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 11:24:40 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.218 0.526 0.330- 31 1.10 32 1.10 8 1.85 7 1.87 2 0.270 0.396 0.283- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.642 0.482- 53 1.10 52 1.11 13 1.87 12 1.88 5 0.561 0.581 0.515- 55 1.09 57 1.09 56 1.11 12 1.85 6 0.593 0.776 0.480- 59 1.10 60 1.10 58 1.10 13 1.89 7 0.271 0.489 0.288- 18 1.65 17 1.65 2 1.87 1 1.87 8 0.171 0.535 0.250- 20 1.66 19 1.67 1 1.85 3 1.87 9 0.360 0.538 0.364- 42 1.49 43 1.50 18 1.63 25 1.74 10 0.444 0.471 0.345- 44 1.49 45 1.51 25 1.72 27 1.73 11 0.376 0.420 0.489- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.611 0.577 0.445- 22 1.64 21 1.67 5 1.85 4 1.88 13 0.643 0.728 0.436- 24 1.67 23 1.68 4 1.87 6 1.89 14 0.635 0.422 0.431- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.568 0.322 0.360- 65 1.49 66 1.50 30 1.73 28 1.77 16 0.563 0.367 0.555- 67 1.48 68 1.50 29 1.74 28 1.76 17 0.284 0.519 0.189- 33 0.98 7 1.65 18 0.309 0.513 0.362- 9 1.63 7 1.65 19 0.196 0.562 0.156- 40 0.97 8 1.67 20 0.136 0.595 0.279- 41 0.97 8 1.66 21 0.595 0.587 0.339- 54 0.98 12 1.67 22 0.630 0.501 0.459- 14 1.64 12 1.64 23 0.638 0.716 0.326- 61 0.97 13 1.68 24 0.688 0.775 0.449- 62 0.96 13 1.67 25 0.393 0.472 0.400- 10 1.72 9 1.74 11 1.76 26 0.348 0.459 0.575- 48 1.01 49 1.02 11 1.72 27 0.452 0.555 0.329- 51 0.99 50 1.03 10 1.73 28 0.588 0.372 0.449- 14 1.74 16 1.76 15 1.77 29 0.599 0.386 0.643- 70 1.01 69 1.01 16 1.74 30 0.602 0.259 0.322- 71 1.02 72 1.02 15 1.73 31 0.207 0.498 0.389- 1 1.10 32 0.226 0.577 0.354- 1 1.10 33 0.259 0.542 0.159- 17 0.98 34 0.265 0.372 0.349- 2 1.10 35 0.302 0.376 0.257- 2 1.10 36 0.244 0.379 0.238- 2 1.10 37 0.113 0.462 0.182- 3 1.10 38 0.124 0.438 0.294- 3 1.10 39 0.162 0.414 0.208- 3 1.10 40 0.177 0.584 0.113- 19 0.97 41 0.107 0.581 0.305- 20 0.97 42 0.376 0.558 0.274- 9 1.49 43 0.363 0.596 0.427- 9 1.50 44 0.477 0.438 0.404- 10 1.49 45 0.447 0.434 0.257- 10 1.51 46 0.345 0.369 0.454- 11 1.49 47 0.417 0.388 0.528- 11 1.49 48 0.317 0.476 0.565- 26 1.01 49 0.364 0.490 0.619- 26 1.02 50 0.485 0.567 0.314- 27 1.03 51 0.440 0.586 0.374- 27 0.99 52 0.646 0.644 0.555- 4 1.11 53 0.688 0.631 0.475- 4 1.10 54 0.609 0.624 0.307- 21 0.98 55 0.567 0.588 0.586- 5 1.09 56 0.546 0.531 0.503- 5 1.11 57 0.538 0.619 0.491- 5 1.09 58 0.592 0.826 0.451- 6 1.10 59 0.595 0.782 0.553- 6 1.10 60 0.560 0.752 0.466- 6 1.10 61 0.643 0.753 0.286- 23 0.97 62 0.688 0.806 0.498- 24 0.96 63 0.644 0.417 0.333- 14 1.50 64 0.673 0.399 0.485- 14 1.49 65 0.526 0.290 0.393- 15 1.49 66 0.560 0.365 0.280- 15 1.50 67 0.526 0.416 0.565- 16 1.48 68 0.546 0.297 0.567- 16 1.50 69 0.604 0.435 0.658- 29 1.01 70 0.626 0.358 0.656- 29 1.01 71 0.627 0.270 0.277- 30 1.02 72 0.611 0.220 0.361- 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) 0.217804640 0.526252480 0.329939010 0.270287430 0.395634390 0.283386110 0.139971210 0.455018420 0.231597360 0.652551390 0.642429210 0.482240310 0.560851070 0.581232780 0.515451910 0.592876180 0.775551510 0.480191140 0.271109240 0.488806830 0.288251170 0.171167460 0.534939130 0.249754340 0.360492070 0.538039170 0.363550130 0.443909350 0.470602980 0.345139750 0.376488980 0.420073820 0.488935830 0.611412590 0.577381120 0.444900890 0.642757710 0.728082070 0.435713000 0.634611540 0.422277270 0.430872050 0.567968950 0.322029360 0.360479750 0.562986960 0.367181430 0.554963580 0.283963570 0.518785190 0.188820720 0.308775470 0.513260260 0.361734630 0.195746500 0.562383270 0.156463920 0.135555720 0.594890650 0.278854330 0.594862200 0.587179800 0.339484090 0.630338200 0.501210220 0.458669180 0.637799510 0.715551460 0.325619300 0.688029680 0.775255250 0.449466910 0.393474860 0.471617290 0.399896520 0.348480820 0.458967490 0.574831260 0.451997450 0.555233500 0.328514230 0.587804790 0.372383620 0.448721460 0.598857400 0.385971320 0.642704050 0.602437480 0.259296900 0.321725450 0.206735790 0.498033320 0.389039640 0.226449800 0.576890420 0.353506010 0.259360460 0.542184500 0.159403340 0.264931130 0.372408590 0.349005150 0.301941740 0.376383930 0.256560810 0.243567250 0.378701960 0.238293590 0.113400850 0.461551250 0.181764990 0.124349080 0.438068780 0.294122800 0.161888710 0.414482000 0.208373520 0.176947500 0.584476800 0.112596720 0.107332920 0.580960350 0.304909530 0.376297990 0.558486690 0.273756330 0.363187050 0.596270890 0.426502930 0.477215130 0.437940840 0.404201110 0.446947780 0.434397070 0.257085840 0.345110050 0.368753340 0.454244830 0.416825050 0.387942790 0.528280150 0.316918260 0.475516630 0.564820150 0.364045790 0.489741670 0.619011640 0.484556350 0.567353190 0.314372330 0.439860420 0.586196270 0.373834890 0.645608050 0.644010980 0.554574040 0.688360000 0.631315030 0.474886880 0.608725990 0.623943710 0.306692540 0.566557140 0.587962890 0.586462420 0.545657280 0.531407960 0.503236650 0.537551510 0.618897910 0.490915380 0.591621600 0.826197240 0.451081140 0.594665890 0.782001540 0.552995970 0.560385880 0.752219040 0.465648230 0.643414280 0.752805630 0.285850670 0.687895820 0.806252490 0.498468210 0.644402310 0.416536920 0.333182880 0.673289500 0.399337740 0.484913640 0.526175520 0.289666870 0.393072550 0.559711350 0.365073710 0.280261140 0.525977950 0.415913890 0.564777250 0.545928690 0.297469740 0.566613550 0.604332990 0.434655510 0.658063800 0.625973140 0.357554850 0.656021390 0.626745030 0.269827510 0.276702650 0.611458500 0.219992370 0.360828050 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) 0.21780464 0.52625248 0.32993901 0.27028743 0.39563439 0.28338611 0.13997121 0.45501842 0.23159736 0.65255139 0.64242921 0.48224031 0.56085107 0.58123278 0.51545191 0.59287618 0.77555151 0.48019114 0.27110924 0.48880683 0.28825117 0.17116746 0.53493913 