16869E-03 rms(broyden)= 0.16803E-03 rms(prec ) = 0.21437E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6640 8.4421 5.4326 2.8881 2.4790 1.8952 1.8952 1.2936 1.2936 1.2390 1.2390 1.1202 1.1202 0.9470 0.9470 0.9194 0.8525 0.8525 0.6705 0.6705 0.6972 0.5294 0.4241 0.4241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20957.67627543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50234211 PAW double counting = 19004.49994853 -18860.06882845 entropy T*S EENTRO = 0.05115352 eigenvalues EBANDS = -2134.11182230 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33587041 eV energy without entropy = -383.38702393 energy(sigma->0) = -383.35292158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.6958418E-04 (-0.2503693E-06) number of electron 184.0000131 magnetization augmentation part 6.1564559 magnetization Broyden mixing: rms(total) = 0.16022E-03 rms(broyden)= 0.16012E-03 rms(prec ) = 0.19261E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6953 8.6321 5.8490 3.2678 2.5027 1.9635 1.9635 1.4546 1.4546 1.2942 1.2942 1.1013 1.1013 0.9375 0.9375 0.6705 0.6705 0.8569 0.8569 0.9290 0.8713 0.7007 0.5294 0.4241 0.4241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20957.68766072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50252830 PAW double counting = 19004.60153555 -18860.17046519 entropy T*S EENTRO = 0.05114494 eigenvalues EBANDS = -2134.10063448 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33593999 eV energy without entropy = -383.38708493 energy(sigma->0) = -383.35298830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4652112E-04 (-0.2001140E-06) number of electron 184.0000131 magnetization augmentation part 6.1564628 magnetization Broyden mixing: rms(total) = 0.11776E-03 rms(broyden)= 0.11761E-03 rms(prec ) = 0.13454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6828 8.6437 5.9551 3.2967 2.3745 2.0492 2.0492 1.4231 1.4231 1.2645 1.2645 1.3223 0.9514 0.9514 1.0417 1.0417 1.0192 0.6705 0.6705 0.8536 0.8536 0.8697 0.7020 0.5294 0.4241 0.4241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20957.69292829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50239193 PAW double counting = 19004.43740902 -18860.00629435 entropy T*S EENTRO = 0.05115462 eigenvalues EBANDS = -2134.09533105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33598651 eV energy without entropy = -383.38714114 energy(sigma->0) = -383.35303806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1444508E-04 (-0.6157514E-07) number of electron 184.0000131 magnetization augmentation part 6.1564661 magnetization Broyden mixing: rms(total) = 0.85305E-04 rms(broyden)= 0.85198E-04 rms(prec ) = 0.10001E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7540 8.6239 6.4948 3.8853 2.7009 2.5526 1.6873 1.6873 1.7743 1.7743 1.1785 1.1785 1.1162 1.1162 0.9585 0.9585 0.6705 0.6705 1.0087 0.8790 0.8790 0.8666 0.8666 0.6996 0.5294 0.4241 0.4241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20957.69634998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50238808 PAW double counting = 19004.43347319 -18860.00233797 entropy T*S EENTRO = 0.05115637 eigenvalues EBANDS = -2134.09194226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33600096 eV energy without entropy = -383.38715733 energy(sigma->0) = -383.35305308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2464952E-04 (-0.1140345E-06) number of electron 184.0000131 magnetization augmentation part 6.1564734 magnetization Broyden mixing: rms(total) = 0.97377E-04 rms(broyden)= 0.97309E-04 rms(prec ) = 0.10425E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7435 8.7499 6.8018 4.2347 2.8422 2.3991 1.9015 1.9015 1.3940 1.3940 1.2030 1.2030 1.1359 1.0607 1.0607 0.9841 0.9841 0.9426 0.9426 0.6705 0.6705 0.8488 0.8488 0.8215 0.7027 0.5294 0.4241 0.4241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20957.70243122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50239307 