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 00:45:23 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) 0.202497080 0.529197120 0.305653140 0.254481270 0.399023830 0.256818600 0.124272890 0.457967930 0.206921740 0.657677760 0.636647120 0.507020780 0.561079800 0.578930740 0.508174850 0.607743670 0.773742400 0.506890730 0.256429960 0.492207200 0.263844220 0.155809560 0.537675320 0.224659700 0.347908130 0.541402390 0.339874660 0.437098640 0.476927650 0.340702730 0.362278290 0.424289350 0.464298280 0.618186920 0.572807960 0.459116370 0.655314460 0.723275860 0.462141180 0.648516960 0.420192690 0.455510070 0.583603300 0.318791800 0.385104460 0.578507110 0.364673770 0.580084610 0.269046110 0.525354540 0.166066730 0.296432630 0.512419410 0.334769640 0.180320790 0.563455800 0.130366440 0.120480930 0.598821600 0.251607030 0.615947020 0.581067370 0.349453960 0.637917550 0.498066740 0.483422230 0.651082920 0.712514200 0.351674970 0.702914600 0.764679920 0.477817300 0.382663870 0.478509310 0.381531900 0.333136910 0.462085510 0.549713110 0.459069750 0.556642380 0.346902820 0.603166590 0.367997340 0.473608120 0.613693930 0.383428850 0.667069810 0.618647100 0.256102690 0.347814840 0.190895820 0.500571300 0.364133260 0.210351120 0.580025360 0.329829640 0.243504950 0.545423150 0.135290820 0.249323970 0.376037140 0.322655520 0.286196120 0.379990710 0.230055460 0.227703670 0.381917850 0.212136090 0.097754320 0.464156600 0.156867120 0.108739370 0.440221170 0.269106870 0.146680030 0.418165580 0.183305400 0.161827480 0.586599960 0.087189130 0.092089320 0.586461630 0.277662820 0.364292980 0.561376170 0.250022360 0.346769470 0.600233190 0.400940810 0.461087250 0.424512340 0.393263200 0.439190750 0.459616800 0.243918310 0.330787060 0.375132520 0.424059680 0.401735620 0.390037330 0.503621630 0.301518850 0.478576900 0.538798610 0.349134790 0.492491240 0.593730450 0.481924910 0.571599040 0.300880550 0.464917950 0.578824130 0.406799840 0.653560720 0.638181750 0.580098130 0.691748740 0.617870220 0.494569090 0.628221450 0.623440290 0.327624320 0.561231030 0.568983320 0.580326290 0.539002160 0.541993850 0.476388600 0.546648550 0.628886690 0.497324470 0.606987380 0.824177390 0.477492360 0.609800330 0.779261160 0.579836440 0.575679610 0.749580260 0.491697110 0.659065440 0.749929470 0.313727880 0.703289280 0.799696930 0.522460610 0.660047230 0.415114060 0.358753100 0.687698510 0.399781430 0.510309540 0.541837000 0.286783190 0.417961910 0.575450090 0.361634400 0.305511700 0.541296720 0.414054140 0.586298760 0.561303330 0.295236030 0.591798280 0.620285540 0.432035630 0.681983850 0.640726370 0.354345650 0.680165220 0.643256190 0.267149610 0.303539350 0.628189890 0.218298560 0.389038550 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) 0.20249708 0.52919712 0.30565314 0.25448127 0.39902383 0.25681860 0.12427289 0.45796793 0.20692174 0.65767776 0.63664712 0.50702078 0.56107980 0.57893074 0.50817485 0.60774367 0.77374240 0.50689073 0.25642996 0.49220720 0.26384422 0.15580956 0.53767532 0.22465970 0.34790813 0.54140239 0.33987466 0.43709864 0.47692765 0.34070273 0.36227829 0.42428935 0.46429828 0.61818692 0.57280796 0.45911637 0.65531446 0.72327586 0.46214118 0.64851696 0.42019269 0.45551007 0.58360330 0.31879180 0.38510446 0.57850711 0.36467377 0.58008461 0.26904611 0.52535454 0.16606673 0.29643263 0.51241941 0.33476964 0.18032079 0.56345580 0.13036644 0.12048093 0.59882160 0.25160703 0.61594702 0.58106737 0.34945396 0.63791755 0.49806674 0.48342223 0.65108292 0.71251420 0.35167497 0.70291460 0.76467992 0.47781730 0.38266387 0.47850931 0.38153190 0.33313691 0.46208551 0.54971311 0.45906975 0.55664238 0.34690282 0.60316659 0.36799734 0.47360812 0.61369393 0.38342885 0.66706981 0.61864710 0.25610269 0.34781484 0.19089582 0.50057130 0.36413326 0.21035112 0.58002536 0.32982964 0.24350495 0.54542315 0.13529082 0.24932397 0.37603714 0.32265552 0.28619612 0.37999071 0.23005546 0.22770367 0.38191785 0.21213609 0.09775432 0.46415660 0.15686712 0.10873937 0.44022117 0.26910687 0.14668003 0.41816558 0.18330540 0.16182748 0.58659996 0.08718913 0.09208932 0.58646163 0.27766282 0.36429298 0.56137617 0.25002236 0.34676947 0.60023319 0.40094081 0.46108725 0.42451234 0.39326320 0.43919075 0.45961680 0.24391831 0.33078706 0.37513252 0.42405968 0.40173562 0.39003733 0.50362163 0.30151885 0.47857690 0.53879861 0.34913479 0.49249124 0.59373045 0.48192491 0.57159904 0.30088055 0.46491795 0.57882413 0.40679984 0.65356072 0.63818175 0.58009813 0.69174874 0.61787022 