0.24975434 0.36049207 0.53803917 0.36355013 0.44390935 0.47060298 0.34513975 0.37648898 0.42007382 0.48893583 0.61141259 0.57738112 0.44490089 0.64275771 0.72808207 0.43571300 0.63461154 0.42227727 0.43087205 0.56796895 0.32202936 0.36047975 0.56298696 0.36718143 0.55496358 0.28396357 0.51878519 0.18882072 0.30877547 0.51326026 0.36173463 0.19574650 0.56238327 0.15646392 0.13555572 0.59489065 0.27885433 0.59486220 0.58717980 0.33948409 0.63033820 0.50121022 0.45866918 0.63779951 0.71555146 0.32561930 0.68802968 0.77525525 0.44946691 0.39347486 0.47161729 0.39989652 0.34848082 0.45896749 0.57483126 0.45199745 0.55523350 0.32851423 0.58780479 0.37238362 0.44872146 0.59885740 0.38597132 0.64270405 0.60243748 0.25929690 0.32172545 0.20673579 0.49803332 0.38903964 0.22644980 0.57689042 0.35350601 0.25936046 0.54218450 0.15940334 0.26493113 0.37240859 0.34900515 0.30194174 0.37638393 0.25656081 0.24356725 0.37870196 0.23829359 0.11340085 0.46155125 0.18176499 0.12434908 0.43806878 0.29412280 0.16188871 0.41448200 0.20837352 0.17694750 0.58447680 0.11259672 0.10733292 0.58096035 0.30490953 0.37629799 0.55848669 0.27375633 0.36318705 0.59627089 0.42650293 0.47721513 0.43794084 0.40420111 0.44694778 0.43439707 0.25708584 0.34511005 0.36875334 0.45424483 0.41682505 0.38794279 0.52828015 0.31691826 0.47551663 0.56482015 0.36404579 0.48974167 0.61901164 0.48455635 0.56735319 0.31437233 0.43986042 0.58619627 0.37383489 0.64560805 0.64401098 0.55457404 0.68836000 0.63131503 0.47488688 0.60872599 0.62394371 0.30669254 0.56655714 0.58796289 0.58646242 0.54565728 0.53140796 0.50323665 0.53755151 0.61889791 0.49091538 0.59162160 0.82619724 0.45108114 0.59466589 0.78200154 0.55299597 0.56038588 0.75221904 0.46564823 0.64341428 0.75280563 0.28585067 0.68789582 0.80625249 0.49846821 0.64440231 0.41653692 0.33318288 0.67328950 0.39933774 0.48491364 0.52617552 0.28966687 0.39307255 0.55971135 0.36507371 0.28026114 0.52597795 0.41591389 0.56477725 0.54592869 0.29746974 0.56661355 0.60433299 0.43465551 0.65806380 0.62597314 0.35755485 0.65602139 0.62674503 0.26982751 0.27670265 0.61145850 0.21999237 0.36082805 position of ions in cartesian coordinates (Angst): 6.53413920 10.52504960 4.94908515 8.10862290 7.91268780 4.25079165 4.19913630 9.10036840 3.47396040 19.57654170 12.84858420 7.23360465 16.82553210 11.62465560 7.73177865 17.78628540 15.51103020 7.20286710 8.13327720 9.77613660 4.32376755 5.13502380 10.69878260 3.74631510 10.81476210 10.76078340 5.45325195 13.31728050 9.41205960 5.17709625 11.29466940 8.40147640 7.33403745 18.34237770 11.54762240 6.67351335 19.28273130 14.56164140 6.53569500 19.03834620 8.44554540 6.46308075 17.03906850 6.44058720 5.40719625 16.88960880 7.34362860 8.32445370 8.51890710 10.37570380 2.83231080 9.26326410 10.26520520 5.42601945 5.87239500 11.24766540 2.34695880 4.06667160 11.89781300 4.18281495 17.84586600 11.74359600 5.09226135 18.91014600 10.02420440 6.88003770 19.13398530 14.31102920 4.88428950 20.64089040 15.50510500 6.74200365 11.80424580 9.43234580 5.99844780 10.45442460 9.17934980 8.62246890 13.55992350 11.10467000 4.92771345 17.63414370 7.44767240 6.73082190 17.96572200 7.71942640 9.64056075 18.07312440 5.18593800 4.82588175 6.20207370 9.96066640 5.83559460 6.79349400 11.53780840 5.30259015 7.78081380 10.84369000 2.39105010 7.94793390 7.44817180 5.23507725 9.05825220 7.52767860 3.84841215 7.30701750 7.57403920 3.57440385 3.40202550 9.23102500 2.72647485 3.73047240 8.76137560 4.41184200 4.85666130 8.28964000 3.12560280 5.30842500 11.68953600 1.68895080 3.21998760 11.61920700 4.57364295 11.28893970 11.16973380 4.10634495 10.89561150 11.92541780 6.39754395 14.31645390 8.75881680 6.06301665 13.40843340 8.68794140 3.85628760 10.35330150 7.37506680 6.81367245 12.50475150 7.75885580 7.92420225 9.50754780 9.51033260 8.47230225 10.92137370 9.79483340 9.28517460 14.53669050 11.34706380 4.71558495 13.19581260 11.72392540 5.60752335 19.36824150 12.88021960 8.31861060 20.65080000 12.62630060 7.12330320 18.26177970 12.47887420 4.60038810 16.99671420 11.75925780 8.79693630 16.36971840 10.62815920 7.54854975 16.12654530 12.37795820 7.36373070 17.74864800 16.52394480 6.76621710 17.83997670 15.64003080 8.29493955 16.81157640 15.04438080 6.98472345 19.30242840 15.05611260 4.28776005 20.63687460 16.12504980 7.47702315 19.33206930 8.33073840 4.99774320 20.19868500 7.98675480 7.27370460 15.78526560 5.79333740 5.89608825 16.79134050 7.30147420 4.20391710 15.77933850 8.31827780 8.47165875 16.37786070 5.94939480 8.49920325 18.12998970 8.69311020 9.87095700 18.77919420 7.15109700 9.84032085 18.80235090 5.39655020 4.15053975 18.34375500 4.39984740 5.41242075 -------------------------------------------------------------------------------------------------------- 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 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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 2383 Maximum index for augmentation-charges 1421 (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) : 0.1449042E+04 (-0.4424104E+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 = 14783.02094828 -Hartree energ DENC = -20297.10086385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.18922791 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03285562 eigenvalues EBANDS = -1106.95002527 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.04209488 eV energy without entropy = 1449.00923926 energy(sigma->0) = 1449.03114300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217693E+04 (-0.1140780E+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 = 14783.02094828 -Hartree energ DENC = -20297.10086385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.18922791 