PAW double counting = 19004.42748623 -18859.99634204 entropy T*S EENTRO = 0.05115708 eigenvalues EBANDS = -2134.08590033 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33602561 eV energy without entropy = -383.38718269 energy(sigma->0) = -383.35307797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2494287E-05 (-0.2524118E-07) number of electron 184.0000131 magnetization augmentation part 6.1564734 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.22590601 -Hartree energ DENC = -20957.70355964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50239007 PAW double counting = 19004.44282409 -18860.01169867 entropy T*S EENTRO = 0.05115603 eigenvalues EBANDS = -2134.08475160 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33602810 eV energy without entropy = -383.38718413 energy(sigma->0) = -383.35308011 -------------------------------------------------------------------------------------------------------- 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 -57.5678 2 -57.4219 3 -57.9694 4 -57.6507 5 -57.4906 6 -58.0194 7 -93.0343 8 -93.5110 9 -93.0362 10 -92.8098 11 -92.7598 12 -93.1974 13 -93.5607 14 -93.1555 15 -92.7014 16 -92.8853 17 -79.3788 18 -79.6861 19 -80.4201 20 -80.2305 21 -79.5319 22 -79.8788 23 -80.5208 24 -80.3163 25 -71.9797 26 -72.1994 27 -72.2641 28 -71.9603 29 -72.1381 30 -72.2709 31 -41.7013 32 -41.5946 33 -43.4254 34 -41.2348 35 -41.1935 36 -41.2967 37 -41.7483 38 -41.7862 39 -41.7157 40 -44.8132 41 -44.7292 42 -39.6676 43 -39.7604 44 -39.6827 45 -39.8685 46 -39.7017 47 -39.8453 48 -42.8989 49 -42.9891 50 -42.8168 51 -43.0760 52 -41.7892 53 -41.7077 54 -43.5316 55 -41.4189 56 -41.3289 57 -41.4490 58 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-5.8604 2.00001 89 -5.4066 2.06965 90 -5.3699 2.04574 91 -5.3453 2.00630 92 -5.3030 1.87829 93 -0.8451 -0.00000 94 -0.7518 -0.00000 95 -0.3799 -0.00000 96 -0.3057 -0.00000 97 -0.1895 -0.00000 98 -0.1162 -0.00000 99 -0.0323 -0.00000 100 -0.0183 -0.00000 101 0.1547 0.00000 102 0.2568 0.00000 103 0.2734 0.00000 104 0.3322 0.00000 105 0.3928 0.00000 106 0.4070 0.00000 107 0.5235 0.00000 108 0.5389 0.00000 109 0.5504 0.00000 110 0.6139 0.00000 111 0.6409 0.00000 112 0.6808 0.00000 113 0.6896 0.00000 114 0.7054 0.00000 115 0.7545 0.00000 116 0.7930 0.00000 117 0.8138 0.00000 118 0.8248 0.00000 119 0.8514 0.00000 120 0.8644 0.00000 121 0.9083 0.00000 122 0.9264 0.00000 123 0.9591 0.00000 124 1.0587 0.00000 125 1.0748 0.00000 126 1.0844 0.00000 127 1.0968 0.00000 128 1.1198 0.00000 129 1.1642 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.535 17.998 0.002 0.004 -0.001 -0.005 -0.013 0.005 0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002 -0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.432 -0.004 -0.005 8.444 -0.003 0.005 -18.659 0.005 -0.010 -0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.650 0.003 0.003 0.005 0.005 -0.002 8.432 -0.010 0.003 -18.636 total augmentation occupancy for first ion, spin component: 1 7.270 -3.083 0.096 0.196 -0.030 0.014 0.030 -0.005 -3.083 1.335 -0.073 -0.154 0.033 -0.008 -0.017 0.003 0.096 -0.073 1.591 -0.001 -0.007 0.137 -0.003 0.005 0.196 -0.154 -0.001 1.586 0.000 -0.003 0.131 -0.002 -0.030 0.033 -0.007 0.000 1.609 0.005 -0.002 0.125 0.014 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.030 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.005 0.003 0.005 -0.002 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4888.14344 4164.99691 5548.07298 635.62940 -453.51295 1288.10779 Hartree 6869.47426 6282.27533 7805.95685 552.76322 -393.60238 1253.65002 E(xc) -724.14036 -724.41195 -724.24500 0.26672 -0.34473 -0.14545 Local -13746.94394-12433.44682-15325.40450 -1183.77398 828.17926 -2546.10773 n-local -65.81018 -62.98251 -65.27834 -1.23034 1.29966 -1.69982 augment 10.91893 