0.49456909 0.62822145 0.62344029 0.32762432 0.56123103 0.56898332 0.58032629 0.53900216 0.54199385 0.47638860 0.54664855 0.62888669 0.49732447 0.60698738 0.82417739 0.47749236 0.60980033 0.77926116 0.57983644 0.57567961 0.74958026 0.49169711 0.65906544 0.74992947 0.31372788 0.70328928 0.79969693 0.52246061 0.66004723 0.41511406 0.35875310 0.68769851 0.39978143 0.51030954 0.54183700 0.28678319 0.41796191 0.57545009 0.36163440 0.30551170 0.54129672 0.41405414 0.58629876 0.56130333 0.29523603 0.59179828 0.62028554 0.43203563 0.68198385 0.64072637 0.35434565 0.68016522 0.64325619 0.26714961 0.30353935 0.62818989 0.21829856 0.38903855 position of ions in cartesian coordinates (Angst): 6.07491240 10.58394240 4.58479710 7.63443810 7.98047660 3.85227900 3.72818670 9.15935860 3.10382610 19.73033280 12.73294240 7.60531170 16.83239400 11.57861480 7.62262275 18.23231010 15.47484800 7.60336095 7.69289880 9.84414400 3.95766330 4.67428680 10.75350640 3.36989550 10.43724390 10.82804780 5.09811990 13.11295920 9.53855300 5.11054095 10.86834870 8.48578700 6.96447420 18.54560760 11.45615920 6.88674555 19.65943380 14.46551720 6.93211770 19.45550880 8.40385380 6.83265105 17.50809900 6.37583600 5.77656690 17.35521330 7.29347540 8.70126915 8.07138330 10.50709080 2.49100095 8.89297890 10.24838820 5.02154460 5.40962370 11.26911600 1.95549660 3.61442790 11.97643200 3.77410545 18.47841060 11.62134740 5.24180940 19.13752650 9.96133480 7.25133345 19.53248760 14.25028400 5.27512455 21.08743800 15.29359840 7.16725950 11.47991610 9.57018620 5.72297850 9.99410730 9.24171020 8.24569665 13.77209250 11.13284760 5.20354230 18.09499770 7.35994680 7.10412180 18.41081790 7.66857700 10.00604715 18.55941300 5.12205380 5.21722260 5.72687460 10.01142600 5.46199890 6.31053360 11.60050720 4.94744460 7.30514850 10.90846300 2.02936230 7.47971910 7.52074280 4.83983280 8.58588360 7.59981420 3.45083190 6.83111010 7.63835700 3.18204135 2.93262960 9.28313200 2.35300680 3.26218110 8.80442340 4.03660305 4.40040090 8.36331160 2.74958100 4.85482440 11.73199920 1.30783695 2.76267960 11.72923260 4.16494230 10.92878940 11.22752340 3.75033540 10.40308410 12.00466380 6.01411215 13.83261750 8.49024680 5.89894800 13.17572250 9.19233600 3.65877465 9.92361180 7.50265040 6.36089520 12.05206860 7.80074660 7.55432445 9.04556550 9.57153800 8.08197915 10.47404370 9.84982480 8.90595675 14.45774730 11.43198080 4.51320825 13.94753850 11.57648260 6.10199760 19.60682160 12.76363500 8.70147195 20.75246220 12.35740440 7.41853635 18.84664350 12.46880580 4.91436480 16.83693090 11.37966640 8.70489435 16.17006480 10.83987700 7.14582900 16.39945650 12.57773380 7.45986705 18.20962140 16.48354780 7.16238540 18.29400990 15.58522320 8.69754660 17.27038830 14.99160520 7.37545665 19.77196320 14.99858940 4.70591820 21.09867840 15.99393860 7.83690915 19.80141690 8.30228120 5.38129650 20.63095530 7.99562860 7.65464310 16.25511000 5.73566380 6.26942865 17.26350270 7.23268800 4.58267550 16.23890160 8.28108280 8.79448140 16.83909990 5.90472060 8.87697420 18.60856620 8.64071260 10.22975775 19.22179110 7.08691300 10.20247830 19.29768570 5.34299220 4.55309025 18.84569670 4.36597120 5.83557825 -------------------------------------------------------------------------------------------------------- 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) : 0.1447260E+04 (-0.4419392E+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 = 13801.58785767 -Hartree energ DENC = -19320.20825041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72670088 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02407154 eigenvalues EBANDS = -1103.72047859 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.25985326 eV energy without entropy = 1447.23578173 energy(sigma->0) = 1447.25182942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223091E+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 = 13801.58785767 -Hartree energ DENC = -19320.20825041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72670088 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03582242 eigenvalues EBANDS = -2326.82306126 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.16902148 eV energy without entropy = 224.13319906 energy(sigma->0) = 224.15708067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872589E+03 (-0.5838251E+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 = 13801.58785767 -Hartree energ DENC = -19320.20825041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72670088 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03461879 