vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 23:45:37 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.369 0.575 0.412- 32 1.10 31 1.10 8 1.87 7 1.88 2 0.365 0.464 0.557- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.462 0.505 0.393- 37 1.08 39 1.09 38 1.09 8 1.87 4 0.621 0.617 0.351- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.589 0.523 0.504- 56 1.10 57 1.10 55 1.10 12 1.86 6 0.634 0.723 0.505- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.346 0.549 0.522- 18 1.66 17 1.66 2 1.87 1 1.88 8 0.431 0.586 0.407- 20 1.67 19 1.69 1 1.87 3 1.87 9 0.241 0.552 0.557- 43 1.49 42 1.49 18 1.63 25 1.75 10 0.199 0.465 0.698- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.222 0.406 0.516- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.579 0.555 0.389- 22 1.63 21 1.67 5 1.86 4 1.88 13 0.616 0.706 0.388- 24 1.66 23 1.69 4 1.86 6 1.87 14 0.573 0.430 0.249- 63 1.49 64 1.49 22 1.65 28 1.73 15 0.541 0.295 0.315- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.640 0.326 0.317- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.359 0.606 0.598- 33 0.98 7 1.66 18 0.291 0.547 0.515- 9 1.63 7 1.66 19 0.444 0.621 0.506- 40 0.97 8 1.69 20 0.444 0.638 0.324- 41 0.97 8 1.67 21 0.529 0.592 0.383- 54 0.95 12 1.67 22 0.579 0.490 0.322- 12 1.63 14 1.65 23 0.561 0.721 0.376- 61 0.97 13 1.69 24 0.644 0.755 0.318- 62 0.97 13 1.66 25 0.221 0.473 0.591- 9 1.75 10 1.75 11 1.76 26 0.216 0.427 0.405- 49 1.02 48 1.02 11 1.72 27 0.148 0.504 0.718- 51 1.02 50 1.02 10 1.73 28 0.585 0.352 0.292- 14 1.73 16 1.75 15 1.76 29 0.681 0.373 0.266- 69 1.02 70 1.02 16 1.72 30 0.518 0.252 0.228- 72 1.02 71 1.02 15 1.72 31 0.359 0.540 0.359- 1 1.10 32 0.354 0.624 0.395- 1 1.10 33 0.389 0.624 0.589- 17 0.98 34 0.356 0.425 0.508- 2 1.10 35 0.349 0.450 0.621- 2 1.10 36 0.401 0.462 0.567- 2 1.10 37 0.497 0.515 0.390- 3 1.08 38 0.453 0.482 0.330- 3 1.09 39 0.456 0.470 0.447- 3 1.09 40 0.475 0.636 0.512- 19 0.97 41 0.476 0.640 0.313- 20 0.97 42 0.239 0.596 0.637- 9 1.49 43 0.212 0.580 0.485- 9 1.49 44 0.192 0.392 0.713- 10 1.49 45 0.230 0.494 0.764- 10 1.49 46 0.265 0.369 0.522- 11 1.49 47 0.184 0.361 0.542- 11 1.49 48 0.243 0.442 0.369- 26 1.02 49 0.188 0.450 0.383- 26 1.02 50 0.147 0.554 0.733- 27 1.02 51 0.120 0.490 0.685- 27 1.02 52 0.655 0.599 0.370- 4 1.10 53 0.621 0.618 0.278- 4 1.10 54 0.531 0.640 0.379- 21 0.95 55 0.621 0.496 0.506- 5 1.10 56 0.563 0.487 0.524- 5 1.10 57 0.590 0.563 0.553- 5 1.10 58 0.629 0.776 0.523- 6 1.10 59 0.669 0.711 0.514- 6 1.10 60 0.615 0.692 0.553- 6 1.10 61 0.550 0.766 0.373- 23 0.97 62 0.661 0.791 0.343- 24 0.97 63 0.525 0.428 0.220- 14 1.49 64 0.602 0.446 0.171- 14 1.49 65 0.561 0.245 0.376- 15 1.49 66 0.505 0.333 0.358- 15 1.49 67 0.649 0.333 0.414- 16 1.49 68 0.643 0.255 0.289- 16 1.49 69 0.694 0.413 0.296- 29 1.02 70 0.684 0.376 0.198- 29 1.02 71 0.495 0.276 0.187- 30 1.02 72 0.535 0.217 0.194- 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) 0.369421550 0.575475210 0.411707200 0.365102570 0.463566710 0.557093670 0.462094720 0.505107610 0.392735260 0.621360780 0.617273420 0.351280200 0.589297120 0.522813670 0.503583110 0.633859140 0.722804340 0.504984080 0.346207460 0.548727810 0.522358770 0.431269140 0.585683480 0.407308270 0.240806020 0.551511270 0.556642420 0.198627240 0.465103210 0.698277860 0.221649740 0.405708060 0.515767150 0.578726890 0.554632950 0.388718180 0.615807350 0.705762740 0.387789330 0.572587520 0.429757300 0.248619250 0.541478990 0.295430510 0.315046180 0.639654730 0.326436460 0.316935520 0.359322670 0.605517450 0.598401160 0.291152640 0.546914820 0.515450450 0.444004690 0.621427520 0.506281900 0.444061070 0.637994960 0.324009810 0.529093290 0.592199750 0.383186400 0.579060630 0.490424450 0.321678890 0.560800360 0.720563770 0.376247860 0.643555790 0.755033110 0.317994080 0.221071730 0.473391950 0.590831290 0.215571860 0.427119380 0.405438770 0.148186320 0.504160280 0.718344520 0.585176060 0.351847470 0.291684660 0.680805190 0.372586670 0.265798740 0.517525070 0.252306130 0.228343620 0.359458540 0.539668850 0.359394410 0.353814980 0.623755490 0.394691140 0.389172590 0.623921440 0.588764840 0.356394400 0.424972450 0.507742360 0.349393640 0.449749680 0.620793680 0.401434680 0.462337720 0.567028160 0.497468780 0.514876570 0.389537180 0.452645190 0.481616830 0.329586510 0.456043340 0.470298620 0.447142200 0.474742100 0.635704990 0.512431660 0.475792480 0.640165960 0.312528260 0.239039940 0.595712000 0.636928700 0.211901490 0.579645560 0.485018590 0.191909800 0.392037380 0.712548570 0.230165270 0.494319710 0.764294580 0.264944210 0.369212560 0.521597400 0.184059750 0.361027020 0.542346770 0.242577100 0.441560750 0.369253320 0.187537980 0.450300460 0.383120800 0.147416530 0.553754630 0.733442990 0.120145640 0.490415870 0.684855180 0.654762800 0.598929630 0.370080310 0.620625550 0.618057680 0.277644580 0.530644380 0.639748360 0.378504080 0.621437690 0.496244000 0.506259480 0.563227460 0.487260950 0.523923640 0.590243940 0.563317280 0.553218890 0.628610750 0.775582870 0.523184220 0.669459720 0.711408320 0.514377480 0.614894950 0.692252040 0.552774060 0.550429430 0.766472590 0.373388070 0.661402360 0.790825120 0.343068720 0.525005230 0.427985810 0.219964680 0.601857710 0.445966100 0.171196380 0.561490520 0.244797610 0.376384870 0.504771670 0.333493460 0.358449680 0.648987820 0.332514790 0.414432470 0.643480340 0.255027190 0.288854190 0.693972140 0.413440180 0.296113440 0.683730640 0.375616920 0.198452860 0.495451530 0.275700130 0.187310080 0.535038940 0.216958250 0.194383550 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) 0.36942155 0.57547521 0.41170720 0.36510257 0.46356671 0.55709367 0.46209472 0.50510761 0.39273526 0.62136078 0.61727342 0.35128020 0.58929712 0.52281367 0.50358311 0.63385914 0.72280434 0.50498408 0.34620746 0.54872781 0.52235877 0.43126914 0.58568348 0.40730827 0.24080602 0.55151127 0.55664242 0.19862724 0.46510321 0.69827786 0.22164974 0.40570806 0.51576715 0.57872689 0.55463295 0.38871818 0.61580735 0.70576274 0.38778933 0.57258752 0.42975730 0.24861925 0.54147899 0.29543051 0.31504618 0.63965473 0.32643646 0.31693552 0.35932267 0.60551745 0.59840116 0.29115264 0.54691482 0.51545045 0.44400469 0.62142752 0.50628190 0.44406107 0.63799496 0.32400981 0.52909329 0.59219975 0.38318640 0.57906063 0.49042445 0.32167889 0.56080036 0.72056377 0.37624786 0.64355579 0.75503311 0.31799408 0.22107173 0.47339195 0.59083129 0.21557186 0.42711938 0.40543877 0.14818632 0.50416028 0.71834452 0.58517606 0.35184747 0.29168466 0.68080519 0.37258667 0.26579874 0.51752507 0.25230613 0.22834362 0.35945854 0.53966885 0.35939441 