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03786651 eigenvalues EBANDS = -2324.64773834 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.34939269 eV energy without entropy = 231.31152618 energy(sigma->0) = 231.33677052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5949720E+03 (-0.5914860E+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 = 14783.02094828 -Hartree energ DENC = -20297.10086385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.18922791 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02155640 eigenvalues EBANDS = -2919.60339447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.62257354 eV energy without entropy = -363.64412994 energy(sigma->0) = -363.62975901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6932948E+02 (-0.6906467E+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 = 14783.02094828 -Hartree energ DENC = -20297.10086385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.18922791 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01521576 eigenvalues EBANDS = -2988.92653638 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.95205610 eV energy without entropy = -432.96727185 energy(sigma->0) = -432.95712802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1556092E+01 (-0.1553379E+01) number of electron 183.9999887 magnetization augmentation part 8.2992641 magnetization Broyden mixing: rms(total) = 0.42756E+01 rms(broyden)= 0.42732E+01 rms(prec ) = 0.44359E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -20297.10086385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.18922791 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01518129 eigenvalues EBANDS = -2990.48259377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.50814795 eV energy without entropy = -434.52332924 energy(sigma->0) = -434.51320838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4615346E+02 (-0.1503681E+02) number of electron 183.9999915 magnetization augmentation part 6.3944216 magnetization Broyden mixing: rms(total) = 0.20929E+01 rms(broyden)= 0.20921E+01 rms(prec ) = 0.21313E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1484 1.1484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -20726.88208497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.53117512 PAW double counting = 10143.04846878 -9997.57236907 entropy T*S EENTRO = 0.05707596 eigenvalues EBANDS = -2534.79960985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.35469015 eV energy without entropy = -388.41176611 energy(sigma->0) = -388.37371547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3455487E+01 (-0.1381638E+01) number of electron 183.9999918 magnetization augmentation part 6.1085934 magnetization Broyden mixing: rms(total) = 0.10419E+01 rms(broyden)= 0.10416E+01 rms(prec ) = 0.10670E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2796 1.2796 1.2796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -20869.77879719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.70120285 PAW double counting = 15064.01860922 -14919.25970304 entropy T*S EENTRO = 0.03129110 eigenvalues EBANDS = -2395.87446008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.89920327 eV energy without entropy = -384.93049437 energy(sigma->0) = -384.90963363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1448958E+01 (-0.2278080E+00) number of electron 183.9999917 magnetization augmentation part 6.1937798 magnetization Broyden mixing: rms(total) = 0.44535E+00 rms(broyden)= 0.44525E+00 rms(prec ) = 0.46496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4595 2.2393 1.0695 1.0695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -20943.38528591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.69361741 PAW double counting = 17285.65868888 -17141.12410778 entropy T*S EENTRO = 0.04122298 eigenvalues EBANDS = -2324.59703485 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45024539 eV energy without entropy = -383.49146837 energy(sigma->0) = -383.46398638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5481068E+00 (-0.1693727E+00) number of electron 183.9999916 magnetization augmentation part 6.1714727 magnetization Broyden mixing: rms(total) = 0.14784E+00 rms(broyden)= 0.14769E+00 rms(prec ) = 0.16665E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3060 2.2751 1.1183 0.9154 0.9154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21024.78376194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.75720964 PAW double counting = 18949.34062412 -18805.10155432 entropy T*S EENTRO = 0.03319685 eigenvalues EBANDS = -2246.41050687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90213864 eV energy without entropy = -382.93533548 energy(sigma->0) = -382.91320425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6513784E-01 (-0.5249284E-01) number of electron 183.9999916 magnetization augmentation part 6.1654603 magnetization Broyden mixing: rms(total) = 0.84520E-01 rms(broyden)= 0.84429E-01 rms(prec ) = 0.10152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2404 2.2977 1.1745 0.9433 0.8933 0.8933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21042.84216401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25152684 PAW double counting = 19044.61340797 -18900.34928390 entropy T*S EENTRO = 0.01866219 eigenvalues EBANDS = -2228.79180376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83700080 eV energy without entropy = -382.85566298 energy(sigma->0) = -382.84322152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3639663E-01 (-0.5891358E-02) number of electron 183.9999916 magnetization augmentation part 6.1609493 magnetization Broyden mixing: rms(total) = 0.71544E-01 rms(broyden)= 0.71474E-01 rms(prec ) = 0.87403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2331 2.2721 