eigenvalues EBANDS = -2914.08075366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.08987455 eV energy without entropy = -363.12449334 energy(sigma->0) = -363.10141414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7043055E+02 (-0.7015493E+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 = 13801.58785767 -Hartree energ DENC = -19320.20825041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72670088 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03919705 eigenvalues EBANDS = -2984.51588319 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.52042582 eV energy without entropy = -433.55962286 energy(sigma->0) = -433.53349150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572076E+01 (-0.1569581E+01) number of electron 184.0000063 magnetization augmentation part 8.2864735 magnetization Broyden mixing: rms(total) = 0.42611E+01 rms(broyden)= 0.42587E+01 rms(prec ) = 0.44213E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -19320.20825041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72670088 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03941264 eigenvalues EBANDS = -2986.08817484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09250188 eV energy without entropy = -435.13191452 energy(sigma->0) = -435.10563943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598969E+02 (-0.1480714E+02) number of electron 184.0000047 magnetization augmentation part 6.3924771 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 = 13801.58785767 -Hartree energ DENC = -19749.04972335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04225199 PAW double counting = 10122.05074928 -9976.55985224 entropy T*S EENTRO = 0.04820075 eigenvalues EBANDS = -2531.46400582 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10281612 eV energy without entropy = -389.15101687 energy(sigma->0) = -389.11888303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3473934E+01 (-0.1352355E+01) number of electron 184.0000044 magnetization augmentation part 6.0998352 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10654E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2882 1.2882 1.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -19891.89824120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.26364475 PAW double counting = 15016.17024541 -14871.39997658 entropy T*S EENTRO = 0.02824449 eigenvalues EBANDS = -2392.62236223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62888209 eV energy without entropy = -385.65712658 energy(sigma->0) = -385.63829692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1477676E+01 (-0.2102593E+00) number of electron 184.0000045 magnetization augmentation part 6.1965819 magnetization Broyden mixing: rms(total) = 0.43260E+00 rms(broyden)= 0.43252E+00 rms(prec ) = 0.45219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4749 2.2742 1.0753 1.0753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -19965.02750564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.25283193 PAW double counting = 17232.46006987 -17087.89962110 entropy T*S EENTRO = 0.04057252 eigenvalues EBANDS = -2321.80711714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15120630 eV energy without entropy = -384.19177882 energy(sigma->0) = -384.16473047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5427589E+00 (-0.1708726E+00) number of electron 184.0000045 magnetization augmentation part 6.1676953 magnetization Broyden mixing: rms(total) = 0.13800E+00 rms(broyden)= 0.13783E+00 rms(prec ) = 0.15673E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3060 2.2895 1.0822 0.9261 0.9261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20047.90125305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46339266 PAW double counting = 18918.66093831 -18774.41002271 entropy T*S EENTRO = 0.02488823 eigenvalues EBANDS = -2242.27595415 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60844744 eV energy without entropy = -383.63333568 energy(sigma->0) = -383.61674352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6574142E-01 (-0.3383356E-01) number of electron 184.0000045 magnetization augmentation part 6.1600544 magnetization Broyden mixing: rms(total) = 0.10528E+00 rms(broyden)= 0.10509E+00 rms(prec ) = 0.12214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1875 2.3096 1.0887 1.0310 0.7542 0.7542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20063.98810053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87735189 PAW double counting = 18976.91184849 -18832.62986090 entropy T*S EENTRO = 0.03286829 eigenvalues EBANDS = -2226.57637652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54270603 eV energy without entropy = -383.57557431 energy(sigma->0) = -383.55366212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2570951E-01 (-0.2412456E-01) number of electron 184.0000045 magnetization augmentation part 6.1554621 magnetization Broyden mixing: rms(total) = 0.98806E-01 rms(broyden)= 0.98608E-01 rms(prec ) = 0.11636E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1745 2.2488 1.3232 1.0926 1.0926 0.9117 0.3780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20073.01304575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08679791 PAW double counting = 19001.77988961 -18857.47432424 entropy T*S EENTRO = 0.04069896 eigenvalues EBANDS = -2217.76657626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51699652 eV energy without entropy = -383.55769548 energy(sigma->0) = -383.53056284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2412940E-01 (-0.2429587E-01) number of electron 184.0000045 magnetization augmentation part 6.1589369 magnetization Broyden mixing: rms(total) = 0.88414E-01 rms(broyden)= 0.88146E-01 rms(prec ) = 0.10185E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1273 2.0803 1.8625 1.0625 1.0625 0.7464 0.7464 0.3307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20087.62967451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31175592 PAW double counting = 18984.32992920 -18839.96654318 entropy T*S EENTRO = 0.04510456 eigenvalues EBANDS = -2203.41300236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49286711 eV energy without entropy = -383.53797167 energy(sigma->0) = -383.50790197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1492690E-01 (-0.1726850E-01) number of electron 184.0000045 magnetization augmentation part 6.1541114 magnetization Broyden mixing: rms(total) = 0.72850E-01 rms(broyden)= 0.72573E-01 rms(prec ) = 0.85801E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1076 2.1353 2.1353 1.0959 1.0959 0.7680 0.7680 0.4312 0.4312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20097.66883281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49749206 PAW double counting = 18975.56725657 -18831.18018599 entropy T*S EENTRO = 0.04605705 eigenvalues EBANDS = -2193.56929035 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47794021 eV energy without entropy = -383.52399726 energy(sigma->0) = -383.49329256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1341215E-01 (-0.3165264E-02) number of electron 184.0000045 magnetization augmentation part 6.1526731 magnetization Broyden mixing: rms(total) = 0.38674E-01 rms(broyden)= 0.38465E-01 rms(prec ) = 0.48967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2064 2.5942 2.5942 1.0978 1.0978 0.9226 0.9226 0.8528 0.3878 0.3878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20109.60807969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69700990 PAW double counting = 18969.82041327 -18825.40684301 entropy T*S EENTRO = 0.04398070 eigenvalues EBANDS = -2181.84057249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46452806 eV energy without entropy = -383.50850875 energy(sigma->0) = -383.47918829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2555090E-02 (-0.1492572E-02) number of electron 184.0000045 magnetization augmentation part 6.1502525 magnetization Broyden mixing: rms(total) = 0.26220E-01 rms(broyden)= 0.26111E-01 rms(prec ) = 0.33280E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2179 2.9717 2.5911 1.1339 1.1339 1.0926 0.9268 0.9268 0.5927 0.4046 0.4046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20127.42900929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95656625 PAW double counting = 18947.47281295 -18803.02353539 entropy T*S EENTRO = 0.04510254 eigenvalues EBANDS = -2164.31347329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46197297 eV energy without entropy = -383.50707551 energy(sigma->0) = -383.47700715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5507510E-02 (-0.8242141E-03) number of electron 184.0000045 magnetization augmentation part 6.1490192 magnetization Broyden mixing: rms(total) = 0.20470E-01 rms(broyden)= 0.20430E-01 rms(prec ) = 0.25814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2333 3.4089 2.5293 1.1841 1.1841 0.9864 0.9864 0.9506 0.7708 0.7708 0.3974 0.3974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20135.90633899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05100761 