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 00:32:38 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 0.202 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.296 0.512 0.335- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.120 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.349- 54 0.98 12 1.65 22 0.638 0.498 0.483- 14 1.64 12 1.65 23 0.651 0.713 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73 27 0.459 0.557 0.347- 51 1.02 50 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72 30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.425 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.504- 11 1.49 48 0.302 0.479 0.539- 26 1.02 49 0.349 0.492 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.495- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.580- 5 1.10 56 0.539 0.542 0.476- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.522- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.510- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.561 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.354 0.680- 29 1.02 71 0.643 0.267 0.304- 30 1.02 72 0.628 0.218 0.389- 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) 0.202491440 0.529204190 0.305651760 0.254481710 0.399030200 0.256819010 0.124271500 0.457969500 0.206922140 0.657676520 0.636646800 0.507016480 0.561076890 0.578929130 0.508186570 0.607745060 0.773747330 0.506893500 0.256421520 0.492207700 0.263850160 0.155809490 0.537671840 0.224645970 0.347910920 0.541415530 0.339867720 0.437100940 0.476920580 0.340704650 0.362283080 0.424286790 0.464293920 0.618185200 0.572813730 0.459120830 0.655318770 0.723277770 0.462137500 0.648519680 0.420195650 0.455516110 0.583599690 0.318789620 0.385112580 0.578507030 0.364671780 0.580067150 0.269040340 0.525342060 0.166065580 0.296440900 0.512408940 0.334757060 0.180323290 0.563449140 0.130362460 0.120486790 0.598812760 0.251620140 0.615952100 0.581067340 0.349451100 0.637926060 0.498072240 0.483433290 0.651099710 0.712509570 0.351666510 0.702901070 0.764689360 0.477815420 0.382669360 0.478517010 0.381530780 0.333134130 0.462077210 0.549707440 0.459067900 0.556631860 0.346915740 0.603164960 0.367999590 0.473616640 0.613691870 0.383424340 0.667075560 0.618645110 0.256107370 0.347809080 0.190896780 0.500570080 0.364122000 0.210356150 0.580027550 0.329820480 0.243506050 0.545427600 0.135280080 0.249324440 0.376030780 0.322643550 0.286194160 0.379981120 0.230064200 0.227704640 0.381919640 0.212145350 0.097753300 0.464162470 0.156865490 0.108737510 0.440224140 0.269110920 0.146678940 0.418165140 0.183307360 0.161826100 0.586599850 0.087195970 0.092088150 0.586457100 0.277668900 0.364290420 0.561374730 0.250043950 0.346770210 0.600221860 0.400928890 0.461082820 0.424514630 0.393251730 0.439190130 0.459616070 0.243930580 0.330789610 0.375135930 0.424060060 0.401736910 0.390034480 0.503617940 0.301519110 0.478577120 0.538801570 0.349127890 0.492493360 0.593725550 0.481925920 0.571600950 0.300894340 0.464925190 0.578826220 0.406783280 0.653564290 0.638182530 0.580096400 0.691749290 0.617882460 0.494569680 0.628220650 0.623440680 0.327619570 0.561223430 0.568987450 0.580334480 0.539001280 0.541995460 0.476396100 0.546645100 0.628880280 0.497327470 0.606985930 0.824180450 0.477488470 0.609799120 0.779263620 0.579843900 0.575679670 0.749584700 0.491699980 0.659068840 0.749932540 0.313721450 0.703289390 0.799697470 0.522456960 0.660047090 0.415114370 0.358752050 0.687702900 0.399779250 0.510319550 0.541838170 0.286790650 0.417957220 0.575449410 0.361634600 0.305510610 0.541290860 0.414051000 0.586302860 0.561305130 0.295224020 0.591797990 0.620284910 0.432039750 0.681979980 0.640728340 0.354347970 0.680171000 0.643251390 0.267151440 0.303532910 0.628185210 0.218294500 0.389034470 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) 0.20249144 0.52920419 0.30565176 0.25448171 0.39903020 0.25681901 0.12427150 0.45796950 0.20692214 0.65767652 0.63664680 0.50701648 0.56107689 0.57892913 0.50818657 0.60774506 0.77374733 0.50689350 0.25642152 0.49220770 0.26385016 0.15580949 0.53767184 0.22464597 0.34791092 0.54141553 0.33986772 0.43710094 0.47692058 0.34070465 0.36228308 0.42428679 0.46429392 0.61818520 0.57281373 0.45912083 0.65531877 0.72327777 0.46213750 0.64851968 0.42019565 0.45551611 0.58359969 0.31878962 0.38511258 0.57850703 0.36467178 0.58006715 0.26904034 0.52534206 0.16606558 0.29644090 0.51240894 0.33475706 0.18032329 0.56344914 0.13036246 0.12048679 0.59881276 0.25162014 0.61595210 0.58106734 0.34945110 0.63792606 0.49807224 0.48343329 0.65109971 0.71250957 0.35166651 0.70290107 0.76468936 0.47781542 0.38266936 0.47851701 0.38153078 0.33313413 0.46207721 0.54970744 0.45906790 0.55663186 0.34691574 0.60316496 0.36799959 0.47361664 0.61369187 0.38342434 0.66707556 0.61864511 0.25610737 0.34780908 0.19089678 0.50057008 0.36412200 0.21035615 0.58002755 0.32982048 0.24350605 0.54542760 0.13528008 0.24932444 0.37603078 0.32264355 0.28619416 0.37998112 0.23006420 0.22770464 0.38191964 0.21214535 0.09775330 0.46416247 0.15686549 0.10873751 0.44022414 0.26911092 0.14667894 0.41816514 0.18330736 0.16182610 0.58659985 0.08719597 0.09208815 0.58645710 0.27766890 0.36429042 0.56137473 0.25004395 0.34677021 0.60022186 0.40092889 0.46108282 0.42451463 0.39325173 0.43919013 0.45961607 