1.2569 0.9186 0.9186 1.0161 1.0161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21056.93724026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57169634 PAW double counting = 19083.52650004 -18939.23035739 entropy T*S EENTRO = 0.04111584 eigenvalues EBANDS = -2215.03497260 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80060417 eV energy without entropy = -382.84172001 energy(sigma->0) = -382.81430945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1090174E-01 (-0.2684297E-01) number of electron 183.9999916 magnetization augmentation part 6.1548788 magnetization Broyden mixing: rms(total) = 0.11146E+00 rms(broyden)= 0.11123E+00 rms(prec ) = 0.12638E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1774 2.0160 2.0160 1.1038 1.1038 0.7605 0.6209 0.6209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21068.26004752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76380232 PAW double counting = 19067.03213051 -18922.70386309 entropy T*S EENTRO = 0.04714912 eigenvalues EBANDS = -2203.93152764 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78970243 eV energy without entropy = -382.83685155 energy(sigma->0) = -382.80541880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2738995E-01 (-0.2356644E-01) number of electron 183.9999916 magnetization augmentation part 6.1582571 magnetization Broyden mixing: rms(total) = 0.55976E-01 rms(broyden)= 0.55700E-01 rms(prec ) = 0.66904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1322 2.1904 2.1904 1.0791 1.0791 0.7532 0.7532 0.5061 0.5061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21081.97978230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96438661 PAW double counting = 19042.90484052 -18898.53008463 entropy T*S EENTRO = 0.05475842 eigenvalues EBANDS = -2190.43908497 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.76231248 eV energy without entropy = -382.81707090 energy(sigma->0) = -382.78056528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5723238E-02 (-0.1630038E-02) number of electron 183.9999916 magnetization augmentation part 6.1566907 magnetization Broyden mixing: rms(total) = 0.39756E-01 rms(broyden)= 0.39680E-01 rms(prec ) = 0.50257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2024 2.4177 2.4177 1.1720 1.1720 0.9673 0.8897 0.8897 0.4478 0.4478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21089.96043363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09364718 PAW double counting = 19038.56377119 -18894.17355575 entropy T*S EENTRO = 0.05392469 eigenvalues EBANDS = -2182.59659679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.75658924 eV energy without entropy = -382.81051393 energy(sigma->0) = -382.77456413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1728893E-02 (-0.9624160E-03) number of electron 183.9999916 magnetization augmentation part 6.1542262 magnetization Broyden mixing: rms(total) = 0.27819E-01 rms(broyden)= 0.27780E-01 rms(prec ) = 0.35299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1869 2.5644 2.5644 1.1196 1.1196 0.9003 0.9003 0.9057 0.9057 0.4444 0.4444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21104.94196416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31122226 PAW double counting = 19032.03273577 -18887.61866558 entropy T*S EENTRO = 0.05103835 eigenvalues EBANDS = -2167.85188087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.75486035 eV energy without entropy = -382.80589870 energy(sigma->0) = -382.77187313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.3541925E-02 (-0.8503501E-03) number of electron 183.9999916 magnetization augmentation part 6.1521832 magnetization Broyden mixing: rms(total) = 0.30335E-01 rms(broyden)= 0.30223E-01 rms(prec ) = 0.36228E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1830 2.8420 2.6423 1.2527 1.2527 0.9976 0.9976 0.8491 0.8491 0.4498 0.4498 0.4304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21111.12894280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38105740 PAW double counting = 19019.90817790 -18875.48612669 entropy T*S EENTRO = 0.05043587 eigenvalues EBANDS = -2161.74565782 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.75840227 eV energy without entropy = -382.80883814 energy(sigma->0) = -382.77521423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4356650E-02 (-0.3071492E-03) number of electron 183.9999916 magnetization augmentation part 6.1517830 magnetization Broyden mixing: rms(total) = 0.22029E-01 rms(broyden)= 0.22021E-01 rms(prec ) = 0.26644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1838 3.2229 2.5010 1.2681 1.2681 0.9707 0.9707 0.9209 0.9209 0.6143 0.6143 0.4667 0.4667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21118.65969450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46344687 PAW double counting = 19011.37286483 -18866.94214384 entropy T*S EENTRO = 0.04929405 eigenvalues EBANDS = -2154.30918020 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.76275892 eV energy without entropy = -382.81205297 energy(sigma->0) = -382.77919027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6272460E-02 (-0.2007791E-03) number of electron 183.9999916 magnetization augmentation part 6.1516135 magnetization Broyden mixing: rms(total) = 0.16394E-01 rms(broyden)= 0.16383E-01 rms(prec ) = 0.20177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2981 4.1268 2.5355 1.6160 1.6160 1.0616 1.0616 0.8966 0.8966 0.7486 0.7486 0.6535 0.4572 0.4572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21124.14098133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50708776 PAW double counting = 19007.21817397 -18862.78278462 entropy T*S EENTRO = 0.04887281 eigenvalues EBANDS = -2148.88205384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.76903138 