0.35381498 0.62375549 0.39469114 0.38917259 0.62392144 0.58876484 0.35639440 0.42497245 0.50774236 0.34939364 0.44974968 0.62079368 0.40143468 0.46233772 0.56702816 0.49746878 0.51487657 0.38953718 0.45264519 0.48161683 0.32958651 0.45604334 0.47029862 0.44714220 0.47474210 0.63570499 0.51243166 0.47579248 0.64016596 0.31252826 0.23903994 0.59571200 0.63692870 0.21190149 0.57964556 0.48501859 0.19190980 0.39203738 0.71254857 0.23016527 0.49431971 0.76429458 0.26494421 0.36921256 0.52159740 0.18405975 0.36102702 0.54234677 0.24257710 0.44156075 0.36925332 0.18753798 0.45030046 0.38312080 0.14741653 0.55375463 0.73344299 0.12014564 0.49041587 0.68485518 0.65476280 0.59892963 0.37008031 0.62062555 0.61805768 0.27764458 0.53064438 0.63974836 0.37850408 0.62143769 0.49624400 0.50625948 0.56322746 0.48726095 0.52392364 0.59024394 0.56331728 0.55321889 0.62861075 0.77558287 0.52318422 0.66945972 0.71140832 0.51437748 0.61489495 0.69225204 0.55277406 0.55042943 0.76647259 0.37338807 0.66140236 0.79082512 0.34306872 0.52500523 0.42798581 0.21996468 0.60185771 0.44596610 0.17119638 0.56149052 0.24479761 0.37638487 0.50477167 0.33349346 0.35844968 0.64898782 0.33251479 0.41443247 0.64348034 0.25502719 0.28885419 0.69397214 0.41344018 0.29611344 0.68373064 0.37561692 0.19845286 0.49545153 0.27570013 0.18731008 0.53503894 0.21695825 0.19438355 position of ions in cartesian coordinates (Angst): 11.08264650 11.50950420 6.17560800 10.95307710 9.27133420 8.35640505 13.86284160 10.10215220 5.89102890 18.64082340 12.34546840 5.26920300 17.67891360 10.45627340 7.55374665 19.01577420 14.45608680 7.57476120 10.38622380 10.97455620 7.83538155 12.93807420 11.71366960 6.10962405 7.22418060 11.03022540 8.34963630 5.95881720 9.30206420 10.47416790 6.64949220 8.11416120 7.73650725 17.36180670 11.09265900 5.83077270 18.47422050 14.11525480 5.81683995 17.17762560 8.59514600 3.72928875 16.24436970 5.90861020 4.72569270 19.18964190 6.52872920 4.75403280 10.77968010 12.11034900 8.97601740 8.73457920 10.93829640 7.73175675 13.32014070 12.42855040 7.59422850 13.32183210 12.75989920 4.86014715 15.87279870 11.84399500 5.74779600 17.37181890 9.80848900 4.82518335 16.82401080 14.41127540 5.64371790 19.30667370 15.10066220 4.76991120 6.63215190 9.46783900 8.86246935 6.46715580 8.54238760 6.08158155 4.44558960 10.08320560 10.77516780 17.55528180 7.03694940 4.37526990 20.42415570 7.45173340 3.98698110 15.52575210 5.04612260 3.42515430 10.78375620 10.79337700 5.39091615 10.61444940 12.47510980 5.92036710 11.67517770 12.47842880 8.83147260 10.69183200 8.49944900 7.61613540 10.48180920 8.99499360 9.31190520 12.04304040 9.24675440 8.50542240 14.92406340 10.29753140 5.84305770 13.57935570 9.63233660 4.94379765 13.68130020 9.40597240 6.70713300 14.24226300 12.71409980 7.68647490 14.27377440 12.80331920 4.68792390 7.17119820 11.91424000 9.55393050 6.35704470 11.59291120 7.27527885 5.75729400 7.84074760 10.68822855 6.90495810 9.88639420 11.46441870 7.94832630 7.38425120 7.82396100 5.52179250 7.22054040 8.13520155 7.27731300 8.83121500 5.53879980 5.62613940 9.00600920 5.74681200 4.42249590 11.07509260 11.00164485 3.60436920 9.80831740 10.27282770 19.64288400 11.97859260 5.55120465 18.61876650 12.36115360 4.16466870 15.91933140 12.79496720 5.67756120 18.64313070 9.92488000 7.59389220 16.89682380 9.74521900 7.85885460 17.70731820 11.26634560 8.29828335 18.85832250 15.51165740 7.84776330 20.08379160 14.22816640 7.71566220 18.44684850 13.84504080 8.29161090 16.51288290 15.32945180 5.60082105 19.84207080 15.81650240 5.14603080 15.75015690 8.55971620 3.29947020 18.05573130 8.91932200 2.56794570 16.84471560 4.89595220 5.64577305 15.14315010 6.66986920 5.37674520 19.46963460 6.65029580 6.21648705 19.30441020 5.10054380 4.33281285 20.81916420 8.26880360 4.44170160 20.51191920 7.51233840 2.97679290 14.86354590 5.51400260 2.80965120 16.05116820 4.33916500 2.91575325 -------------------------------------------------------------------------------------------------------- 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 1508461. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2390 Maximum index for augmentation-charges 4247 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 306 total energy-change (2. order) : 0.1631282E+04 (-0.4228904E+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 = 16534.02892966 -Hartree energ DENC = -22046.94040013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.54184010 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03365600 eigenvalues EBANDS = -926.23193639 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1631.28204142 eV energy without entropy = 1631.24838541 energy(sigma->0) = 1631.27082275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1326409E+04 (-0.1247045E+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 = 16534.02892966 -Hartree energ DENC = -22046.94040013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.54184010 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00204609 eigenvalues EBANDS = -2252.60981733 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 304.87255057 eV energy without entropy = 304.87050448 energy(sigma->0) = 304.87186854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6566774E+03 (-0.6518491E+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 = 16534.02892966 -Hartree energ DENC = -22046.94040013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.54184010 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01411239 eigenvalues EBANDS = -2909.29927889 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -351.80484469 eV energy without entropy = -351.81895708 energy(sigma->0) = -351.80954882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8089854E+02 (-0.8054840E+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 = 16534.02892966 -Hartree energ DENC = -22046.94040013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.54184010 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03330347 eigenvalues EBANDS = -2990.21700620 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.70338093 eV energy without entropy = -432.73668440 energy(sigma->0) = -432.71448208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1909355E+01 (-0.1905622E+01) number of electron 184.0000022 magnetization augmentation part 8.2993067 magnetization Broyden mixing: rms(total) = 0.42645E+01 rms(broyden)= 0.42620E+01 rms(prec ) = 0.44243E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22046.94040013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.54184010 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03368624 eigenvalues EBANDS = -2992.12674359 