0.24393058 0.33078961 0.37513593 0.42406006 0.40173691 0.39003448 0.50361794 0.30151911 0.47857712 0.53880157 0.34912789 0.49249336 0.59372555 0.48192592 0.57160095 0.30089434 0.46492519 0.57882622 0.40678328 0.65356429 0.63818253 0.58009640 0.69174929 0.61788246 0.49456968 0.62822065 0.62344068 0.32761957 0.56122343 0.56898745 0.58033448 0.53900128 0.54199546 0.47639610 0.54664510 0.62888028 0.49732747 0.60698593 0.82418045 0.47748847 0.60979912 0.77926362 0.57984390 0.57567967 0.74958470 0.49169998 0.65906884 0.74993254 0.31372145 0.70328939 0.79969747 0.52245696 0.66004709 0.41511437 0.35875205 0.68770290 0.39977925 0.51031955 0.54183817 0.28679065 0.41795722 0.57544941 0.36163460 0.30551061 0.54129086 0.41405100 0.58630286 0.56130513 0.29522402 0.59179799 0.62028491 0.43203975 0.68197998 0.64072834 0.35434797 0.68017100 0.64325139 0.26715144 0.30353291 0.62818521 0.21829450 0.38903447 position of ions in cartesian coordinates (Angst): 6.07474320 10.58408380 4.58477640 7.63445130 7.98060400 3.85228515 3.72814500 9.15939000 3.10383210 19.73029560 12.73293600 7.60524720 16.83230670 11.57858260 7.62279855 18.23235180 15.47494660 7.60340250 7.69264560 9.84415400 3.95775240 4.67428470 10.75343680 3.36968955 10.43732760 10.82831060 5.09801580 13.11302820 9.53841160 5.11056975 10.86849240 8.48573580 6.96440880 18.54555600 11.45627460 6.88681245 19.65956310 14.46555540 6.93206250 19.45559040 8.40391300 6.83274165 17.50799070 6.37579240 5.77668870 17.35521090 7.29343560 8.70100725 8.07121020 10.50684120 2.49098370 8.89322700 10.24817880 5.02135590 5.40969870 11.26898280 1.95543690 3.61460370 11.97625520 3.77430210 18.47856300 11.62134680 5.24176650 19.13778180 9.96144480 7.25149935 19.53299130 14.25019140 5.27499765 21.08703210 15.29378720 7.16723130 11.48008080 9.57034020 5.72296170 9.99402390 9.24154420 8.24561160 13.77203700 11.13263720 5.20373610 18.09494880 7.35999180 7.10424960 18.41075610 7.66848680 10.00613340 18.55935330 5.12214740 5.21713620 5.72690340 10.01140160 5.46183000 6.31068450 11.60055100 4.94730720 7.30518150 10.90855200 2.02920120 7.47973320 7.52061560 4.83965325 8.58582480 7.59962240 3.45096300 6.83113920 7.63839280 3.18218025 2.93259900 9.28324940 2.35298235 3.26212530 8.80448280 4.03666380 4.40036820 8.36330280 2.74961040 4.85478300 11.73199700 1.30793955 2.76264450 11.72914200 4.16503350 10.92871260 11.22749460 3.75065925 10.40310630 12.00443720 6.01393335 13.83248460 8.49029260 5.89877595 13.17570390 9.19232140 3.65895870 9.92368830 7.50271860 6.36090090 12.05210730 7.80068960 7.55426910 9.04557330 9.57154240 8.08202355 10.47383670 9.84986720 8.90588325 14.45777760 11.43201900 4.51341510 13.94775570 11.57652440 6.10174920 19.60692870 12.76365060 8.70144600 20.75247870 12.35764920 7.41854520 18.84661950 12.46881360 4.91429355 16.83670290 11.37974900 8.70501720 16.17003840 10.83990920 7.14594150 16.39935300 12.57760560 7.45991205 18.20957790 16.48360900 7.16232705 18.29397360 15.58527240 8.69765850 17.27039010 14.99169400 7.37549970 19.77206520 14.99865080 4.70582175 21.09868170 15.99394940 7.83685440 19.80141270 8.30228740 5.38128075 20.63108700 7.99558500 7.65479325 16.25514510 5.73581300 6.26935830 17.26348230 7.23269200 4.58265915 16.23872580 8.28102000 8.79454290 16.83915390 5.90448040 8.87696985 18.60854730 8.64079500 10.22969970 19.22185020 7.08695940 10.20256500 19.29754170 5.34302880 4.55299365 18.84555630 4.36589000 5.83551705 -------------------------------------------------------------------------------------------------------- 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 562999. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7967. 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 2376 Maximum index for augmentation-charges 1420 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1447272E+04 (-0.4419404E+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 = 13801.67314557 -Hartree energ DENC = -19320.27198237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72788303 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02409485 eigenvalues EBANDS = -1103.73119624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.27189702 eV energy without entropy = 1447.24780217 energy(sigma->0) = 1447.26386541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223095E+04 (-0.1145930E+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 = 13801.67314557 -Hartree energ DENC = -19320.27198237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72788303 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03583399 eigenvalues EBANDS = -2326.83810070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.17673170 eV energy without entropy = 224.14089771 energy(sigma->0) = 224.16478704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872676E+03 (-0.5838334E+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 = 13801.67314557 -Hartree energ DENC = -19320.27198237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72788303 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03466588 eigenvalues EBANDS = -2914.10454122 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.09087693 eV energy without entropy = -363.12554281 energy(sigma->0) = -363.10243222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7043215E+02 (-0.7015634E+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 = 13801.67314557 -Hartree energ DENC = -19320.27198237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72788303 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03917255 eigenvalues EBANDS = -2984.54120124 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.52303027 eV energy without entropy = -433.56220283 energy(sigma->0) = -433.53608779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572151E+01 (-0.1569656E+01) number of electron 184.0000061 magnetization augmentation part 8.2865228 magnetization Broyden mixing: rms(total) = 0.42612E+01 rms(broyden)= 0.42588E+01 rms(prec ) = 0.44214E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -19320.27198237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72788303 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03940329 eigenvalues EBANDS = -2986.11358262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09518092 eV energy without entropy = -435.13458421 energy(sigma->0) = -435.10831535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599196E+02 (-0.1480746E+02) number of electron 184.0000046 magnetization augmentation part 6.3925447 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -19749.13458701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04400988 PAW double counting = 10122.23692780 -9976.74628398 entropy T*S EENTRO = 0.04798895 eigenvalues EBANDS = -2531.46612657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10321978 eV energy without entropy = -389.15120873 energy(sigma->0) = -389.11921609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3475042E+01 (-0.1349011E+01) number of electron 184.0000043 magnetization augmentation part 6.0998751 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2884 1.2884 1.2884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -19891.98682448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.26627031 PAW double counting = 15016.83253340 -14872.06274485 entropy T*S EENTRO = 0.02854185 eigenvalues EBANDS = -2392.62080554 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62817815 eV energy without entropy = -385.65672000 energy(sigma->0) = -385.63769210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1477585E+01 (-0.2092131E+00) number of electron 184.0000044 magnetization augmentation part 6.1967020 magnetization Broyden mixing: rms(total) = 0.43214E+00 rms(broyden)= 0.43206E+00 rms(prec ) = 0.45172E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4752 2.2748 1.0754 1.0754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -19965.13747371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.25684147 PAW double counting = 17233.92525441 -17089.36535394 entropy T*S EENTRO = 0.04090291 eigenvalues EBANDS = -2321.78561521 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15059291 eV energy without entropy = -384.19149582 energy(sigma->0) = -384.16422721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5435506E+00 (-0.1672868E+00) number of electron 184.0000044 magnetization augmentation part 6.1676458 magnetization Broyden mixing: rms(total) = 0.13782E+00 rms(broyden)= 0.13766E+00 rms(prec ) = 0.15668E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3066 2.2894 1.0832 0.9269 0.9269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20048.04444190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46824794 PAW double counting = 18919.75357077 -18775.50329749 entropy T*S EENTRO = 0.02560998 eigenvalues EBANDS = -2242.22158274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60704227 eV energy without entropy = -383.63265225 energy(sigma->0) = -383.61557893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6289121E-01 (-0.3723240E-01) number of electron 184.0000044 magnetization augmentation part 6.1600255 magnetization Broyden mixing: rms(total) = 0.10403E+00 rms(broyden)= 0.10384E+00 rms(prec ) = 0.12080E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1891 2.3093 1.0974 1.0216 0.7587 0.7587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20064.12431308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.88048264 PAW double counting = 18977.04656325 -18832.76492405 entropy T*S EENTRO = 0.03143390 eigenvalues EBANDS = -2226.52824489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54415106 eV energy without entropy = -383.57558497 energy(sigma->0) = -383.55462903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2979867E-01 (-0.1955986E-01) number of electron 184.0000044 magnetization augmentation part 6.1554745 magnetization Broyden mixing: rms(total) = 0.95410E-01 rms(broyden)= 0.95229E-01 rms(prec ) = 0.11286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1796 2.2486 1.3255 1.0986 1.0986 0.9140 0.3924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20073.27322874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09189396 PAW double counting = 19002.13799601 -18857.83230546 entropy T*S EENTRO = 0.04151383 eigenvalues EBANDS = -2217.59507315 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51435240 eV energy without entropy = -383.55586623 energy(sigma->0) = -383.52819034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2067678E-01 (-0.2430677E-01) number of electron 184.0000044 magnetization augmentation part 6.1588765 magnetization Broyden mixing: rms(total) = 0.88245E-01 rms(broyden)= 0.87984E-01 rms(prec ) = 