10.18443 10.08282 -0.26877 1.32917 -0.02468 Kinetic 2746.81068 2742.18167 2726.67329 -4.24835 18.23763 6.97756 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.7844181 -8.4401992 -11.3791489 -0.8620888 1.5856537 0.7576918 in kB -1.5637995 -1.5025218 -2.0257127 -0.1534688 0.2822776 0.1348841 external PRESSURE = -1.6973447 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.101E+03 -.319E+02 -.106E+03 -.100E+03 0.306E+02 0.103E+03 -.128E+01 0.136E+01 0.319E+01 0.310E-04 -.257E-04 0.590E-04 0.586E+02 0.184E+03 0.270E+02 -.583E+02 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-.278E+02 -.602E+02 -.563E+02 0.294E+02 0.695E+02 0.585E+02 -.128E+01 -.773E+01 -.187E+01 0.175E-04 0.140E-03 0.383E-04 -.774E+02 0.593E+02 -.454E+02 0.844E+02 -.645E+02 0.472E+02 -.608E+01 0.456E+01 -.158E+01 0.108E-03 -.633E-04 0.250E-04 -.696E+02 0.126E+02 0.642E+02 0.738E+02 -.114E+02 -.682E+02 -.483E+01 -.138E+01 0.450E+01 0.102E-03 0.394E-04 -.827E-04 -.350E+02 0.842E+02 -.314E+02 0.368E+02 -.895E+02 0.354E+02 -.190E+01 0.542E+01 -.412E+01 0.352E-04 -.913E-04 0.768E-04 ----------------------------------------------------------------------------------------------- 0.356E+02 -.554E+02 -.307E+02 0.568E-13 -.242E-12 0.163E-12 -.356E+02 0.553E+02 0.308E+02 -.118E-02 0.160E-02 -.952E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.41392 10.54088 4.85191 -0.175808 0.045442 -0.039730 7.96965 7.93007 4.13169 -0.029983 0.006964 -0.013954 4.06539 9.11503 3.37414 -0.009213 -0.038414 -0.011357 19.49418 12.81485 7.33627 -0.164388 -0.283886 -0.014752 16.64316 11.62260 7.52573 0.129303 -0.024150 -0.123396 17.90963 15.51293 7.32733 -0.001295 0.026512 -0.013345 8.01608 9.79148 4.22442 0.072355 0.030638 0.029373 5.01042 10.71037 3.64122 0.002903 0.015426 -0.015092 10.73954 10.78145 5.36615 -0.006246 0.046008 -0.192147 13.35709 9.45377 5.27895 0.297979 0.198168 0.321943 11.18689 8.43254 7.24749 0.014600 0.014586 -0.320786 18.30073 11.50998 6.67674 -0.189331 0.224712 -0.130917 19.35005 14.53336 6.64796 -0.067255 -0.150811 0.116571 19.13962 8.43955 6.57088 -0.024781 -0.179681 -0.389178 17.18570 6.42308 5.52318 -0.629121 0.121009 -0.815367 17.00765 7.33982 8.41975 0.739793 -0.263369 0.429403 8.40577 10.43383 2.75184 -0.061768 0.012474 -0.037684 9.18716 10.22504 5.30466 0.119210 0.034378 0.054855 5.73823 11.24089 2.22577 0.143927 -0.161003 0.261297 3.94346 11.92137 4.06240 0.186129 0.045562 -0.089499 18.07166 11.68314 5.03785 0.173148 0.134218 0.101290 18.88482 10.00361 6.98526 0.019063 0.135905 0.085585 19.21222 14.29424 5.00038 -0.008958 0.016733 -0.115647 20.75714 15.38334 6.86548 0.217206 0.510104 0.337453 11.76258 9.50075 5.96685 0.074666 -0.093602 0.024413 10.32965 9.20423 8.51368 -0.268908 -0.039736 -0.009460 13.89912 11.10276 5.24341 0.292296 -0.189927 -0.467629 17.75827 7.40708 6.81719 0.226535 0.479320 0.793336 18.09618 7.71921 9.74018 -1.684278 -1.086463 -1.203385 18.19827 5.16828 4.93998 0.884271 -0.248108 -0.480673 6.06614 9.97331 5.73252 0.000901 0.015481 -0.005512 6.65536 11.56008 5.20649 0.005950 -0.048107 -0.009549 7.65010 10.85976 2.29441 0.025476 -0.015456 0.000461 7.81150 7.47017 5.11700 -0.014067 -0.014356 0.037681 8.91980 7.54848 3.73119 0.029039 -0.005340 -0.014683 7.16759 7.59512 3.45862 -0.032042 -0.051383 -0.026996 3.26919 9.24206 2.62228 0.031271 -0.015530 0.035460 3.59788 8.76611 4.31068 0.016893 0.012250 -0.054545 4.73487 8.31331 3.02171 -0.041397 0.043356 0.017325 5.18039 11.69632 1.58408 -0.167947 0.139613 -0.195213 3.09865 11.66338 4.45063 -0.190019 -0.055960 0.085084 11.22316 11.19174 4.00867 -0.099856 -0.062048 0.138690 10.74673 11.95259 6.29225 -0.022517 -0.012379 0.001809 14.19775 8.52852 6.12128 -0.137635 0.025464 -0.081004 13.42436 9.00270 3.87314 -0.053503 -0.134349 -0.251187 10.24905 7.43764 6.65350 -0.018734 -0.021793 0.027721 12.38447 7.76607 7.81529 0.088892 -0.036417 