eV energy without entropy = -382.81790419 energy(sigma->0) = -382.78532232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1247490E-01 (-0.2899638E-03) number of electron 183.9999916 magnetization augmentation part 6.1523865 magnetization Broyden mixing: rms(total) = 0.93286E-02 rms(broyden)= 0.92528E-02 rms(prec ) = 0.11049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3058 4.5084 2.5091 1.6677 1.6677 1.1952 0.9520 0.9520 0.9972 0.9972 0.6631 0.6631 0.4560 0.4560 0.5967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21133.05195333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55158286 PAW double counting = 18992.99500504 -18848.55202858 entropy T*S EENTRO = 0.05072409 eigenvalues EBANDS = -2140.03749024 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78150628 eV energy without entropy = -382.83223037 energy(sigma->0) = -382.79841431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.4972539E-02 (-0.1594143E-03) number of electron 183.9999916 magnetization augmentation part 6.1525845 magnetization Broyden mixing: rms(total) = 0.16065E-01 rms(broyden)= 0.16044E-01 rms(prec ) = 0.17841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2811 4.7833 2.4478 1.8609 1.2516 1.2516 1.0824 1.0824 1.1226 0.7167 0.7167 0.7993 0.4573 0.4573 0.5930 0.5930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21135.29187633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56665662 PAW double counting = 18994.38517465 -18849.94345039 entropy T*S EENTRO = 0.05111596 eigenvalues EBANDS = -2137.81675320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78647882 eV energy without entropy = -382.83759478 energy(sigma->0) = -382.80351747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2756850E-02 (-0.2779372E-04) number of electron 183.9999916 magnetization augmentation part 6.1519635 magnetization Broyden mixing: rms(total) = 0.94644E-02 rms(broyden)= 0.94545E-02 rms(prec ) = 0.10519E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3562 5.3624 2.4312 2.4312 1.2743 1.2743 1.2528 1.1535 1.1535 0.8456 0.8456 0.9175 0.6248 0.6248 0.4577 0.4577 0.5931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21136.29392420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57014551 PAW double counting = 18996.99439741 -18852.55324893 entropy T*S EENTRO = 0.04985723 eigenvalues EBANDS = -2136.81911658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78923567 eV energy without entropy = -382.83909290 energy(sigma->0) = -382.80585475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5181669E-02 (-0.4387819E-04) number of electron 183.9999916 magnetization augmentation part 6.1518401 magnetization Broyden mixing: rms(total) = 0.48831E-02 rms(broyden)= 0.48752E-02 rms(prec ) = 0.56268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4646 6.6186 3.0058 2.2574 1.9077 1.2259 1.2259 1.1982 1.1982 0.8428 0.8428 0.8897 0.8897 0.6347 0.6347 0.4575 0.4575 0.6105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21137.89282927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56964337 PAW double counting = 18999.72086330 -18855.27991491 entropy T*S EENTRO = 0.04969790 eigenvalues EBANDS = -2135.22453160 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79441734 eV energy without entropy = -382.84411524 energy(sigma->0) = -382.81098331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5893537E-02 (-0.4354866E-04) number of electron 183.9999916 magnetization augmentation part 6.1516420 magnetization Broyden mixing: rms(total) = 0.31218E-02 rms(broyden)= 0.31025E-02 rms(prec ) = 0.34573E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4334 6.9276 3.0533 2.3271 1.6899 1.1835 1.1835 1.2011 1.2011 0.8538 0.8538 0.8693 0.8693 0.8134 0.6309 0.6309 0.4575 0.4575 0.5982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21139.11907859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56149123 PAW double counting = 19001.94656251 -18857.50568745 entropy T*S EENTRO = 0.04924611 eigenvalues EBANDS = -2133.99549856 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80031088 eV energy without entropy = -382.84955698 energy(sigma->0) = -382.81672624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5395056E-03 (-0.8719219E-05) number of electron 183.9999916 magnetization augmentation part 6.1515225 magnetization Broyden mixing: rms(total) = 0.32077E-02 rms(broyden)= 0.32046E-02 rms(prec ) = 0.35705E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4198 7.0031 3.1324 2.2590 1.6167 1.6167 1.2208 1.2208 1.0483 1.0483 0.9882 0.8581 0.8581 0.4576 0.4576 0.5954 0.6525 0.6525 0.6455 0.6455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21139.26787467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56221749 PAW double counting = 19001.34817677 -18856.90726313 entropy T*S EENTRO = 0.04927214 eigenvalues EBANDS = -2133.84803285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80085038 eV energy without entropy = -382.85012252 energy(sigma->0) = -382.81727443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1313385E-02 (-0.4233344E-05) number of electron 183.9999916 magnetization augmentation part 6.1515801 magnetization Broyden mixing: rms(total) = 0.15894E-02 rms(broyden)= 0.15841E-02 rms(prec ) = 0.18419E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5068 7.4379 3.7670 2.1407 2.1407 1.8975 1.3912 1.3912 1.0685 1.0685 1.0023 0.8454 0.8454 0.7983 0.7983 0.7595 0.6313 0.6313 0.4576 0.4576 0.6052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21139.34517159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55911383 PAW double counting = 19001.00111014 -18856.56020355 entropy T*S EENTRO = 0.04958628 eigenvalues EBANDS = -2133.76925277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80216377 