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.61273554 eV energy without entropy = -434.64642178 energy(sigma->0) = -434.62396429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4598980E+02 (-0.1486634E+02) number of electron 184.0000016 magnetization augmentation part 6.4174386 magnetization Broyden mixing: rms(total) = 0.20811E+01 rms(broyden)= 0.20803E+01 rms(prec ) = 0.21190E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1544 1.1544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22471.81069028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.78110523 PAW double counting = 10128.69740729 -9983.21135775 entropy T*S EENTRO = 0.04450038 eigenvalues EBANDS = -2541.39453233 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.62293220 eV energy without entropy = -388.66743258 energy(sigma->0) = -388.63776566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3511689E+01 (-0.1255915E+01) number of electron 184.0000015 magnetization augmentation part 6.1212061 magnetization Broyden mixing: rms(total) = 0.10381E+01 rms(broyden)= 0.10378E+01 rms(prec ) = 0.10635E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 1.2897 1.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22613.37874090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.01909007 PAW double counting = 15059.81989344 -14915.08311820 entropy T*S EENTRO = 0.05126929 eigenvalues EBANDS = -2403.81027241 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.11124346 eV energy without entropy = -385.16251275 energy(sigma->0) = -385.12833323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1410803E+01 (-0.3126371E+00) number of electron 184.0000016 magnetization augmentation part 6.2165843 magnetization Broyden mixing: rms(total) = 0.42903E+00 rms(broyden)= 0.42897E+00 rms(prec ) = 0.44772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 2.2648 1.0720 1.0720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22684.69117659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.96971388 PAW double counting = 17270.04514908 -17125.52824701 entropy T*S EENTRO = 0.01615290 eigenvalues EBANDS = -2334.78266757 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70044005 eV energy without entropy = -383.71659295 energy(sigma->0) = -383.70582435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5709000E+00 (-0.6838392E-01) number of electron 184.0000015 magnetization augmentation part 6.1865335 magnetization Broyden mixing: rms(total) = 0.97113E-01 rms(broyden)= 0.97041E-01 rms(prec ) = 0.11715E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3813 2.2841 1.0117 1.0117 1.2178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22766.56304272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12756737 PAW double counting = 18945.31424771 -18801.10623712 entropy T*S EENTRO = 0.02302167 eigenvalues EBANDS = -2256.19573219 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12954002 eV energy without entropy = -383.15256169 energy(sigma->0) = -383.13721391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.6085528E-01 (-0.1310860E-01) number of electron 184.0000015 magnetization augmentation part 6.1758301 magnetization Broyden mixing: rms(total) = 0.69308E-01 rms(broyden)= 0.69270E-01 rms(prec ) = 0.85768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 2.2512 1.3999 1.0567 1.0567 0.8812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22788.33379661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70207673 PAW double counting = 19021.37192798 -18877.11926464 entropy T*S EENTRO = 0.02712578 eigenvalues EBANDS = -2234.98738924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06868474 eV energy without entropy = -383.09581052 energy(sigma->0) = -383.07772666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2566722E-01 (-0.2798844E-02) number of electron 184.0000015 magnetization augmentation part 6.1743707 magnetization Broyden mixing: rms(total) = 0.45654E-01 rms(broyden)= 0.45636E-01 rms(prec ) = 0.62131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3867 2.1904 2.1904 1.1168 1.1168 0.8530 0.8530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22802.66803460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94909590 PAW double counting = 19016.28665446 -18871.97509865 entropy T*S EENTRO = 0.02607877 eigenvalues EBANDS = -2220.93234865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04301752 eV energy without entropy = -383.06909629 energy(sigma->0) = -383.05171044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.2154624E-01 (-0.4525618E-02) number of electron 184.0000015 magnetization augmentation part 6.1746031 magnetization Broyden mixing: rms(total) = 0.44879E-01 rms(broyden)= 0.44739E-01 rms(prec ) = 0.56145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2967 2.2601 2.2601 1.1113 1.1113 0.9562 0.9562 0.4217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22823.41480684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29271519 PAW double counting = 18993.30386842 -18848.93060435 entropy T*S EENTRO = 0.02480650 eigenvalues EBANDS = -2200.56808545 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02147128 eV energy without entropy = -383.04627777 energy(sigma->0) = -383.02974011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.4438737E-02 (-0.3936508E-02) number of electron 184.0000015 magnetization augmentation part 6.1716603 magnetization Broyden mixing: rms(total) = 0.22836E-01 rms(broyden)= 0.22653E-01 rms(prec ) = 0.34673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 2.8186 2.6256 1.0693 1.0693 0.9448 0.9712 0.9712 0.3596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22830.38128721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41382841 PAW double counting = 18992.51137859 -18848.13178770 entropy T*S EENTRO = 0.02603762 eigenvalues EBANDS = -2193.72583751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01703254 eV energy without entropy = -383.04307016 energy(sigma->0) = -383.02571175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1861023E-02 (-0.8982790E-03) number of electron 184.0000015 magnetization augmentation part 6.1703243 magnetization Broyden mixing: rms(total) = 0.14687E-01 rms(broyden)= 0.14680E-01 rms(prec ) = 0.22914E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3738 3.0935 2.4888 1.2263 1.2263 1.0439 1.0439 0.9428 0.9428 0.3564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22846.74398829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65029856 PAW double counting = 18969.91415868 -18825.50111590 entropy T*S EENTRO = 0.02526090 eigenvalues EBANDS = -2177.63042073 