0.10156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1319 2.0585 1.8940 1.0630 1.0630 0.7523 0.7523 0.3402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20088.11572459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32079871 PAW double counting = 18984.90053373 -18840.53645544 entropy T*S EENTRO = 0.04435299 eigenvalues EBANDS = -2203.02203217 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49367561 eV energy without entropy = -383.53802861 energy(sigma->0) = -383.50845994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1466680E-01 (-0.1739651E-01) number of electron 184.0000044 magnetization augmentation part 6.1540843 magnetization Broyden mixing: rms(total) = 0.74540E-01 rms(broyden)= 0.74263E-01 rms(prec ) = 0.87499E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1095 2.1341 2.1341 1.0906 1.0906 0.7894 0.7894 0.4239 0.4239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20098.14625063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50548636 PAW double counting = 18975.30683865 -18830.91904460 entropy T*S EENTRO = 0.04591375 eigenvalues EBANDS = -2193.18680350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47900881 eV energy without entropy = -383.52492256 energy(sigma->0) = -383.49431339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1401609E-01 (-0.6406828E-02) number of electron 184.0000044 magnetization augmentation part 6.1528012 magnetization Broyden mixing: rms(total) = 0.42612E-01 rms(broyden)= 0.42425E-01 rms(prec ) = 0.52823E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2041 2.5757 2.5757 1.0956 1.0956 0.9381 0.9381 0.8398 0.3891 0.3891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20109.68822229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69854177 PAW double counting = 18969.55910433 -18825.14587594 entropy T*S EENTRO = 0.04411527 eigenvalues EBANDS = -2181.84750701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46499272 eV energy without entropy = -383.50910799 energy(sigma->0) = -383.47969781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2556563E-02 (-0.2061087E-02) number of electron 184.0000044 magnetization augmentation part 6.1502234 magnetization Broyden mixing: rms(total) = 0.32838E-01 rms(broyden)= 0.32687E-01 rms(prec ) = 0.39814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2083 2.9076 2.6164 1.1292 1.1292 1.0678 0.9251 0.9251 0.5565 0.4131 0.4131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20127.10874227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95232179 PAW double counting = 18948.11392460 -18803.66551376 entropy T*S EENTRO = 0.04504987 eigenvalues EBANDS = -2164.71432755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46243616 eV energy without entropy = -383.50748603 energy(sigma->0) = -383.47745278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4432979E-02 (-0.1303499E-02) number of electron 184.0000044 magnetization augmentation part 6.1493484 magnetization Broyden mixing: rms(total) = 0.20307E-01 rms(broyden)= 0.20246E-01 rms(prec ) = 0.25861E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2189 3.3602 2.5246 1.1550 1.1550 0.9739 0.9739 0.9869 0.7342 0.7342 0.4049 0.4049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20135.15956522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04409971 PAW double counting = 18933.87265790 -18789.41652833 entropy T*S EENTRO = 0.04641597 eigenvalues EBANDS = -2156.76880032 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46686913 eV energy without entropy = -383.51328510 energy(sigma->0) = -383.48234112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6801404E-02 (-0.2639639E-03) number of electron 184.0000044 magnetization augmentation part 6.1486535 magnetization Broyden mixing: rms(total) = 0.16481E-01 rms(broyden)= 0.16443E-01 rms(prec ) = 0.20581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2468 3.6464 2.5057 1.0260 1.0260 1.3521 1.1950 1.1950 0.8187 0.8187 0.5510 0.4132 0.4132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20141.69330135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09734656 PAW double counting = 18920.59187351 -18776.12931663 entropy T*S EENTRO = 0.04836899 eigenvalues EBANDS = -2150.30349278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47367054 eV energy without entropy = -383.52203953 energy(sigma->0) = -383.48979354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.9739274E-02 (-0.3433971E-03) number of electron 184.0000044 magnetization augmentation part 6.1475439 magnetization Broyden mixing: rms(total) = 0.14522E-01 rms(broyden)= 0.14476E-01 rms(prec ) = 0.17423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2305 3.7411 2.5253 1.4010 1.4010 1.0493 1.0493 0.9905 0.9905 0.7363 0.7363 0.5540 0.4109 0.4109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20148.03140626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13841320 PAW double counting = 18913.38083941 -18768.91827622 entropy T*S EENTRO = 0.05089582 eigenvalues EBANDS = -2144.01872692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48340981 eV energy without entropy = -383.53430564 energy(sigma->0) = -383.50037509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5735861E-02 (-0.2972571E-03) number of electron 184.0000044 magnetization augmentation part 6.1483591 magnetization Broyden mixing: rms(total) = 