PAW double counting = 18932.11723711 -18787.66034991 entropy T*S EENTRO = 0.04696443 eigenvalues EBANDS = -2155.94556399 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46748048 eV energy without entropy = -383.51444490 energy(sigma->0) = -383.48313529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7279191E-02 (-0.2719500E-03) number of electron 184.0000045 magnetization augmentation part 6.1485369 magnetization Broyden mixing: rms(total) = 0.16504E-01 rms(broyden)= 0.16451E-01 rms(prec ) = 0.20421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2403 3.6463 2.5129 1.2817 1.2817 1.0218 1.0218 1.1353 0.7973 0.7973 0.5827 0.4024 0.4024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20142.53919441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09967687 PAW double counting = 18917.55866231 -18773.09495805 entropy T*S EENTRO = 0.04920892 eigenvalues EBANDS = -2149.37771856 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47475967 eV energy without entropy = -383.52396859 energy(sigma->0) = -383.49116264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.8347320E-02 (-0.3029236E-03) number of electron 184.0000045 magnetization augmentation part 6.1476931 magnetization Broyden mixing: rms(total) = 0.14189E-01 rms(broyden)= 0.14159E-01 rms(prec ) = 0.17056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3004 3.8759 2.5537 1.6043 1.6043 1.0781 1.0781 0.9890 0.9890 0.8655 0.8655 0.6004 0.4010 0.4010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20147.77576001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13254425 PAW double counting = 18912.36164328 -18767.89808038 entropy T*S EENTRO = 0.05090002 eigenvalues EBANDS = -2144.18391741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48310699 eV energy without entropy = -383.53400700 energy(sigma->0) = -383.50007366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.9824284E-02 (-0.6697688E-03) number of electron 184.0000045 magnetization augmentation part 6.1481779 magnetization Broyden mixing: rms(total) = 0.24107E-01 rms(broyden)= 0.24040E-01 rms(prec ) = 0.26069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2309 4.0719 2.5222 1.9374 1.2837 1.0172 1.0172 0.9936 0.9936 0.7275 0.7275 0.5689 0.5689 0.4015 0.4015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20151.62124366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13833999 PAW double counting = 18911.86487603 -18767.39997210 entropy T*S EENTRO = 0.04889425 eigenvalues EBANDS = -2140.35338905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49293127 eV energy without entropy = -383.54182553 energy(sigma->0) = -383.50922936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1993922E-03 (-0.1532182E-03) number of electron 184.0000045 magnetization augmentation part 6.1484172 magnetization Broyden mixing: rms(total) = 0.12928E-01 rms(broyden)= 0.12910E-01 rms(prec ) = 0.14184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2352 4.3622 2.5630 2.1601 1.0047 1.0047 1.1772 1.0874 1.0874 0.7573 0.7573 0.6671 0.6671 0.4004 0.4004 0.4318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20152.53553056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14817336 PAW double counting = 18911.07549371 -18766.61036742 entropy T*S EENTRO = 0.04978120 eigenvalues EBANDS = -2139.44984543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49273188 eV energy without entropy = -383.54251308 energy(sigma->0) = -383.50932561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3188960E-02 (-0.5365510E-04) number of electron 184.0000045 magnetization augmentation part 6.1480346 magnetization Broyden mixing: rms(total) = 0.12819E-01 rms(broyden)= 0.12810E-01 rms(prec ) = 0.14261E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3205 5.1541 2.6554 2.3724 1.2810 1.2810 1.2590 1.0382 1.0382 0.8829 0.8829 0.7018 0.7018 0.4014 0.4014 0.5682 0.5075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20154.04708975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15593042 PAW double counting = 18912.03464428 -18767.56977368 entropy T*S EENTRO = 0.05006493 eigenvalues EBANDS = -2137.94926030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49592084 eV energy without entropy = -383.54598577 energy(sigma->0) = -383.51260915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5710340E-02 (-0.5917395E-04) number of electron 184.0000045 magnetization augmentation part 6.1479144 magnetization Broyden mixing: rms(total) = 0.61881E-02 rms(broyden)= 0.61686E-02 rms(prec ) = 0.69355E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3746 5.9749 2.8796 2.3487 1.5111 1.2798 1.2798 1.0744 1.0744 0.9603 0.9603 0.7513 0.7513 0.4014 0.4014 0.5852 0.5852 0.5500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20156.05048283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15924684 PAW double counting = 18915.02265500 -18770.55690591 entropy T*S EENTRO = 0.04969117 eigenvalues EBANDS = -2135.95539870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50163118 eV energy without entropy = -383.55132235 energy(sigma->0) = -383.51819490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4390211E-02 (-0.2453369E-04) number of electron 184.0000045 magnetization augmentation part 6.1476332 magnetization Broyden mixing: rms(total) = 0.56970E-02 rms(broyden)= 0.56921E-02 rms(prec ) = 0.63139E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4208 6.5259 2.9730 2.4020 1.6423 1.4117 1.4117 1.1619 1.1619 1.0172 1.0172 0.6960 0.6960 0.7932 0.4015 0.4015 0.6594 0.6594 0.5425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20157.19330577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15801936 PAW double counting = 18916.22604838 -18771.75962666 entropy T*S EENTRO = 0.04968226 eigenvalues EBANDS = -2134.81640222 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50602139 eV energy without entropy = -383.55570365 energy(sigma->0) = -383.52258214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3209481E-02 (-0.1584155E-04) number of electron 184.0000045 magnetization augmentation part 6.1477348 magnetization Broyden mixing: rms(total) = 0.22537E-02 rms(broyden)= 0.22436E-02 rms(prec ) = 0.26155E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4666 7.0905 3.4484 2.2250 2.2250 1.4538 1.4538 1.1080 1.1080 0.9744 0.9744 0.7098 0.7098 0.8834 0.8834 0.4014 0.4014 0.6382 0.6382 0.5392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20157.72819462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15456520 PAW double counting = 18917.63931861 -18773.17191121 entropy T*S EENTRO = 0.04992815 eigenvalues EBANDS = -2134.28250026 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50923087 eV energy without entropy = -383.55915902 energy(sigma->0) = -383.52587359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1985987E-02 (-0.1235599E-04) number of electron 184.0000045 magnetization augmentation part 6.1478246 magnetization Broyden mixing: rms(total) = 0.16855E-02 rms(broyden)= 0.16752E-02 rms(prec ) = 0.18980E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4810 7.4278 3.5462 2.3791 2.3791 1.4432 1.4432 1.0554 1.0554 1.1071 1.1071 0.9170 0.8765 0.8765 0.7076 0.7076 0.4014 0.4014 0.6253 0.6253 0.5369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20158.01553522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15075307 PAW double counting = 18918.41013161 -18773.94242770 entropy T*S EENTRO = 0.05003118 eigenvalues EBANDS = -2133.99373306 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51121686 eV energy without entropy = -383.56124804 energy(sigma->0) = -383.52789392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8977808E-03 (-0.3411746E-05) number of electron 184.0000045 magnetization augmentation part 6.1477401 magnetization Broyden mixing: rms(total) = 0.15625E-02 rms(broyden)= 0.15611E-02 rms(prec ) = 0.17328E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 7.5778 3.7070 2.2103 2.2103 1.6861 1.4131 1.4131 1.0458 1.0458 1.0578 1.0578 0.7191 0.7191 0.8068 0.8068 0.8060 0.4014 0.4014 0.6458 0.6458 0.5381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20158.09757124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14944431 PAW double counting = 18918.10932739 -18773.64157081 entropy T*S EENTRO = 0.05009007 eigenvalues EBANDS = -2133.91139762 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51211464 eV energy without entropy = -383.56220471 energy(sigma->0) = -383.52881133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5739335E-03 (-0.1645751E-05) number of electron 184.0000045 magnetization augmentation part 6.1476946 magnetization Broyden mixing: rms(total) = 0.10578E-02 rms(broyden)= 0.10573E-02 rms(prec ) = 0.11986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5355 7.8369 4.1075 2.4217 2.2884 2.2884 1.4234 1.4234 1.0909 1.0909 1.1139 1.1139 0.9061 0.9061 0.7129 0.7129 0.8636 0.8636 0.4014 0.4014 0.6381 0.6381 0.5369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20158.16514910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14858457 