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01517152 eV energy without entropy = -383.04043242 energy(sigma->0) = -383.02359182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1027384E-01 (-0.7681620E-03) number of electron 184.0000015 magnetization augmentation part 6.1674522 magnetization Broyden mixing: rms(total) = 0.11814E-01 rms(broyden)= 0.11805E-01 rms(prec ) = 0.17259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4234 3.7039 2.4746 1.6636 1.3895 0.9692 0.9692 0.9479 0.9479 0.8102 0.3583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22856.02588928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74683638 PAW double counting = 18963.94039401 -18819.52747408 entropy T*S EENTRO = 0.02508031 eigenvalues EBANDS = -2168.45502795 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02544536 eV energy without entropy = -383.05052567 energy(sigma->0) = -383.03380546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1137011E-01 (-0.3823456E-03) number of electron 184.0000015 magnetization augmentation part 6.1680482 magnetization Broyden mixing: rms(total) = 0.72955E-02 rms(broyden)= 0.72666E-02 rms(prec ) = 0.10330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5583 4.8249 2.4344 2.4344 1.1870 1.1870 1.0352 1.0352 0.9033 0.9033 0.8378 0.3589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22865.23658944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79700589 PAW double counting = 18941.26672385 -18796.84287832 entropy T*S EENTRO = 0.02559586 eigenvalues EBANDS = -2159.31730855 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03681546 eV energy without entropy = -383.06241132 energy(sigma->0) = -383.04534742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1010134E-01 (-0.3162746E-03) number of electron 184.0000015 magnetization augmentation part 6.1680208 magnetization Broyden mixing: rms(total) = 0.67174E-02 rms(broyden)= 0.67127E-02 rms(prec ) = 0.80741E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5358 5.2857 2.4836 2.4836 1.1498 1.1498 1.0588 1.0588 0.9987 0.8577 0.8577 0.6869 0.3586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22870.83854574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82731445 PAW double counting = 18937.62189276 -18793.19648282 entropy T*S EENTRO = 0.02559245 eigenvalues EBANDS = -2153.75732316 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04691680 eV energy without entropy = -383.07250926 energy(sigma->0) = -383.05544762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5042793E-02 (-0.6428129E-04) number of electron 184.0000015 magnetization augmentation part 6.1678508 magnetization Broyden mixing: rms(total) = 0.47657E-02 rms(broyden)= 0.47629E-02 rms(prec ) = 0.58407E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5744 5.5368 2.5655 2.5655 1.2545 1.2545 0.9814 0.9814 1.1065 1.1065 0.9305 0.9129 0.9129 0.3587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22872.01599750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82442391 PAW double counting = 18938.98173024 -18794.55586273 entropy T*S EENTRO = 0.02545162 eigenvalues EBANDS = -2152.58234038 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05195960 eV energy without entropy = -383.07741122 energy(sigma->0) = -383.06044347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6398414E-02 (-0.4294630E-04) number of electron 184.0000015 magnetization augmentation part 6.1675693 magnetization Broyden mixing: rms(total) = 0.24160E-02 rms(broyden)= 0.24115E-02 rms(prec ) = 0.33376E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6526 6.6082 2.9820 2.3464 1.7889 1.2818 1.2818 1.0172 1.0172 0.9296 0.9296 0.8933 0.8933 0.8079 0.3587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22873.08956467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82111594 PAW double counting = 18945.97351321 -18801.54729142 entropy T*S EENTRO = 0.02535618 eigenvalues EBANDS = -2151.51212249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05835801 eV energy without entropy = -383.08371419 energy(sigma->0) = -383.06681007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5487852E-02 (-0.3198606E-04) number of electron 184.0000015 magnetization augmentation part 6.1675508 magnetization Broyden mixing: rms(total) = 0.25408E-02 rms(broyden)= 0.25377E-02 rms(prec ) = 0.29754E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6834 6.8981 3.2738 2.2415 2.2415 1.1056 1.1056 1.1682 1.1682 0.9658 0.9658 1.0150 1.0150 0.8638 0.8638 0.3587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22873.78503787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80904016 PAW double counting = 18948.08994633 -18803.66235348 entropy T*S EENTRO = 0.02527027 eigenvalues EBANDS = -2150.81134654 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06384586 eV energy without entropy = -383.08911613 energy(sigma->0) = -383.07226929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2438730E-02 (-0.1668043E-04) number of electron 184.0000015 magnetization augmentation part 6.1674573 magnetization Broyden mixing: rms(total) = 0.12164E-02 rms(broyden)= 0.12153E-02 rms(prec ) = 0.15812E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7315 7.4366 3.7439 2.2849 2.2849 1.1225 1.1225 1.2708 1.2708 0.9420 0.9420 1.0855 1.0855 0.9689 0.9689 0.8156 0.3587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22873.94828052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80431474 PAW double counting = 18947.97231063 -18803.54462325 entropy T*S EENTRO = 0.02531222 eigenvalues EBANDS = -2150.64595367 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06628459 eV energy without entropy = -383.09159682 energy(sigma->0) = -383.07472200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1735742E-02 (-0.8733425E-05) number of electron 184.0000015 magnetization augmentation part 6.1674434 magnetization Broyden mixing: rms(total) = 0.84332E-03 rms(broyden)= 0.84199E-03 rms(prec ) = 0.10570E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7418 7.6509 3.9877 2.4305 2.4305 1.4526 1.4526 1.1051 1.1051 1.0601 1.0601 0.9428 0.9428 1.0328 0.8922 0.8922 0.8133 0.3587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22874.02159432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79967992 PAW double counting = 18947.57016950 -18803.14249184 entropy T*S EENTRO = 0.02531893 eigenvalues EBANDS = -2150.56973778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06802034 eV energy without entropy = -383.09333927 energy(sigma->0) = -383.07645998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.7588311E-03 (-0.2473018E-05) number of electron 184.0000015 magnetization augmentation