0.10765E-01 rms(broyden)= 0.10741E-01 rms(prec ) = 0.12536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2556 4.0360 2.5587 1.9343 1.3927 1.0539 1.0539 1.0155 1.0155 0.8177 0.8177 0.4118 0.4118 0.5295 0.5295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20150.37390971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13945444 PAW double counting = 18911.71315218 -18767.24932508 entropy T*S EENTRO = 0.05001724 eigenvalues EBANDS = -2141.68338591 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48914567 eV energy without entropy = -383.53916291 energy(sigma->0) = -383.50581809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5375865E-02 (-0.1034891E-03) number of electron 184.0000044 magnetization augmentation part 6.1482969 magnetization Broyden mixing: rms(total) = 0.15558E-01 rms(broyden)= 0.15546E-01 rms(prec ) = 0.16858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2733 4.6126 2.5245 2.0539 0.9540 0.9540 1.1974 1.0273 1.0273 0.8523 0.8523 0.8425 0.8425 0.5349 0.4116 0.4116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20152.99637109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14954737 PAW double counting = 18912.13329511 -18767.66888868 entropy T*S EENTRO = 0.04945769 eigenvalues EBANDS = -2139.07641311 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49452154 eV energy without entropy = -383.54397923 energy(sigma->0) = -383.51100744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) :-0.8371716E-03 (-0.2842336E-03) number of electron 184.0000044 magnetization augmentation part 6.1484875 magnetization Broyden mixing: rms(total) = 0.14613E-01 rms(broyden)= 0.14586E-01 rms(prec ) = 0.16627E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2934 4.8761 2.6179 2.2657 1.2020 1.2020 1.2965 1.0986 1.0986 0.8140 0.8140 0.6932 0.6932 0.5994 0.5994 0.4114 0.4114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20154.41102764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16125954 PAW double counting = 18909.00517837 -18764.53895392 entropy T*S EENTRO = 0.05076902 eigenvalues EBANDS = -2137.67743523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49535871 eV energy without entropy = -383.54612773 energy(sigma->0) = -383.51228172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5917067E-02 (-0.8022452E-04) number of electron 184.0000044 magnetization augmentation part 6.1480106 magnetization Broyden mixing: rms(total) = 0.69322E-02 rms(broyden)= 0.69106E-02 rms(prec ) = 0.77958E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3554 5.8620 2.8558 2.4284 1.3221 1.2493 1.2493 1.0217 1.0217 0.9772 0.9772 0.7219 0.7219 0.6245 0.6245 0.4113 0.4113 0.5612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20155.91963507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16075573 PAW double counting = 18914.18694532 -18769.72177207 entropy T*S EENTRO = 0.05005552 eigenvalues EBANDS = -2136.17247637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50127578 eV energy without entropy = -383.55133129 energy(sigma->0) = -383.51796095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4035135E-02 (-0.4672129E-04) number of electron 184.0000044 magnetization augmentation part 6.1476677 magnetization Broyden mixing: rms(total) = 0.71081E-02 rms(broyden)= 0.70874E-02 rms(prec ) = 0.78874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3815 6.2075 3.0411 2.4056 1.2839 1.2839 1.4276 1.1238 1.1238 1.0715 1.0715 0.6536 0.6536 0.7243 0.7243 0.6432 0.6055 0.4114 0.4114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20157.13530462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16135545 PAW double counting = 18916.61961499 -18772.15395984 entropy T*S EENTRO = 0.04958733 eigenvalues EBANDS = -2134.96145539 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50531091 eV energy without entropy = -383.55489824 energy(sigma->0) = -383.52184002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2716261E-02 (-0.1544136E-04) number of electron 184.0000044 magnetization augmentation part 6.1478186 magnetization Broyden mixing: rms(total) = 0.25272E-02 rms(broyden)= 0.25183E-02 rms(prec ) = 0.29430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4484 6.8568 3.1567 2.2438 2.2438 1.4286 1.4286 1.1601 1.1601 0.9918 0.9918 0.9993 0.6691 0.6691 0.6912 0.6912 0.7340 0.5814 0.4114 0.4114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20157.59312268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15714775 PAW double counting = 18917.25057765 -18772.78398717 entropy T*S EENTRO = 0.04991691 eigenvalues EBANDS = -2134.50341079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50802717 eV energy without entropy = -383.55794408 energy(sigma->0) = -383.52466614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2835603E-02 (-0.3252000E-04) number of electron 184.0000044 magnetization augmentation part 6.1480643 magnetization Broyden mixing: rms(total) = 0.45326E-02 rms(broyden)= 0.45158E-02 rms(prec ) = 0.50066E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4599 7.0903 3.4576 2.4025 2.4025 1.3627 1.3627 1.0788 1.0788 1.1564 1.1564 0.6602 0.6602 0.8771 0.7993 0.7993 0.7264 0.7264 0.5778 0.4113 0.4113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20158.04442313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15317086 PAW double counting = 18918.29166337 -18773.82385001 entropy T*S EENTRO = 0.05020005 eigenvalues EBANDS = -2134.05247507 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51086278 eV energy without entropy = -383.56106282 energy(sigma->0) = -383.52759612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1064479E-02 (-0.6919377E-05) number of electron 184.0000044 magnetization augmentation part 6.1478500 magnetization Broyden mixing: rms(total) = 0.21949E-02 rms(broyden)= 0.21891E-02 rms(prec ) = 0.24006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4780 7.6070 3.6330 2.3868 2.3868 1.5265 1.2484 1.2484 1.2132 1.0664 1.0664 0.9919 0.9285 0.9285 0.6620 0.6620 0.7076 0.7076 0.4114 0.4114 0.6606 0.5828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20158.13740340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15144878 PAW double counting = 18918.86875181 -18774.40133513 entropy T*S EENTRO = 0.05011127 eigenvalues EBANDS = -2133.95835176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51192725 eV energy without entropy = -383.56203853 energy(sigma->0) = -383.52863101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6348318E-03 (-0.3407647E-05) number of electron 184.0000044 magnetization augmentation part 6.1477447 magnetization Broyden mixing: rms(total) = 0.10231E-02 rms(broyden)= 0.10184E-02 rms(prec ) = 0.11675E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4977 7.6462 4.1529 2.3747 2.3747 1.7042 1.3788 1.3788 1.0881 1.0881 1.1305 1.1305 0.9109 0.9109 0.6633 0.6633 0.7071 0.7071 0.7677 0.7677 0.4114 0.4114 0.5804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20158.26173216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15113192 PAW double counting = 18918.96970100 -18774.50243363 entropy T*S EENTRO = 0.05006436 eigenvalues EBANDS = -2133.83414473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51256209 eV energy without entropy = -383.56262644 energy(sigma->0) = -383.52925021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5384332E-03 (-0.2324362E-05) number of electron 184.0000044 magnetization augmentation part 6.1477336 magnetization Broyden mixing: rms(total) = 0.63338E-03 rms(broyden)= 0.62979E-03 rms(prec ) = 0.73639E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5204 7.9751 4.4304 2.3853 2.3853 2.0329 1.3677 1.3677 1.1346 1.1346 1.2400 0.6631 0.6631 0.9417 0.9417 1.0567 0.4114 0.4114 0.7164 0.7164 0.8324 0.8324 0.7482 0.5809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20158.29102375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15003282 PAW double counting = 18919.48033723 -18775.01339436 entropy T*S EENTRO = 0.04996776 eigenvalues EBANDS = -2133.80387137 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51310052 eV energy without entropy = -383.56306828 energy(sigma->0) = -383.52975644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2905767E-03 (-0.1196718E-05) number of electron 184.0000044 magnetization augmentation part 6.1477321 magnetization Broyden mixing: rms(total) = 0.78407E-03 rms(broyden)= 0.78289E-03 rms(prec ) = 0.86332E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5384 8.1840 4.8547 2.4108 2.4108 2.2250 1.3722 1.3722 1.3796 1.0687 1.0687 0.6634 0.6634 1.0347 1.0347 0.9056 0.9056 0.8919 0.8919 0.7155 0.7155 0.4114 0.4114 0.7502 0.5806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20158.34658698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14973479 PAW double counting = 18919.17651210 -18774.70961888 entropy T*S EENTRO = 0.04994085 eigenvalues EBANDS = -2133.74822414 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51339110 eV energy without entropy = -383.56333194 energy(sigma->0) = -383.53003805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1454999E-03 (-0.5033481E-06) number of electron 184.0000044 magnetization augmentation part 6.1477114 magnetization Broyden mixing: rms(total) = 0.52525E-03 rms(broyden)= 0.52386E-03 rms(prec ) = 0.58719E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5725 8.3531 5.0545 2.5725 2.5725 2.0944 2.0944 1.3287 1.3287 1.0624 1.0624 0.6633 0.6633 1.0899 1.0899 0.9359 0.9359 1.0194 1.0194 0.4114 0.4114 0.7104 0.7104 0.7735 0.7735 0.5807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20158.36782478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14977832 PAW double counting = 18919.07880635 -18774.61199642 entropy T*S EENTRO = 0.04997608 eigenvalues EBANDS = -2133.72712729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51353660 eV energy without entropy = -383.56351267 energy(sigma->0) = -383.53019529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9723640E-04 (-0.6515104E-06) number of electron 184.0000044 magnetization augmentation part 6.1477175 magnetization Broyden mixing: rms(total) = 0.46678E-03 rms(broyden)= 0.46581E-03 rms(prec ) = 0.50478E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5944 8.4100 5.7020 2.8812 2.5333 1.9548 1.9548 1.4758 1.4758 1.1472 1.1472 1.0868 1.0868 0.6633 0.6633 1.1267 0.8992 0.8992 0.9943 0.9943 0.4114 0.4114 0.7089 0.7089 0.7690 0.7690 0.5807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20158.37812201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14959882 PAW double counting = 18919.00335135 -18774.53646644 entropy T*S EENTRO = 0.05000341 eigenvalues EBANDS = -2133.71685014 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51363383 