eV energy without entropy = -382.85175005 energy(sigma->0) = -382.81869253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1887358E-02 (-0.1015299E-04) number of electron 183.9999916 magnetization augmentation part 6.1515545 magnetization Broyden mixing: rms(total) = 0.92880E-03 rms(broyden)= 0.92832E-03 rms(prec ) = 0.10606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5295 7.7393 4.1993 2.1880 2.1302 2.1302 1.2437 1.2437 1.3134 1.0200 1.0200 0.9308 0.9308 0.8766 0.8766 0.7458 0.7458 0.4576 0.4576 0.5984 0.6355 0.6355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21139.54974993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55560822 PAW double counting = 19001.87088205 -18857.43003607 entropy T*S EENTRO = 0.04954322 eigenvalues EBANDS = -2133.56295249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80405112 eV energy without entropy = -382.85359435 energy(sigma->0) = -382.82056553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.5765939E-03 (-0.2698818E-05) number of electron 183.9999916 magnetization augmentation part 6.1516436 magnetization Broyden mixing: rms(total) = 0.16370E-02 rms(broyden)= 0.16339E-02 rms(prec ) = 0.18045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5478 8.0325 4.5182 2.3542 2.3542 1.6245 1.6245 1.3030 1.3030 1.0689 1.0689 1.0033 1.0033 0.8087 0.8087 0.8141 0.8141 0.7638 0.6328 0.6328 0.4576 0.4576 0.6029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21139.59690572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55446527 PAW double counting = 19001.96464917 -18857.52372685 entropy T*S EENTRO = 0.04964944 eigenvalues EBANDS = -2133.51541291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80462772 eV energy without entropy = -382.85427716 energy(sigma->0) = -382.82117753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2205905E-03 (-0.8251059E-06) number of electron 183.9999916 magnetization augmentation part 6.1515778 magnetization Broyden mixing: rms(total) = 0.70622E-03 rms(broyden)= 0.70436E-03 rms(prec ) = 0.77764E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5773 8.2253 4.8669 2.5453 2.5453 1.3929 1.3929 1.5375 1.5375 1.2668 1.2668 0.9753 0.8436 0.8436 0.9134 0.9134 0.8845 0.7747 0.7747 0.4576 0.4576 0.6315 0.6315 0.6007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21139.62272789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55425726 PAW double counting = 19002.30473961 -18857.86383199 entropy T*S EENTRO = 0.04949461 eigenvalues EBANDS = -2133.48943377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80484831 eV energy without entropy = -382.85434291 energy(sigma->0) = -382.82134651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2165026E-03 (-0.8949371E-06) number of electron 183.9999916 magnetization augmentation part 6.1515666 magnetization Broyden mixing: rms(total) = 0.41561E-03 rms(broyden)= 0.41516E-03 rms(prec ) = 0.46716E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5754 8.3639 4.9755 2.6029 2.6029 1.5414 1.5414 1.4144 1.4144 1.2728 1.2728 1.1946 1.0101 1.0101 0.8736 0.8340 0.8340 0.7824 0.7824 0.4576 0.4576 0.6325 0.6325 0.6013 0.7036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21139.63681918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55399052 PAW double counting = 19002.01441252 -18857.57342629 entropy T*S EENTRO = 0.04949165 eigenvalues EBANDS = -2133.47536790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80506481 eV energy without entropy = -382.85455646 energy(sigma->0) = -382.82156203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6756058E-04 (-0.2145517E-06) number of electron 183.9999916 magnetization augmentation part 6.1515619 magnetization Broyden mixing: rms(total) = 0.25771E-03 rms(broyden)= 0.25718E-03 rms(prec ) = 0.29826E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6373 8.5143 5.5654 2.9736 2.5982 1.9419 1.9419 1.4753 1.4753 1.3295 1.3295 1.2181 0.9995 0.9995 0.8849 0.8849 0.8035 0.8035 0.8177 0.8177 0.4576 0.4576 0.6321 0.6321 0.7779 0.6012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21139.65265301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55415969 PAW double counting = 19001.93773320 -18857.49672805 entropy T*S EENTRO = 0.04949359 eigenvalues EBANDS = -2133.45979166 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80513237 eV energy without entropy = -382.85462596 energy(sigma->0) = -382.82163023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.9002081E-04 (-0.3043207E-06) number of electron 183.9999916 magnetization augmentation part 6.1515482 magnetization Broyden mixing: rms(total) = 0.23762E-03 rms(broyden)= 0.23652E-03 rms(prec ) = 0.26128E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6266 8.6045 5.8126 3.2507 2.5204 1.7358 1.7358 1.3690 1.3690 1.5271 1.2981 1.2981 1.1507 1.1507 0.9237 0.9237 0.7955 0.7955 0.8277 0.8277 0.4576 0.4576 0.6322 0.6322 0.7971 0.7971 0.6010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21139.66501579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55419966 PAW double counting = 19001.77180341 -18857.33081536 entropy T*S EENTRO = 0.04947005 eigenvalues EBANDS = -2133.44751824 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80522239 eV energy without entropy = -382.85469245 energy(sigma->0) = -382.82171241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2098110E-04 (-0.1117870E-06) number of electron 183.9999916 magnetization augmentation part 6.1515519 magnetization Broyden mixing: rms(total) = 0.21521E-03 rms(broyden)= 0.21516E-03 rms(prec ) = 0.23125E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6127 8.6368 5.7744 3.2247 2.5415 1.8722 1.8722 1.5120 1.5120 1.5228 1.2768 1.2768 1.1446 1.1446 0.4576 0.4576 0.9253 