part 6.1674896 magnetization Broyden mixing: rms(total) = 0.53372E-03 rms(broyden)= 0.53342E-03 rms(prec ) = 0.69741E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8007 8.0454 4.5992 2.5838 2.5838 1.1965 1.1965 1.5059 1.5059 1.0628 1.0628 0.9500 0.9500 1.1640 0.9732 0.9732 0.8502 0.8502 0.3587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22874.06038026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79890852 PAW double counting = 18947.51003436 -18803.08210140 entropy T*S EENTRO = 0.02530883 eigenvalues EBANDS = -2150.53118447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06877917 eV energy without entropy = -383.09408799 energy(sigma->0) = -383.07721544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.6021981E-03 (-0.3150030E-05) number of electron 184.0000015 magnetization augmentation part 6.1674711 magnetization Broyden mixing: rms(total) = 0.33087E-03 rms(broyden)= 0.33055E-03 rms(prec ) = 0.42463E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8185 8.2318 5.0683 2.7490 2.5352 1.8341 1.1824 1.1824 1.4366 1.4366 0.3587 0.9493 0.9493 1.0489 1.0489 0.9486 0.9486 0.9118 0.9118 0.8192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22874.08599826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79837598 PAW double counting = 18947.39167617 -18802.96382945 entropy T*S EENTRO = 0.02530054 eigenvalues EBANDS = -2150.50554161 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06938136 eV energy without entropy = -383.09468191 energy(sigma->0) = -383.07781488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2059032E-03 (-0.5828558E-06) number of electron 184.0000015 magnetization augmentation part 6.1674416 magnetization Broyden mixing: rms(total) = 0.25620E-03 rms(broyden)= 0.25603E-03 rms(prec ) = 0.31563E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8379 8.4256 5.3855 3.0709 2.4717 1.7990 1.7990 1.2159 1.2159 0.3587 1.2311 1.2311 1.0588 1.0588 0.9518 0.9518 0.9789 0.9789 0.9356 0.8190 0.8190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22874.10278915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79882479 PAW double counting = 18947.15370661 -18802.72599589 entropy T*S EENTRO = 0.02530356 eigenvalues EBANDS = -2150.48927243 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06958727 eV energy without entropy = -383.09489083 energy(sigma->0) = -383.07802179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1267314E-03 (-0.5397365E-06) number of electron 184.0000015 magnetization augmentation part 6.1674440 magnetization Broyden mixing: rms(total) = 0.15005E-03 rms(broyden)= 0.14991E-03 rms(prec ) = 0.19010E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8523 8.5155 5.6858 3.1745 2.4876 1.9740 1.9740 1.2164 1.2164 0.3587 1.2955 1.2955 1.0497 1.0497 0.9605 0.9605 1.0185 1.0185 1.0423 0.8878 0.8878 0.8286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22874.09887353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79868006 PAW double counting = 18946.88952799 -18802.46176825 entropy T*S EENTRO = 0.02530088 eigenvalues EBANDS = -2150.49321642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06971400 eV energy without entropy = -383.09501488 energy(sigma->0) = -383.07814763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6372913E-04 (-0.2010946E-06) number of electron 184.0000015 magnetization augmentation part 6.1674495 magnetization Broyden mixing: rms(total) = 0.96606E-04 rms(broyden)= 0.96358E-04 rms(prec ) = 0.12217E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9119 8.6896 6.2059 3.7532 2.5859 2.4828 1.7599 1.7599 1.2324 1.2324 0.3587 1.1169 1.1169 0.9498 0.9498 1.1086 1.1086 1.1546 0.9767 0.9767 0.8585 0.8585 0.8256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22874.09908057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79867982 PAW double counting = 18946.96345263 -18802.53569362 entropy T*S EENTRO = 0.02529511 eigenvalues EBANDS = -2150.49306635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06977773 eV energy without entropy = -383.09507284 energy(sigma->0) = -383.07820943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.4070155E-04 (-0.1942639E-06) number of electron 184.0000015 magnetization augmentation part 6.1674414 magnetization Broyden mixing: rms(total) = 0.71927E-04 rms(broyden)= 0.71889E-04 rms(prec ) = 0.82801E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9301 8.8104 6.4978 4.1172 2.6867 2.5201 1.9164 1.2267 1.2267 1.4435 1.4435 1.3031 1.3031 0.3587 1.0728 1.0728 0.9567 0.9567 0.9772 0.9772 0.9168 0.9168 0.8459 0.8459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22874.10263565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79888173 PAW double counting = 18947.00842876 -18802.58072852 entropy T*S EENTRO = 0.02529431 eigenvalues EBANDS = -2150.48969430 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06981843 eV energy without entropy = -383.09511274 energy(sigma->0) = -383.07824987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1290359E-04 (-0.7569066E-07) number of electron 184.0000015 magnetization augmentation part 6.1674394 magnetization Broyden mixing: rms(total) = 0.56791E-04 rms(broyden)= 0.56750E-04 rms(prec ) = 0.63029E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9390 8.8530 6.9070 4.4591 2.7923 2.5247 2.1426 1.2312 1.2312 1.4443 1.4443 0.3587 1.1767 1.1767 1.2218 1.1232 1.1232 0.9502 0.9502 0.9717 0.9717 0.9489 0.8548 0.8548 0.8228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22874.10274896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79886871 PAW double counting = 18947.02453700 -18802.59682364 entropy T*S EENTRO = 0.02529483 eigenvalues EBANDS = -2150.48959454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06983133 eV energy without entropy = -383.09512616 energy(sigma->0) = -383.07826294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.5432063E-05 (-0.3241632E-07) number of electron 184.0000015 magnetization augmentation part 6.1674394 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16534.02892966 -Hartree energ DENC = -22874.09968425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79878099 PAW double counting = 18947.01521590 -18802.58748109 entropy T*S EENTRO = 0.02529525 eigenvalues EBANDS = -2150.49259881 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06983677 eV energy without entropy = -383.09513202 energy(sigma->0) = -383.07826852 -------------------------------------------------------------------------------------------------------- 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 -57.1806 2 -57.1985 3 -56.9841 4 -58.0665 5 -57.9914 6 -58.3894 7 -92.8402 8 -92.9163 