eV energy without entropy = -383.56363724 energy(sigma->0) = -383.53030164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6651064E-04 (-0.3386579E-06) number of electron 184.0000044 magnetization augmentation part 6.1477126 magnetization Broyden mixing: rms(total) = 0.25278E-03 rms(broyden)= 0.25169E-03 rms(prec ) = 0.27628E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5865 8.4683 5.7727 2.9434 2.5438 1.9974 1.9974 1.5795 1.5795 1.2731 1.2731 0.6633 0.6633 1.0005 1.0005 0.9723 0.9723 0.9875 0.9875 0.4114 0.4114 0.7082 0.7082 0.8561 0.8561 0.8145 0.8145 0.5806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20158.38557321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14956371 PAW double counting = 18918.88152102 -18774.41461546 entropy T*S EENTRO = 0.04997958 eigenvalues EBANDS = -2133.70942714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51370034 eV energy without entropy = -383.56367992 energy(sigma->0) = -383.53036020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2202212E-04 (-0.1301621E-06) number of electron 184.0000044 magnetization augmentation part 6.1477224 magnetization Broyden mixing: rms(total) = 0.17869E-03 rms(broyden)= 0.17845E-03 rms(prec ) = 0.19818E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6206 8.5372 6.0544 3.0208 2.7214 2.4326 2.4326 1.5012 1.5012 1.1660 1.1660 1.2356 1.2356 0.6633 0.6633 0.9509 0.9509 0.8866 0.8866 1.0272 1.0272 0.4114 0.4114 0.9431 0.7089 0.7089 0.7764 0.7764 0.5807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20158.38854788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14951153 PAW double counting = 18918.78615967 -18774.31922453 entropy T*S EENTRO = 0.04999626 eigenvalues EBANDS = -2133.70646859 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51372237 eV energy without entropy = -383.56371863 energy(sigma->0) = -383.53038779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2618449E-04 (-0.9458972E-07) number of electron 184.0000044 magnetization augmentation part 6.1477244 magnetization Broyden mixing: rms(total) = 0.98391E-04 rms(broyden)= 0.98099E-04 rms(prec ) = 0.10859E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6301 8.7091 6.3257 3.6835 2.4981 2.2578 2.2578 1.6906 1.6906 1.2482 1.2482 1.2489 0.6633 0.6633 1.0608 1.0608 0.9649 0.9649 0.9457 0.9457 0.4114 0.4114 0.9796 0.9796 0.7090 0.7090 0.5807 0.7721 0.7721 0.8196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20158.39753170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14953003 PAW double counting = 18918.72867603 -18774.26173708 entropy T*S EENTRO = 0.04998907 eigenvalues EBANDS = -2133.69752606 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51374855 eV energy without entropy = -383.56373761 energy(sigma->0) = -383.53041157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7921206E-05 (-0.4866993E-07) number of electron 184.0000044 magnetization augmentation part 6.1477244 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67314557 -Hartree energ DENC = -20158.40313125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14959619 PAW double counting = 18918.70924575 -18774.24230755 entropy T*S EENTRO = 0.04999146 eigenvalues EBANDS = -2133.69200223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51375647 eV energy without entropy = -383.56374793 energy(sigma->0) = -383.53042029 -------------------------------------------------------------------------------------------------------- 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 -57.5918 2 -57.4292 3 -57.9726 4 -57.6491 5 -57.5644 6 -58.0244 7 -93.0742 8 -93.5279 9 -93.0581 10 -92.7916 11 -92.7830 12 -93.1736 13 -93.5758 14 -93.1404 15 -92.8333 16 -92.8010 17 -79.3748 18 -79.7183 19 -80.4389 20 -80.2509 21 -79.4959 22 -79.8090 23 -80.5017 24 -80.2971 25 -71.9829 26 -72.2373 27 -72.2535 28 -71.9492 29 -72.1621 30 -72.3410 31 -41.7080 32 -41.6149 33 -43.4163 34 -41.2269 35 -41.1826 36 -41.2858 37 -41.7690 38 -41.8041 39 -41.7412 40 -44.7596 41 -44.6909 42 -39.7682 43 -39.7405 44 -39.7013 45 -39.7714 46 -39.7302 47 -39.8130 48 -42.9295 49 -42.9433 50 -42.9181 51 -42.9719 52 -41.7670 53 -41.6777 54 -43.5363 55 -41.3704 56 -41.3079 57 -41.4465 58 -41.8181 59 -41.8482 60 -41.7969 61 -44.8256 62 -44.7427 63 -39.9201 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 5065.71336 3577.63174 5158.31516 590.23658 -452.94088 1366.73384 Hartree 7063.36757 5705.62354 7389.41693 491.65829 -379.97493 1323.79741 E(xc) -723.81604 -724.03426 -723.85707 0.27886 -0.29800 -0.11226 Local -14120.94434-11272.24123-14514.73066 -1073.86972 811.27598 -2692.34454 n-local -65.31973 -63.02085 -64.62693 0.03371 -0.27689 -1.23911 augment 10.96683 10.21145 10.07039 -0.36429 1.46748 -0.06097 Kinetic 2745.99408 2741.98906 2721.40205 -7.76298 20.70411 3.22406 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2755097 -11.0777981 -11.2473820 0.2104352 -0.0431314 -0.0015583 in kB -2.0072629 -1.9720663 -2.0022556 0.0374616 -0.0076782 -0.0002774 external PRESSURE = -1.9938616 kB Pullay 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-.473E-05 -.703E-04 -.749E+02 0.569E+02 -.445E+02 0.805E+02 -.611E+02 0.459E+02 -.567E+01 0.414E+01 -.147E+01 -.103E-04 0.167E-04 -.977E-04 -.695E+02 0.113E+02 0.646E+02 0.747E+02 -.979E+01 -.694E+02 -.515E+01 -.153E+01 0.478E+01 -.576E-04 0.314E-04 