0.9253 0.8041 0.8041 0.6320 0.6320 0.8062 0.8062 0.8086 0.8086 0.7620 0.6013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21139.67339229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55432344 PAW double counting = 19001.74412029 -18857.30315833 entropy T*S EENTRO = 0.04947990 eigenvalues EBANDS = -2133.43927026 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80524337 eV energy without entropy = -382.85472327 energy(sigma->0) = -382.82173667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1295162E-04 (-0.5684794E-07) number of electron 183.9999916 magnetization augmentation part 6.1515441 magnetization Broyden mixing: rms(total) = 0.22098E-03 rms(broyden)= 0.22091E-03 rms(prec ) = 0.24117E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6491 8.7026 6.1936 3.6603 2.5264 2.0917 1.8931 1.8931 1.3643 1.3643 1.1425 1.1425 1.2880 1.1482 1.1124 1.1124 0.4576 0.4576 0.6321 0.6321 0.7983 0.7983 0.8225 0.8225 0.9141 0.9141 0.6011 0.8444 0.8444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21139.67646357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55430563 PAW double counting = 19001.71583993 -18857.27489337 entropy T*S EENTRO = 0.04947199 eigenvalues EBANDS = -2133.43617081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80525633 eV energy without entropy = -382.85472832 energy(sigma->0) = -382.82174699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1891108E-04 (-0.6266515E-07) number of electron 183.9999916 magnetization augmentation part 6.1515482 magnetization Broyden mixing: rms(total) = 0.96169E-04 rms(broyden)= 0.95983E-04 rms(prec ) = 0.10589E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6687 8.7574 6.4609 3.8956 2.5465 2.5465 1.9723 1.9723 1.2999 1.2999 1.2209 1.2209 1.3345 1.2248 1.2248 0.4576 0.4576 1.0165 1.0165 0.6321 0.6321 0.8001 0.8001 0.8206 0.8206 0.6011 0.8445 0.8445 0.8356 0.8356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21139.68159601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55431662 PAW double counting = 19001.62421647 -18857.18326930 entropy T*S EENTRO = 0.04948602 eigenvalues EBANDS = -2133.43108291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80527524 eV energy without entropy = -382.85476126 energy(sigma->0) = -382.82177058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6394035E-05 (-0.3788230E-07) number of electron 183.9999916 magnetization augmentation part 6.1515482 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14783.02094828 -Hartree energ DENC = -21139.68350936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55431570 PAW double counting = 19001.64199221 -18857.20104149 entropy T*S EENTRO = 0.04948620 eigenvalues EBANDS = -2133.42917877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80528163 eV energy without entropy = -382.85476783 energy(sigma->0) = -382.82177703 -------------------------------------------------------------------------------------------------------- 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 -57.5236 2 -57.4468 3 -57.9605 4 -57.7286 5 -57.4233 6 -58.0105 7 -93.0560 8 -93.4710 9 -93.0212 10 -92.8365 11 -92.7981 12 -93.1680 13 -93.6275 14 -93.1050 15 -92.8235 16 -92.8045 17 -79.4135 18 -79.7506 19 -80.4295 20 -80.2323 21 -79.5814 22 -79.8328 23 -80.4239 24 -80.2756 25 -71.9280 26 -72.2220 27 -72.3060 28 -71.9252 29 -72.1362 30 -72.2535 31 -41.7016 32 -41.5963 33 -43.4763 34 -41.2291 35 -41.1951 36 -41.2909 37 -41.7618 38 -41.8018 39 -41.7289 40 -44.7219 41 -44.6311 42 -39.7123 43 -39.8893 44 -39.7722 45 -39.8101 46 -39.6916 47 -39.8144 48 -42.9429 49 -42.9260 50 -42.8340 51 -43.4832 52 -41.8336 53 -41.7173 54 -43.6668 55 -41.4777 56 -41.1885 57 -41.3585 58 -41.7545 59 -41.7929 60 -41.7013 61 -44.7726 62 -44.8166 63 -39.8297 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4742.03741 4333.12370 5707.84722 583.01996 -499.64043 1191.06427 Hartree 6713.26955 6445.22831 7981.19088 530.83301 -430.68564 1176.06228 E(xc) -723.99465 -724.47878 -724.39345 0.12024 -0.30698 -0.18789 Local -13436.39178-12766.47829-15667.14520 -1115.79775 910.85663 -2373.82508 n-local -65.37195 -61.87063 -65.59492 -1.44715 0.85210 -1.60158 augment 10.78706 10.27675 10.01033 -0.12126 1.38257 0.00354 Kinetic 2741.95370 2741.29149 2733.24813 3.26439 17.34584 7.78202 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.9479289 -10.1446930 -12.0742599 -0.1285687 -0.1959113 -0.7024287 in kB -0.8808288 -1.8059552 -2.1494562 -0.0228878 -0.0348761 -0.1250461 external PRESSURE = -1.6120801 kB Pullay 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-.241E-03 -.921E-04 -.774E+02 0.574E+02 -.452E+02 0.833E+02 -.616E+02 0.467E+02 -.581E+01 0.414E+01 -.152E+01 -.177E-03 0.116E-03 -.105E-03 -.702E+02 0.124E+02 0.660E+02 0.753E+02 -.108E+02 -.709E+02 -.511E+01 -.147E+01 0.488E+01 -.119E-03 0.889E-05 0.164E-03 -.342E+02 0.852E+02 -.305E+02 0.361E+02 -.908E+02 0.346E+02 -.184E+01 0.560E+01 -.409E+01 -.436E-04 0.198E-03 -.572E-04 ----------------------------------------------------------------------------------------------- 0.314E+02 -.516E+02 -.295E+02 -.227E-12 -.128E-12 0.320E-12 -.314E+02 0.516E+02 0.295E+02 0.152E-02 -.603E-02 0.411E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.53414 10.52505 4.94909 -0.133378 -0.003055 -0.042301 8.10862 7.91269 4.25079 -0.040125 -0.061745 -0.024982 4.19914 9.10037 3.47396 -0.046165 0.010387 -0.010172 19.57654 12.84858 7.23360 -0.298229 0.173174 0.096990 16.82553 11.62466 7.73178 -0.275375 -0.503407 -0.523283 17.78629 15.51103 7.20287 0.055564 -0.047630 -0.013089 8.13328 9.77614 4.32377 -0.072242 -0.023032 0.046348 5.13502 10.69878 3.74632 0.041386 -0.062239 0.025643 10.81476 10.76078 5.45325 -0.036751 -0.034938 -0.029786 13.31728 9.41206 5.17710 0.180415 -0.151798 0.192905 11.29467 8.40148 7.33404 0.020740 0.058687 -0.067782 18.34238 11.54762 6.67351 -0.122133 0.139836 -0.362895 19.28273 14.56164 6.53569 -0.144006 0.069970 -0.087297 19.03835 8.44555 6.46308 0.111309 -0.277348 -0.117689 17.03907 6.44059 5.40720 0.065058 0.233498 -0.157321 16.88961 7.34363 8.32445 0.456717 -0.006231 0.368771 8.51891 10.37570 2.83231 0.023563 0.019566 0.042408 9.26326 10.26521 5.42602 -0.411016 -0.103622 0.019924 5.87239 11.24767 2.34696 -0.099765 0.066368 -0.123528 4.06667 11.89781 4.18281 -0.277439 -0.007381 0.074658 17.84587 11.74360 5.09226 0.186273 -0.051362 0.179607 18.91015 10.02420 6.88004 0.135435 -0.012187 0.011119 19.13399 14.31103 4.88429 0.073307 -0.072146 0.107069 20.64089 15.50511 6.74200 -0.013896 -0.201635 -0.319333 11.80425 9.43235 5.99845 -0.368209 -0.216553 0.194717 10.45442 9.17935 8.62247 0.051503 0.107401 0.017923 13.55992 11.10467 4.92771 1.927192 -0.765773 -1.219121 17.63414 7.44767 6.73082 -0.087626 0.012225 0.012975 17.96572 7.71943 9.64056 -0.499774 -0.103826 -0.405465 18.07312 5.18594 4.82588 -0.021230 -0.035706 0.069628 6.20207 9.96067 5.83559 -0.039931 -0.015140 0.021465 6.79349 11.53781 5.30259 -0.004823 0.020735 0.000520 7.78081 10.84369 2.39105 -0.032540 0.006816 -0.020815 7.94793 7.44817 5.23508 -0.000171 0.028418 0.004167 9.05825 7.52768 3.84841 0.003813 0.028133 0.007962 7.30702 7.57404 3.57440 0.022060 -0.021494 0.020548 3.40203 9.23102 2.72647 -0.020840 -0.025316 -0.013367 3.73047 8.76138 4.41184 -0.012293 -0.012444 -0.009404 4.85666 8.28964 3.12560 0.017993 0.036637 -0.002332 5.30842 11.68954 1.68895 0.071917 -0.050170 0.075899 3.21999 11.61921 4.57364 0.158687 0.079002 -0.080635 11.28894 11.16973 4.10634 -0.296675 0.005754 -0.034634 10.89561 11.92542 6.39754 0.019215 -0.067775 -0.036523 14.31645 8.75882 6.06302 0.194339 -0.136186 0.105358 13.40843 8.68794 3.85629 -0.167963 0.184586 0.136777 10.35330 7.37507 6.81367 -0.057549 -0.070127 -0.016361 12.50475 7.75886 7.92420 0.043486 0.049843 -0.104909 9.50755 9.51033 8.47230 -0.188247 -0.011698 -0.070571 10.92137 9.79483 9.28517 0.124945 -0.064019 -0.049057 14.53669 11.34706 4.71558 -0.273875 0.280037 -0.113765 13.19581 11.72393 5.60752 -0.292046 0.910083 1.058217 19.36824 12.88022 8.31861 0.185813 0.128330 0.058508 20.65080 12.62630 7.12330 -0.124655 -0.140418 -0.171039 18.26178 12.47887 4.60039 0.015954 0.043879 0.106210 16.99671 11.75926 8.79694 0.041607 -0.017982 0.330565 16.36972 10.62816 7.54855 -0.173086 0.294140 0.295828 16.12655 12.37796 7.36373 -0.196185 0.212830 0.052987 17.74865 16.52394 6.76622 0.087460 -0.060950 -0.032300 17.83998 15.64003 8.29494 0.037024 -0.032173 0.046970 16.81158 15.04438 6.98472 0.155294 -0.121337 -0.034858 19.30243 15.05611 4.28776 0.003992 0.065233 0.015442 20.63687 16.12505 7.47702 0.024789 0.295456 0.287803 19.33207 8.33074 4.99774 0.032474 -0.006474 0.056572 20.19869 7.98675 7.27370 0.039810 -0.144226 -0.019252 15.78527 5.79334 5.89609 0.046947 0.060787 0.046123 16.79134 7.30147 4.20392 0.005417 -0.079491 0.146903 15.77934 8.31828 8.47166 -0.102264 0.082800 -0.040586 16.37786 5.94939 8.49920 0.048325 0.048566 -0.041087 18.12999 8.69311 9.87096 0.055425 0.097076 0.059336 18.77919 7.15110 9.84032 0.168513 -0.083308 0.017922 18.80235 5.39655 4.15054 0.021557 0.040422 -0.026910 18.34375 4.39985 5.41242 -0.024820 0.011667 0.009681 ----------------------------------------------------------------------------------- total drift: 0.007600 -0.004295 0.017448 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.8052816303 eV energy without entropy= -382.8547678325 energy(sigma->0) = -382.82177703 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.500 0.013 2.185 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.489 0.013 2.173 5 0.674 1.518 0.017 2.209 6 0.671 1.496 0.017 2.183 7 0.669 0.966 0.336 1.971 8 0.673 0.964 0.321 1.958 9 0.681 0.978 0.280 1.940 10 0.684 0.993 0.243 1.921 11 0.678 0.978 0.234 1.890 12 0.667 0.964 0.337 1.969 13 0.670 0.948 0.312 1.931 14 0.672 0.963 0.276 1.912 15 0.677 0.973 0.232 1.882 16 0.679 0.972 0.231 1.882 17 1.244 2.950 0.010 4.204 18 1.239 2.977 0.006 4.222 19 1.242 2.951 0.010 4.203 20 1.245 2.942 0.010 4.198 21 1.243 2.945 0.010 4.198 22 1.234 2.984 0.005 4.223 23 1.242 2.951 0.010 4.203 24 1.245 2.949 0.011 4.205 25 0.972 2.208 0.006 3.186 26 0.964 2.236 0.014 3.214 27 0.973 2.240 0.016 3.228 28 0.974 2.187 0.006 3.167 29 0.961 2.237 0.014 3.212 30 0.963 2.236 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 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 0.153 0.006 0.000 0.160 41 0.154 0.006 0.000 0.160 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.152 44 0.153 0.001 0.000 0.153 45 0.149 0.001 0.000 0.150 46 0.153 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.162 0.004 0.000 0.166 49 0.161 0.004 0.000 0.165 50 0.158 0.004 0.000 0.162 51 0.169 0.005 0.000 0.174 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.149 0.006 0.000 0.156 55 0.164 0.002 0.000 0.167 56 0.159 0.002 0.000 0.161 57 0.164 0.002 0.000 0.166 58 0.161 0.002 0.000 0.163 59 0.162 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.161 62 0.157 0.006 0.000 0.164 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.154 65 0.151 0.001 0.000 0.152 66 0.150 0.001 0.000 0.151 67 0.153 0.001 0.000 0.153 68 0.151 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 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.13 55.82 3.05 91.99 total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 715.735 User time (sec): 632.664 System time (sec): 83.070 Elapsed time (sec): 716.751 Maximum memory used (kb): 1307340. Average memory used (kb): N/A Minor page faults: 371853 Major page faults: 0 Voluntary context switches: 13667