9 -92.9854 10 -92.7687 11 -92.7396 12 -93.7390 13 -93.9751 14 -93.5518 15 -93.1967 16 -93.2843 17 -79.1621 18 -79.5894 19 -79.8792 20 -79.5342 21 -80.2961 22 -80.2887 23 -80.9212 24 -80.6518 25 -71.8768 26 -72.1062 27 -72.2551 28 -72.3564 29 -72.7861 30 -72.6309 31 -41.2700 32 -41.2008 33 -43.2596 34 -41.0077 35 -40.9776 36 -41.0371 37 -41.0877 38 -41.0043 39 -41.0456 40 -44.2674 41 -43.9992 42 -39.7655 43 -39.6734 44 -39.8115 45 -39.7986 46 -39.7161 47 -39.7590 48 -42.8341 49 -42.8563 50 -42.9553 51 -42.9774 52 -42.1642 53 -42.1083 54 -44.6841 55 -41.7835 56 -41.7260 57 -41.8277 58 -42.1982 59 -42.1676 60 -42.1548 61 -45.2061 62 -45.0585 63 -40.2942 64 -40.2543 65 -40.2431 66 -40.2035 67 -40.2153 68 -40.2190 69 -43.5199 70 -43.4840 71 -43.3082 72 -43.3323 E-fermi : -5.1086 XC(G=0): -1.0243 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.4675 2.00000 2 -25.0602 2.00000 3 -24.8424 2.00000 4 -24.3919 2.00000 5 -24.2514 2.00000 6 -23.8997 2.00000 7 -23.8054 2.00000 8 -23.3673 2.00000 9 -20.9659 2.00000 10 -20.7541 2.00000 11 -20.4336 2.00000 12 -20.2592 2.00000 13 -19.9960 2.00000 14 -19.4508 2.00000 15 -17.6934 2.00000 16 -17.2256 2.00000 17 -16.8272 2.00000 18 -16.7201 2.00000 19 -16.2348 2.00000 20 -15.9254 2.00000 21 -14.3365 2.00000 22 -13.8527 2.00000 23 -13.3939 2.00000 24 -13.2118 2.00000 25 -13.1059 2.00000 26 -12.8667 2.00000 27 -12.7057 2.00000 28 -12.6867 2.00000 29 -12.3600 2.00000 30 -12.0832 2.00000 31 -11.9218 2.00000 32 -11.7523 2.00000 33 -11.7366 2.00000 34 -11.4355 2.00000 35 -11.3412 2.00000 36 -11.2530 2.00000 37 -11.1038 2.00000 38 -10.6801 2.00000 39 -10.5907 2.00000 40 -10.3299 2.00000 41 -10.3157 2.00000 42 -10.1765 2.00000 43 -10.0208 2.00000 44 -9.8771 2.00000 45 -9.8572 2.00000 46 -9.7046 2.00000 47 -9.6261 2.00000 48 -9.6001 2.00000 49 -9.5361 2.00000 50 -9.4683 2.00000 51 -9.3154 2.00000 52 -9.2717 2.00000 53 -9.1106 2.00000 54 -9.0675 2.00000 55 -8.9508 2.00000 56 -8.9394 2.00000 57 -8.8897 2.00000 58 -8.8388 2.00000 59 -8.6850 2.00000 60 -8.6006 2.00000 61 -8.4852 2.00000 62 -8.4461 2.00000 63 -8.3881 2.00000 64 -8.3727 2.00000 65 -8.3247 2.00000 66 -8.1349 2.00000 67 -7.9505 2.00000 68 -7.9302 2.00000 69 -7.7676 2.00000 70 -7.6892 2.00000 71 -7.6386 2.00000 72 -7.5726 2.00000 73 -7.4249 2.00000 74 -7.3697 2.00000 75 -7.3090 2.00000 76 -7.2816 2.00000 77 -7.1933 2.00000 78 -7.1039 2.00000 79 -7.0854 2.00000 80 -6.8887 2.00000 81 -6.6596 2.00000 82 -6.5527 2.00000 83 -6.4917 2.00000 84 -6.4723 2.00000 85 -6.4324 2.00000 86 -6.1822 2.00000 87 -6.0002 2.00000 88 -5.9203 2.00000 89 -5.7467 2.00006 90 -5.6808 2.00040 91 -5.3224 2.06178 92 -5.2540 1.93776 93 -1.1522 -0.00000 94 -0.7032 -0.00000 95 -0.4694 -0.00000 96 -0.4376 -0.00000 97 -0.2814 -0.00000 98 -0.2240 -0.00000 99 -0.0852 -0.00000 100 0.0378 -0.00000 101 0.0621 -0.00000 102 0.0856 -0.00000 103 0.1368 -0.00000 104 0.2472 0.00000 105 0.3047 0.00000 106 0.3422 0.00000 107 0.3880 0.00000 108 0.4614 0.00000 109 0.5070 0.00000 110 0.5305 0.00000 111 0.5553 0.00000 112 0.6170 0.00000 113 0.6329 0.00000 114 0.6986 0.00000 115 0.7035 0.00000 116 0.7337 0.00000 117 0.7685 0.00000 118 0.8125 0.00000 119 0.8475 0.00000 120 0.8747 0.00000 121 0.8900 0.00000 122 0.9100 0.00000 123 0.9510 0.00000 124 0.9672 0.00000 125 0.9740 0.00000 126 1.0219 0.00000 127 1.0416 0.00000 128 1.0684 0.00000 129 1.1011 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 10.155 13.503 0.001 -0.003 -0.001 -0.002 0.009 0.005 13.503 17.954 0.001 -0.004 -0.002 -0.003 0.012 0.006 0.001 0.001 -4.295 -0.002 0.001 8.405 0.004 -0.002 -0.003 -0.004 -0.002 -4.291 -0.002 0.004 8.397 0.003 -0.001 -0.002 0.001 -0.002 -4.289 -0.002 0.003 8.394 -0.002 -0.003 8.405 0.004 -0.002 -18.581 -0.008 0.004 0.009 0.012 0.004 8.397 0.003 -0.008 -18.565 -0.006 0.005 0.006 -0.002 0.003 8.394 0.004 -0.006 -18.560 total augmentation occupancy for first ion, spin component: 1 7.243 -3.066 0.055 -0.174 -0.116 0.008 -0.027 -0.018 -3.066 1.323 -0.040 0.139 0.086 -0.004 0.015 0.010 0.055 -0.040 1.593 -0.001 -0.002 0.139 0.005 -0.003 -0.174 0.139 -0.001 1.595 -0.005 0.005 0.129 0.003 -0.116 0.086 -0.002 -0.005 1.593 -0.003 0.003 0.125 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001 -0.018 0.010 -0.003 0.003 0.125 -0.000 0.001 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 4599.07034 5887.43521 6047.51110 1543.35975 990.66697 -2203.63623 Hartree 6329.78175 7955.63869 8588.67465 1283.02846 818.98104 -2022.48770 E(xc) -723.42921 -724.25600 -725.55017 0.76954 0.38575 -0.19300 Local -12862.85995-15818.63432-16672.39043 -2799.95789 -1783.03221 4231.09965 n-local -66.32607 -63.40602 -67.07242 0.21821 0.57819 0.60896 augment 8.24728 9.69349 13.55186 -1.35790 -1.07135 -0.16626 Kinetic 2695.12995 2732.58469 2791.31047 -23.49439 -26.62560 -5.13646 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.6231741 -8.1815075 -11.2021965 2.5657779 -0.1172095 0.0889563 in kB -1.3570752 -1.4564695 -1.9942117 0.4567590 -0.0208656 0.0158360 external PRESSURE = -1.6025855 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 ----------------------------------------------------------------------------------------------- 0.121E+03 -.341E+02 0.113E+03 -.119E+03 0.335E+02 -.110E+03 -.144E+01 0.605E+00 -.300E+01 -.752E-05 0.244E-05 0.322E-04 0.355E+01 0.154E+03 -.775E+02 -.465E+01 -.152E+03 0.767E+02 0.112E+01 -.287E+01 0.888E+00 0.724E-05 0.445E-07 0.125E-04 0.520E+02 0.138E+03 0.267E+02 -.524E+02 -.136E+03 -.262E+02 -.185E+00 -.303E+01 -.479E+00 -.380E-04 0.667E-05 -.649E-05 -.193E+03 -.183E+02 0.560E+02 0.190E+03 0.185E+02 -.538E+02 0.310E+01 -.267E+00 -.219E+01 -.206E-05 -.342E-05 -.237E-04 -.116E+03 0.598E+02 -.178E+03 0.115E+03 -.590E+02 0.176E+03 0.767E+00 -.839E+00 0.266E+01 0.366E-04 -.171E-04 -.276E-06 -.132E+03 -.976E+02 -.138E+03 0.131E+03 0.970E+02 0.136E+03 0.902E+00 0.650E+00 0.266E+01 0.997E-06 -.290E-04 -.104E-04 0.385E+02 0.255E+02 -.196E+01 -.349E+02 -.267E+02 0.180E+01 -.377E+01 0.120E+01 0.154E+00 -.112E-03 -.155E-04 -.204E-04 0.872E+02 0.797E+01 0.467E+02 -.876E+02 -.115E+02 -.478E+02 0.452E+00 0.348E+01 0.101E+01 -.299E-04 -.197E-04 -.362E-04 0.176E+03 -.140E+03 -.230E+02 -.178E+03 0.142E+03 0.239E+02 0.218E+01 -.216E+01 -.838E+00 0.118E-03 -.253E-04 -.270E-04 0.633E+02 0.706E+02 -.138E+03 -.629E+02 -.715E+02 0.140E+03 -.422E+00 0.926E+00 -.222E+01 0.513E-04 0.516E-04 -.109E-03 0.916E+02 0.179E+03 0.989E+00 -.915E+02 -.181E+03 -.204E+01 -.933E-01 0.207E+01 0.105E+01 0.444E-04 0.114E-03 0.156E-03 -.141E+03 0.151E+01 -.465E+02 0.143E+03 0.500E-01 0.492E+02 -.215E+01 -.135E+01 -.272E+01 0.240E-04 -.290E-04 -.685E-04 -.139E+03 -.787E+02 -.320E+02 0.141E+03 