PAW double counting = 18918.17972259 -18773.71221715 entropy T*S EENTRO = 0.05003726 eigenvalues EBANDS = -2133.84323002 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51268857 eV energy without entropy = -383.56272583 energy(sigma->0) = -383.52936766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6182721E-03 (-0.3880131E-05) number of electron 184.0000045 magnetization augmentation part 6.1477105 magnetization Broyden mixing: rms(total) = 0.67107E-03 rms(broyden)= 0.66694E-03 rms(prec ) = 0.74391E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5753 8.0464 4.7117 2.5957 2.5957 2.3071 1.4339 1.4339 1.0522 1.0522 1.1442 1.1442 0.9389 0.9389 1.0175 1.0175 0.7145 0.7145 0.4014 0.4014 0.7610 0.6362 0.6362 0.5371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20158.21520318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14739290 PAW double counting = 18918.27863485 -18773.81122198 entropy T*S EENTRO = 0.04997282 eigenvalues EBANDS = -2133.79244552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51330685 eV energy without entropy = -383.56327966 energy(sigma->0) = -383.52996445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2331823E-03 (-0.7054669E-06) number of electron 184.0000045 magnetization augmentation part 6.1476931 magnetization Broyden mixing: rms(total) = 0.52917E-03 rms(broyden)= 0.52888E-03 rms(prec ) = 0.56979E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5860 8.3426 4.9500 2.7313 2.7313 1.8125 1.8125 1.4274 1.4274 1.1539 1.1539 1.0215 1.0215 0.9310 0.9310 0.7130 0.7130 0.9206 0.9206 0.4014 0.4014 0.7392 0.6352 0.6352 0.5369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20158.25247313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14699385 PAW double counting = 18918.11785006 -18773.65052049 entropy T*S EENTRO = 0.04998063 eigenvalues EBANDS = -2133.75493420 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51354003 eV energy without entropy = -383.56352066 energy(sigma->0) = -383.53020024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8002958E-04 (-0.5111789E-06) number of electron 184.0000045 magnetization augmentation part 6.1477022 magnetization Broyden mixing: rms(total) = 0.30420E-03 rms(broyden)= 0.30331E-03 rms(prec ) = 0.33622E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5876 8.3130 5.3923 2.6938 2.6938 1.8764 1.6148 1.6148 1.2603 1.2603 1.3133 1.0287 1.0287 1.0955 0.9183 0.9183 0.7136 0.7136 0.9896 0.8770 0.4014 0.4014 0.7626 0.6359 0.6359 0.5369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20158.27113457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14689362 PAW double counting = 18917.99576013 -18773.52836684 entropy T*S EENTRO = 0.05000926 eigenvalues EBANDS = -2133.73634493 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51362006 eV energy without entropy = -383.56362932 energy(sigma->0) = -383.53028981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4612455E-04 (-0.1801023E-06) number of electron 184.0000045 magnetization augmentation part 6.1476872 magnetization Broyden mixing: rms(total) = 0.36765E-03 rms(broyden)= 0.36691E-03 rms(prec ) = 0.40655E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6284 8.5667 5.6334 2.7739 2.7739 2.1269 2.1269 1.4276 1.4276 1.3836 1.3836 1.0218 1.0218 1.1315 1.1315 0.9348 0.9348 0.7131 0.7131 0.8850 0.8850 0.4014 0.4014 0.7296 0.6362 0.6362 0.5369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20158.26840546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14689640 PAW double counting = 18918.05252335 -18773.58516943 entropy T*S EENTRO = 0.05001874 eigenvalues EBANDS = -2133.73909304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51366618 eV energy without entropy = -383.56368492 energy(sigma->0) = -383.53033910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6182708E-04 (-0.2491043E-06) number of electron 184.0000045 magnetization augmentation part 6.1476793 magnetization Broyden mixing: rms(total) = 0.28120E-03 rms(broyden)= 0.28087E-03 rms(prec ) = 0.30723E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6369 8.6197 6.0238 2.9334 2.5872 2.5230 2.5230 1.5622 1.5622 1.1385 1.1385 1.0336 1.0336 1.1008 1.1008 0.9352 0.9352 0.7133 0.7133 0.4014 0.4014 0.9608 0.8435 0.8435 0.7580 0.6362 0.6362 0.5369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20158.28425435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14693234 PAW double counting = 18917.99763836 -18773.53025447 entropy T*S EENTRO = 0.05001276 eigenvalues EBANDS = -2133.72336590 