0.045153 9.37525 9.52309 8.35099 0.094347 -0.007262 0.046403 10.80979 9.80521 9.17203 0.060606 0.133254 0.134471 14.71859 11.38845 4.69710 -0.238218 -0.159804 0.032006 13.87946 11.61943 6.10695 -0.005682 0.287236 0.493453 19.36553 12.83536 8.43113 0.008249 0.066795 0.047721 20.52229 12.46584 7.15954 0.122179 0.000427 -0.082239 18.46619 12.50471 4.66672 -0.078444 -0.145086 0.093598 16.70615 11.52101 8.61168 0.059391 0.033162 0.246577 16.04644 10.78513 7.15755 -0.271950 -0.170348 -0.077913 16.11341 12.55248 7.28488 -0.023221 0.095551 0.003838 17.88165 16.51822 6.88424 -0.007390 0.080401 -0.023939 17.96590 15.62984 8.41969 0.028089 -0.008898 0.036314 16.95037 15.02998 7.09916 -0.052715 -0.060246 -0.019688 19.43422 15.04047 4.42140 -0.005660 0.000262 -0.020820 20.77492 16.06585 7.56624 -0.003226 -0.303024 -0.332977 19.46989 8.34030 5.10395 -0.006221 0.000824 0.182605 20.30678 8.01439 7.38124 0.079977 -0.088311 0.073981 15.91919 5.78769 6.00089 0.059506 0.029045 0.044271 16.92193 7.28406 4.30751 0.072564 -0.180494 0.271588 15.90036 8.30821 8.53535 -0.187862 0.187252 -0.001135 16.51216 5.93582 8.60156 0.031607 0.146028 -0.019033 18.26256 8.66167 9.95890 0.337404 1.587808 0.418914 18.88120 7.14225 9.93155 0.876277 -0.599171 0.216018 18.95177 5.38555 4.26130 -0.585575 -0.142043 0.511462 18.48310 4.39412 5.54306 -0.056788 0.114587 -0.097694 ----------------------------------------------------------------------------------- total drift: 0.028257 -0.034709 0.023562 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3360281028 eV energy without entropy= -383.3871841348 energy(sigma->0) = -383.35308011 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.494 0.013 2.179 2 0.672 1.508 0.017 2.197 3 0.671 1.502 0.017 2.190 4 0.672 1.495 0.013 2.181 5 0.674 1.515 0.018 2.207 6 0.672 1.508 0.017 2.197 7 0.668 0.965 0.336 1.970 8 0.672 0.957 0.317 1.946 9 0.677 0.960 0.267 1.905 10 0.680 0.985 0.237 1.902 11 0.680 0.985 0.237 1.903 12 0.665 0.958 0.333 1.956 13 0.673 0.967 0.325 1.965 14 0.673 0.964 0.275 1.913 15 0.679 0.991 0.249 1.918 16 0.679 0.967 0.224 1.870 17 1.244 2.949 0.010 4.203 18 1.237 2.971 0.005 4.213 19 1.241 2.955 0.010 4.207 20 1.245 2.946 0.011 4.202 21 1.244 2.942 0.010 4.197 22 1.234 2.981 0.005 4.220 23 1.242 2.954 0.010 4.206 24 1.245 2.942 0.010 4.198 25 0.973 2.197 0.006 3.176 26 0.962 2.243 0.014 3.220 27 0.967 2.230 0.014 3.212 28 0.975 2.201 0.006 3.182 29 0.962 2.262 0.015 3.239 30 0.965 2.225 0.013 3.203 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.156 0.006 0.000 0.162 41 0.156 0.006 0.000 0.163 42 0.150 0.001 0.000 0.151 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.153 0.001 0.000 0.154 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.153 48 0.160 0.004 0.000 0.164 49 0.162 0.004 0.000 0.166 50 0.158 0.004 0.000 0.162 51 0.165 0.004 0.000 0.169 52 0.160 0.002 0.000 0.162 53 0.159 0.002 0.000 0.162 54 0.147 0.006 0.000 0.154 55 0.163 0.002 0.000 0.166 56 0.163 0.002 0.000 0.165 57 0.163 0.002 0.000 0.165 58 0.162 0.002 0.000 0.164 59 0.162 0.002 0.000 0.164 60 0.162 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.152 0.006 0.000 0.158 63 0.151 0.001 0.000 0.151 64 0.153 0.001 0.000 0.154 65 0.151 0.001 0.000 0.152 66 0.149 0.001 0.000 0.150 67 0.153 0.001 0.000 0.154 68 0.151 0.001 0.000 0.151 69 0.171 0.005 0.000 0.176 70 0.168 0.004 0.000 0.172 71 0.156 0.004 0.000 0.160 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.13 55.83 3.04 92.00 total amount of memory used by VASP MPI-rank0 563040. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8008. 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): 696.044 User time (sec): 622.323 System time (sec): 73.720 Elapsed time (sec): 695.565 Maximum memory used (kb): 1305248. Average memory used (kb): N/A Minor page faults: 382617 Major page faults: 0 Voluntary context switches: 11735