0.771E+02 0.342E+02 -.227E+01 0.157E+01 -.225E+01 0.130E-04 -.443E-04 -.398E-04 -.134E+02 0.449E+02 0.190E+03 0.121E+02 -.464E+02 -.193E+03 0.133E+01 0.160E+01 0.362E+01 0.459E-05 0.562E-04 0.592E-05 0.361E+02 0.137E+03 -.688E+02 -.379E+02 -.138E+03 0.706E+02 0.188E+01 0.123E+01 -.163E+01 -.175E-04 -.126E-04 0.510E-04 -.144E+03 0.157E+03 -.507E+02 0.145E+03 -.158E+03 0.517E+02 -.161E+01 0.106E+01 -.997E+00 -.279E-05 -.536E-05 0.395E-04 0.943E+02 -.204E+03 -.279E+03 -.121E+03 0.211E+03 0.306E+03 0.267E+02 -.732E+01 -.266E+02 0.233E-04 -.400E-04 -.332E-04 0.174E+03 -.664E+02 0.654E+02 -.175E+03 0.644E+02 -.797E+02 0.949E+00 0.207E+01 0.142E+02 0.328E-04 0.348E-04 -.506E-05 0.134E+02 -.183E+03 -.238E+03 -.432E+02 0.183E+03 0.258E+03 0.297E+02 -.634E+00 -.198E+02 -.153E-04 -.847E-05 -.949E-07 0.154E+03 -.239E+03 0.271E+03 -.186E+03 0.256E+03 -.286E+03 0.315E+02 -.168E+02 0.158E+02 -.314E-04 0.494E-05 -.891E-04 0.197E+02 -.511E+02 0.205E+02 -.469E+02 0.263E+02 -.190E+02 0.280E+02 0.243E+02 -.146E+01 0.920E-04 0.429E-04 -.750E-04 -.136E+03 0.771E+02 0.102E+03 0.140E+03 -.795E+02 -.101E+03 -.398E+01 0.230E+01 -.114E+01 0.295E-04 -.176E-04 -.563E-04 0.679E+02 -.255E+03 0.350E+02 -.820E+02 0.225E+03 -.371E+02 0.141E+02 0.302E+02 0.212E+01 0.438E-04 0.387E-04 -.555E-04 -.232E+03 -.212E+03 0.191E+03 0.226E+03 0.200E+03 -.226E+03 0.609E+01 0.113E+02 0.358E+02 -.351E-04 -.100E-03 -.125E-03 0.134E+03 0.513E+02 -.534E+02 -.133E+03 -.522E+02 0.537E+02 -.433E+00 0.952E+00 -.309E+00 0.375E-04 0.627E-04 -.234E-04 0.147E+03 0.102E+03 0.161E+03 -.148E+03 -.117E+03 -.160E+03 0.125E+01 0.146E+02 -.161E+01 0.345E-04 0.150E-03 0.137E-03 0.196E+03 -.208E+02 -.108E+03 -.192E+03 0.119E+02 0.119E+03 -.415E+01 0.897E+01 -.111E+02 0.759E-04 0.335E-04 -.158E-03 -.645E+02 0.136E+03 0.331E+02 0.646E+02 -.137E+03 -.335E+02 -.202E+00 0.823E+00 0.405E+00 -.377E-05 -.384E-05 0.192E-04 -.254E+03 0.624E+02 0.564E+02 0.257E+03 -.739E+02 -.512E+02 -.337E+01 0.114E+02 -.517E+01 -.535E-04 0.744E-05 0.415E-04 0.750E+02 0.178E+03 0.784E+02 -.809E+02 -.182E+03 -.654E+02 0.586E+01 0.464E+01 -.131E+02 0.180E-04 0.167E-04 0.184E-05 0.423E+02 0.357E+02 0.706E+02 -.438E+02 -.391E+02 -.744E+02 0.146E+01 0.338E+01 0.377E+01 0.655E-05 0.470E-05 0.351E-05 0.546E+02 -.718E+02 0.390E+02 -.569E+02 0.765E+02 -.403E+02 0.227E+01 -.463E+01 0.127E+01 0.365E-05 -.744E-05 0.787E-05 -.581E+02 -.644E+02 -.353E+02 0.655E+02 0.675E+02 0.343E+02 -.737E+01 -.317E+01 0.103E+01 0.146E-04 0.163E-05 -.186E-05 0.160E+02 0.757E+02 0.282E+02 -.173E+02 -.795E+02 -.317E+02 0.127E+01 0.380E+01 0.357E+01 0.120E-04 -.381E-05 0.723E-05 0.204E+02 0.452E+02 -.706E+02 -.227E+02 -.466E+02 0.753E+02 0.229E+01 0.138E+01 -.467E+01 0.112E-04 -.257E-05 0.451E-05 -.486E+02 0.374E+02 -.338E+02 0.539E+02 -.375E+02 0.346E+02 -.531E+01 0.155E+00 -.765E+00 0.698E-05 -.120E-04 0.131E-04 -.258E+02 0.313E+02 0.128E+01 0.313E+02 -.304E+02 -.156E+01 -.566E+01 -.119E+01 0.303E+00 -.723E-05 -.434E-05 -.576E-05 0.304E+02 0.502E+02 0.653E+02 -.319E+02 -.528E+02 -.702E+02 0.133E+01 0.233E+01 0.470E+01 -.631E-05 0.195E-05 -.668E-05 0.110E+02 0.682E+02 -.441E+02 -.121E+02 -.721E+02 0.484E+02 0.851E+00 0.355E+01 -.413E+01 -.395E-05 -.689E-05 0.357E-05 -.781E+02 -.555E+02 -.510E+02 0.860E+02 0.579E+02 0.520E+02 -.784E+01 -.251E+01 -.968E+00 0.203E-04 0.799E-05 0.814E-05 -.584E+02 -.413E+02 0.611E+02 0.666E+02 0.417E+02 -.630E+02 -.813E+01 -.484E+00 0.167E+01 0.618E-06 -.255E-05 -.166E-04 0.270E+02 -.497E+02 -.382E+02 -.271E+02 0.516E+02 0.407E+02 0.635E-01 -.185E+01 -.246E+01 0.908E-05 -.733E-05 -.143E-04 0.548E+02 -.403E+02 0.319E+02 -.566E+02 0.415E+02 -.341E+02 0.179E+01 -.117E+01 0.224E+01 0.123E-04 -.181E-05 0.129E-04 0.233E+02 0.527E+02 -.278E+02 -.237E+02 -.557E+02 0.283E+02 0.426E+00 0.303E+01 -.487E+00 0.215E-04 0.187E-04 -.195E-04 -.630E+01 -.654E+01 -.516E+02 0.829E+01 0.775E+01 0.537E+02 -.198E+01 -.120E+01 -.208E+01 0.151E-04 0.472E-05 -.214E-04 -.112E+02 0.554E+02 -.213E+01 0.139E+02 -.569E+02 0.231E+01 -.267E+01 0.152E+01 -.191E+00 0.203E-04 0.140E-04 0.202E-04 0.487E+02 0.504E+02 -.468E+01 -.510E+02 -.523E+02 0.549E+01 0.230E+01 0.187E+01 -.801E+00 0.180E-04 0.345E-04 0.174E-04 -.298E+02 -.280E+01 0.688E+02 0.355E+02 0.475E+01 -.726E+02 -.574E+01 -.195E+01 0.388E+01 0.489E-04 0.374E-04 -.387E-05 0.891E+02 -.223E+02 0.492E+02 -.951E+02 0.255E+02 -.516E+02 0.597E+01 -.319E+01 0.241E+01 -.294E-04 0.465E-04 0.106E-04 0.341E+02 -.795E+02 -.322E+02 -.343E+02 0.864E+02 0.339E+02 0.164E+00 -.698E+01 -.171E+01 0.152E-04 -.144E-04 -.331E-04 0.938E+02 0.172E+02 0.231E+02 -.997E+02 -.192E+02 -.266E+02 0.596E+01 0.199E+01 0.346E+01 0.271E-04 0.184E-04 -.176E-04 -.997E+02 0.156E+02 -.723E+01 0.105E+03 -.173E+02 0.851E+01 -.479E+01 0.177E+01 -.130E+01 0.430E-05 -.203E-05 0.105E-05 -.389E+02 -.843E+01 0.840E+02 0.388E+02 0.847E+01 -.893E+02 0.539E-01 -.461E-01 0.529E+01 -.443E-05 0.195E-05 -.209E-04 0.432E+01 -.962E+02 0.116E+02 -.357E+01 0.106E+03 -.122E+02 -.233E+00 -.876E+01 0.625E+00 0.262E-05 -.990E-05 -.126E-04 -.790E+02 0.388E+02 -.388E+02 0.836E+02 -.414E+02 0.391E+02 -.467E+01 0.262E+01 -.245E+00 0.271E-04 -.172E-04 0.806E-05 0.161E+02 0.531E+02 -.576E+02 -.200E+02 -.566E+02 0.591E+02 0.383E+01 0.351E+01 -.153E+01 -.114E-04 -.282E-04 0.195E-04 -.265E+02 -.286E+02 -.781E+02 0.266E+02 0.325E+02 0.818E+02 -.133E+00 -.389E+01 -.368E+01 0.744E-05 0.703E-05 0.215E-04 -.165E+02 -.773E+02 -.412E+02 0.158E+02 0.824E+02 0.426E+02 0.758E+00 -.512E+01 -.140E+01 -.927E-05 0.408E-05 0.825E-05 -.876E+02 -.608E+01 -.331E+02 0.929E+02 0.497E+01 0.339E+02 -.521E+01 0.111E+01 -.751E+00 0.136E-04 -.186E-04 0.413E-05 -.114E+01 0.608E+01 -.712E+02 -.162E+01 -.905E+01 0.748E+02 0.277E+01 0.296E+01 -.356E+01 -.668E-05 -.148E-04 0.148E-04 0.376E+02 -.126E+03 0.873E+01 -.405E+02 0.133E+03 -.916E+01 0.287E+01 -.779E+01 0.427E+00 -.211E-05 0.716E-05 -.464E-05 -.830E+02 -.965E+02 -.177E+02 0.876E+02 0.103E+03 0.207E+02 -.466E+01 -.619E+01 -.297E+01 -.129E-04 -.244E-04 -.792E-05 0.356E+02 0.108E+02 0.465E+02 -.386E+02 -.109E+02 -.474E+02 0.298E+01 0.254E-01 0.903E+00 0.278E-05 0.432E-05 -.582E-05 -.322E+02 -.422E+01 0.644E+02 0.340E+02 0.489E+01 -.668E+02 -.181E+01 -.675E+00 0.241E+01 -.345E-05 0.101E-04 -.392E-05 -.125E+02 0.539E+02 -.350E+02 0.136E+02 -.560E+02 0.369E+02 -.117E+01 0.210E+01 -.192E+01 -.391E-05 0.827E-05 0.179E-04 0.351E+02 0.190E+02 -.233E+02 -.374E+02 -.174E+02 0.247E+02 0.232E+01 -.158E+01 -.139E+01 -.966E-06 -.124E-04 0.115E-04 -.376E+02 0.244E+02 -.495E+02 0.382E+02 -.241E+02 0.525E+02 -.574E+00 -.220E+00 -.301E+01 -.363E-06 -.388E-05 0.164E-04 -.324E+02 0.598E+02 0.873E+01 0.327E+02 -.627E+02 -.958E+01 -.275E+00 0.294E+01 0.844E+00 -.127E-04 0.139E-04 0.735E-05 -.756E+02 -.482E+02 -.251E+02 0.785E+02 0.540E+02 0.284E+02 -.289E+01 -.578E+01 -.328E+01 -.497E-06 0.309E-05 0.109E-04 -.476E+02 0.603E+01 0.875E+02 0.483E+02 -.565E+01 -.948E+02 -.684E+00 -.377E+00 0.720E+01 -.775E-05 0.465E-05 -.296E-05 0.600E+02 -.489E+01 0.611E+02 -.648E+02 0.813E+01 -.653E+02 0.476E+01 -.325E+01 0.429E+01 -.248E-05 0.698E-05 -.848E-05 -.310E+02 0.777E+02 0.506E+02 0.346E+02 -.828E+02 -.542E+02 -.365E+01 0.507E+01 0.355E+01 0.810E-05 -.234E-05 -.147E-04 ----------------------------------------------------------------------------------------------- -.103E+03 -.638E+02 0.577E+01 0.178E-12 0.995E-13 0.497E-13 0.103E+03 0.637E+02 -.579E+01 0.542E-03 0.316E-03 -.438E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08265 11.50950 6.17561 0.088148 -0.032310 -0.018327 10.95308 9.27133 8.35641 0.015412 -0.039359 0.004041 13.86284 10.10215 5.89103 -0.603699 -0.238235 -0.033771 18.64082 12.34547 5.26920 0.153191 -0.000775 0.000999 17.67891 10.45627 7.55375 0.026771 -0.019004 0.031312 19.01577 14.45609 7.57476 0.011702 -0.000997 0.011239 10.38622 10.97456 7.83538 -0.130178 0.017402 -0.001216 12.93807 11.71367 6.10962 0.031335 -0.005500 -0.048687 7.22418 11.03023 8.34964 -0.094444 -0.095382 0.047214 5.95882 9.30206 10.47417 -0.034244 0.050572 -0.052566 6.64949 8.11416 7.73651 -0.028255 0.067406 -0.005959 17.36181 11.09266 5.83077 0.244432 0.209188 0.042544 18.47422 14.11525 5.81684 -0.088182 -0.003950 0.010351 17.17763 8.59515 3.72929 0.011732 0.141222 0.026880 16.24437 5.90861 4.72569 0.047704 0.068252 0.137000 19.18964 6.52873 4.75403 0.086476 -0.000953 0.003262 10.77968 12.11035 8.97602 -0.008694 -0.016256 0.002867 8.73458 10.93830 7.73176 0.150260 0.035169 -0.029449 13.32014 12.42855 7.59423 -0.132604 -0.023120 -0.073788 13.32183 12.75990 4.86015 -0.418115 -0.008030 0.197349 15.87280 11.84399 5.74780 0.728895 -0.547197 0.084606 17.37182 9.80849 4.82518 -0.020022 -0.131653 -0.136864 16.82401 14.41128 5.64372 0.052344 0.045997 0.012899 19.30667 15.10066 4.76991 0.025072 0.032752 -0.006176 6.63215 9.46784 8.86247 0.024880 0.025456 0.000259 6.46716 8.54239 6.08158 0.021911 -0.020323 -0.019377 4.44559 10.08321 10.77517 0.014694 -0.009416 0.032235 17.55528 7.03695 4.37527 -0.067262 -0.060235 -0.001824 20.42416 7.45173 3.98698 -0.051977 -0.022839 0.019076 15.52575 5.04612 3.42515 -0.000900 -0.006649 -0.102991 10.78376 10.79338 5.39092 0.002542 0.004156 0.014200 10.61445 12.47511 5.92037 -0.007100 0.028681 -0.003783 11.67518 12.47843 8.83147 0.025973 0.006350 -0.006404 10.69183 8.49945 7.61614 -0.000687 0.012351 0.004601 10.48181 8.99499 9.31191 -0.011409 0.002015 0.001186 12.04304 9.24675 8.50542 0.002531 -0.001533 -0.002494 14.92406 10.29753 5.84306 -0.219354 -0.291846 0.024017 13.57936 9.63234 4.94380 -0.188532 -0.203498 -0.123080 13.68130 9.40597 6.70713 -0.255011 -0.335897 0.228577 14.24226 12.71410 7.68647 0.064366 -0.049286 0.047538 14.27377 12.80332 4.68792 0.042900 -0.144375 -0.222887 7.17120 11.91424 9.55393 0.010182 0.013105 -0.004006 6.35704 11.59291 7.27528 0.005652 0.013759 -0.006327 5.75729 7.84075 10.68823 0.009679 -0.009171 0.005267 6.90496 9.88639 11.46442 0.004926 0.001788 0.013541 7.94833 7.38425 7.82396 0.006181 -0.013251 -0.009991 5.52179 7.22054 8.13520 0.003715 0.002599 0.001276 7.27731 8.83122 5.53880 -0.017034 0.004249 0.014594 5.62614 9.00601 5.74681 0.009046 0.005446 0.005890 4.42250 11.07509 11.00164 0.005261 -0.013383 -0.007936 3.60437 9.80832 10.27283 0.009047 -0.000603 -0.000751 19.64288 11.97859 5.55120 0.026470 0.024256 -0.023058 18.61877 12.36115 4.16467 -0.003109 -0.002718 -0.008807 15.91933 12.79497 5.67756 0.523963 1.525379 -0.029906 18.64313 9.92488 7.59389 -0.019176 0.008799 0.013324 16.89682 9.74522 7.85885 -0.017848 0.007530 -0.004793 17.70732 11.26635 8.29828 -0.007977 0.004453 -0.007275 18.85832 15.51166 7.84776 -0.001412 -0.003543 -0.001823 20.08379 14.22817 7.71566 -0.007204 -0.000219 0.000654 18.44685 13.84504 8.29161 -0.000671 -0.000100 -0.001094 16.51288 15.32945 5.60082 0.001235 0.006132 -0.001938 19.84207 15.81650 5.14603 -0.014560 -0.016403 -0.016293 15.75016 8.55972 3.29947 -0.019182 -0.007238 -0.002574 18.05573 8.91932 2.56795 -0.006422 -0.001636 0.016792 16.84472 4.89595 5.64577 -0.008476 0.004730 -0.019506 15.14315 6.66987 5.37675 -0.007331 0.006527 -0.009102 19.46963 6.65030 6.21649 -0.008586 0.006459 -0.000868 19.30441 5.10054 4.33281 -0.000442 0.001778 -0.005457 20.81916 8.26880 4.44170 0.019927 0.017822 0.010282 20.51192 7.51234 2.97679 0.003991 0.002502 -0.024858 14.86355 5.51400 2.80965 -0.005303 -0.018628 0.011648 16.05117 4.33916 2.91575 -0.007146 -0.008771 -0.001514 ----------------------------------------------------------------------------------- total drift: 0.010432 -0.010837 -0.022808 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0698367657 eV energy without entropy= -383.0951320156 energy(sigma->0) = -383.07826852 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.493 0.013 2.177 2 0.672 1.504 0.017 2.194 3 0.677 1.525 0.018 2.220 4 0.671 1.496 0.013 2.180 5 0.672 1.506 0.017 2.195 6 0.671 1.505 0.017 2.193 7 0.667 0.956 0.331 1.954 8 0.674 0.951 0.306 1.931 9 0.673 0.965 0.276 1.914 10 0.678 0.981 0.236 1.896 11 0.679 0.980 0.237 1.896 12 0.665 0.962 0.338 1.965 13 0.672 0.958 0.316 1.946 14 0.672 0.964 0.276 1.911 15 0.679 0.983 0.236 1.898 16 0.679 0.979 0.239 1.897 17 1.245 2.946 0.011 4.201 18 1.233 2.980 0.004 4.217 19 1.244 2.943 0.010 4.198 20 1.247 2.940 0.011 4.198 21 1.249 2.975 0.011 4.234 22 1.230 2.990 0.004 4.224 23 1.241 2.954 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.975 2.189 0.006 3.170 26 0.961 2.242 0.014 3.216 27 0.964 2.232 0.014 3.210 28 0.974 2.197 0.006 3.177 29 0.960 2.243 0.014 3.216 30 0.964 2.236 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.150 0.006 0.000 0.156 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 0.166 0.003 0.000 0.168 38 0.163 0.002 0.000 0.165 39 0.165 0.002 0.000 0.167 40 0.155 0.006 0.000 0.162 41 0.156 0.006 0.000 0.162 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.156 0.007 0.000 0.164 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.154 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.12 55.83 3.03 91.98 total amount of memory used by VASP MPI-rank0 1508461. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 310.739 User time (sec): 305.497 System time (sec): 5.242 Elapsed time (sec): 310.847 Maximum memory used (kb): 2825808. Average memory used (kb): N/A Minor page faults: 239117 Major page faults: 0 Voluntary context switches: 3759