0.121E-03 -.344E+02 0.827E+02 -.331E+02 0.363E+02 -.881E+02 0.374E+02 -.194E+01 0.539E+01 -.431E+01 -.221E-04 0.141E-03 -.236E-04 ----------------------------------------------------------------------------------------------- 0.395E+02 -.586E+02 -.318E+02 -.206E-12 -.298E-12 -.171E-12 -.395E+02 0.586E+02 0.318E+02 0.254E-02 -.104E-02 -.343E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07474 10.58408 4.58478 0.009385 -0.001741 -0.000914 7.63445 7.98060 3.85229 -0.005082 -0.005473 0.002081 3.72814 9.15939 3.10383 -0.003477 0.000747 -0.000660 19.73030 12.73294 7.60525 0.003053 0.004181 -0.001691 16.83231 11.57858 7.62280 0.001499 -0.002189 0.004670 18.23235 15.47495 7.60340 -0.001870 0.007405 -0.001675 7.69265 9.84415 3.95775 0.006478 -0.006080 -0.005832 4.67428 10.75344 3.36969 0.003678 -0.004138 0.005911 10.43733 10.82831 5.09802 -0.003766 -0.017536 0.005846 13.11303 9.53841 5.11057 -0.003798 0.004086 0.002195 10.86849 8.48574 6.96441 -0.001193 0.003485 -0.000538 18.54556 11.45627 6.88681 0.003815 0.000977 -0.002672 19.65956 14.46556 6.93206 -0.005924 0.004056 -0.001731 19.45559 8.40391 6.83274 0.001854 0.006034 0.003218 17.50799 6.37579 5.77669 0.003573 0.009020 -0.005604 17.35521 7.29344 8.70101 -0.002947 -0.005283 0.013251 8.07121 10.50684 2.49098 -0.008258 -0.001952 -0.010529 8.89323 10.24818 5.02136 0.001639 -0.001145 -0.002581 5.40970 11.26898 1.95544 -0.005030 -0.000039 -0.007291 3.61460 11.97626 3.77430 -0.011565 0.000173 0.009800 18.47856 11.62135 5.24177 -0.002516 -0.008387 0.010600 19.13778 9.96144 7.25150 0.007118 -0.006691 0.001975 19.53299 14.25019 5.27500 0.011488 -0.004072 -0.000939 21.08703 15.29379 7.16723 0.006626 0.004463 -0.007250 11.48008 9.57034 5.72296 -0.003115 -0.001874 0.006738 9.99402 9.24154 8.24561 0.005241 0.004836 0.009017 13.77204 11.13264 5.20374 0.018812 0.005216 -0.026546 18.09495 7.35999 7.10425 0.004520 0.004504 -0.004333 18.41076 7.66849 10.00613 -0.002767 0.010741 0.000322 18.55935 5.12215 5.21714 -0.003486 -0.011457 0.011629 5.72690 10.01140 5.46183 -0.002718 0.002557 -0.001094 6.31068 11.60055 4.94731 -0.000389 0.002561 -0.003161 7.30518 10.90855 2.02920 0.005941 -0.002539 0.000956 7.47973 7.52062 4.83965 -0.002518 -0.004896 0.005971 8.58582 7.59962 3.45096 0.001899 -0.001211 -0.000501 6.83114 7.63839 3.18218 -0.003333 0.000467 -0.001847 2.93260 9.28325 2.35298 -0.000041 0.001497 0.000798 3.26213 8.80448 4.03666 -0.001604 0.003546 -0.001011 4.40037 8.36330 2.74961 -0.002594 -0.002915 -0.000489 4.85478 11.73200 1.30794 0.000859 -0.000000 0.001525 2.76264 11.72914 4.16503 0.010798 -0.001545 -0.003041 10.92871 11.22749 3.75066 0.006846 0.007392 -0.011954 10.40311 12.00444 6.01393 -0.001641 0.009000 0.006491 13.83248 8.49029 5.89878 0.003376 -0.011895 0.003284 13.17570 9.19232 3.65896 0.000175 -0.002583 -0.004711 9.92369 7.50272 6.36090 0.002713 -0.000168 -0.003622 12.05211 7.80069 7.55427 0.002294 -0.000992 -0.002130 9.04557 9.57154 8.08202 -0.005803 -0.004359 -0.006181 10.47384 9.84987 8.90588 -0.005571 -0.005565 -0.007582 14.45778 11.43202 4.51342 -0.008334 -0.007738 0.006017 13.94776 11.57652 6.10175 0.004153 0.006404 0.022625 19.60693 12.76365 8.70145 0.001141 0.002825 0.002919 20.75248 12.35765 7.41855 -0.000376 0.005387 -0.003047 18.84662 12.46881 4.91429 0.003314 0.005874 -0.002864 16.83670 11.37975 8.70502 -0.005287 0.001946 0.002484 16.17004 10.83991 7.14594 -0.003271 -0.004381 0.002879 16.39935 12.57761 7.45991 -0.005001 0.002219 0.000524 18.20958 16.48361 7.16233 -0.000016 -0.003133 0.002722 18.29397 15.58527 8.69766 0.001330 0.001649 -0.004617 17.27039 14.99169 7.37550 -0.003630 0.001904 0.001732 19.77207 14.99865 4.70582 0.004481 0.001852 -0.001990 21.09868 15.99395 7.83685 -0.002369 0.008608 0.007724 19.80141 8.30229 5.38128 -0.000287 0.001572 0.005611 20.63109 7.99559 7.65479 -0.000953 0.000300 0.001397 16.25515 5.73581 6.26936 -0.005539 0.001670 0.002157 17.26348 7.23269 4.58266 -0.000781 0.000488 0.001897 16.23873 8.28102 8.79454 -0.001322 -0.008042 0.001045 16.83915 5.90448 8.87697 0.005000 0.000508 -0.002696 18.60855 8.64080 10.22970 -0.004938 -0.010974 -0.005734 19.22185 7.08696 10.20257 -0.001068 0.001246 0.000849 19.29754 5.34303 4.55299 -0.000934 0.002253 -0.007082 18.84556 4.36589 5.83552 -0.007989 0.007343 -0.012722 ----------------------------------------------------------------------------------- total drift: 0.000462 -0.010549 -0.004508 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5137564708 eV energy without entropy= -383.5637479299 energy(sigma->0) = -383.53042029 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.904 10 0.678 0.984 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.950 14 0.673 0.966 0.274 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.237 1.895 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.240 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 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 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 562999. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7967. 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): 731.499 User time (sec): 654.177 System time (sec): 77.322 Elapsed time (sec): 732.576 Maximum memory used (kb): 1303072. Average memory used (kb): N/A Minor page faults: 414314 Major page faults: 0 Voluntary context switches: 13421