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51372801 eV energy without entropy = -383.56374077 energy(sigma->0) = -383.53039893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1739715E-04 (-0.1070832E-06) number of electron 184.0000045 magnetization augmentation part 6.1476790 magnetization Broyden mixing: rms(total) = 0.13835E-03 rms(broyden)= 0.13739E-03 rms(prec ) = 0.14709E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6313 8.6912 6.1080 2.9572 2.6352 2.5393 2.5393 1.5171 1.5171 1.2769 1.2769 1.1359 1.1359 1.0998 0.9552 0.9552 0.9724 0.9724 0.7131 0.7131 0.8931 0.8931 0.4014 0.4014 0.8511 0.6356 0.6356 0.7178 0.5369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20158.28888103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14693036 PAW double counting = 18918.01882500 -18773.55144432 entropy T*S EENTRO = 0.04999519 eigenvalues EBANDS = -2133.71873386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51374541 eV energy without entropy = -383.56374059 energy(sigma->0) = -383.53041047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1004322E-04 (-0.8216394E-07) number of electron 184.0000045 magnetization augmentation part 6.1476934 magnetization Broyden mixing: rms(total) = 0.17584E-03 rms(broyden)= 0.17548E-03 rms(prec ) = 0.19149E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6381 8.7164 6.2226 3.3840 2.6621 2.6621 2.4788 1.4543 1.4543 1.2001 1.2001 1.3366 1.2495 0.9990 0.9990 1.0419 1.0419 0.9329 0.9329 0.7132 0.7132 1.0295 0.9223 0.4014 0.4014 0.8264 0.6360 0.6360 0.5369 0.7190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20158.29060110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14688557 PAW double counting = 18917.97282836 -18773.50542843 entropy T*S EENTRO = 0.04998866 eigenvalues EBANDS = -2133.71699176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51375545 eV energy without entropy = -383.56374411 energy(sigma->0) = -383.53041834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9537955E-05 (-0.3698091E-07) number of electron 184.0000045 magnetization augmentation part 6.1476934 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.58785767 -Hartree energ DENC = -20158.29309040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14695351 PAW double counting = 18917.95108744 -18773.48368992 entropy T*S EENTRO = 0.04999575 eigenvalues EBANDS = -2133.71458464 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51376499 eV energy without entropy = -383.56376074 energy(sigma->0) = -383.53043024 -------------------------------------------------------------------------------------------------------- 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 -57.4300 3 -57.9720 4 -57.6493 5 -57.5643 6 -58.0248 7 -93.0746 8 -93.5279 9 -93.0590 10 -92.7930 11 -92.7833 12 -93.1733 13 -93.5761 14 -93.1401 15 -92.8336 16 -92.8014 17 -79.3755 18 -79.7196 19 -80.4376 20 -80.2506 21 -79.4962 22 -79.8095 23 -80.5021 24 -80.2959 25 -71.9838 26 -72.2377 27 -72.2542 28 -71.9494 29 -72.1623 30 -72.3418 31 -41.7070 32 -41.6141 33 -43.4171 34 -41.2271 35 -41.1832 36 -41.2858 37 -41.7685 38 -41.8039 39 -41.7409 40 -44.7587 41 -44.6919 42 -39.7659 43 -39.7382 44 -39.7003 45 -39.7710 46 -39.7304 47 -39.8125 48 -42.9295 49 -42.9448 50 -42.9201 51 -42.9701 52 -41.7673 53 -41.6774 54 -43.5360 55 -41.3697 56 -41.3074 57 -41.4459 58 -41.8187 59 -41.8490 60 -41.7980 61 -44.8259 62 -44.7397 63 -39.9205 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 5065.63091 3577.59077 5158.35330 590.07148 -453.04340 1366.85684 Hartree 7063.27658 5705.65375 7389.36709 491.56870 -380.02346 1323.85276 E(xc) -723.81265 -724.03170 -723.85308 0.27915 -0.29781 -0.11305 Local -14120.74923-11272.25948-14514.70711 -1073.62023 811.42326 -2692.52894 n-local -65.32150 -63.02023 -64.63295 0.02896 -0.27802 -1.22254 augment 10.96566 10.21237 10.07058 -0.36437 1.46775 -0.06167 Kinetic 2745.96597 2742.00095 2721.37090 -7.76241 20.70065 3.22458 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2814997 -11.0908276 -11.2685309 0.2012742 -0.0510151 0.0079733 in kB -2.0083292 -1.9743858 -2.0060205 0.0358308 -0.0090817 0.0014194 external PRESSURE = -1.9962452 kB Pullay 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-.407E-03 -.802E-04 -.749E+02 0.570E+02 -.445E+02 0.805E+02 -.611E+02 0.459E+02 -.567E+01 0.414E+01 -.147E+01 -.356E-03 0.271E-03 -.802E-04 -.695E+02 0.113E+02 0.646E+02 0.747E+02 -.979E+01 -.694E+02 -.515E+01 -.153E+01 0.478E+01 0.179E-03 0.727E-04 -.118E-03 -.344E+02 0.827E+02 -.331E+02 0.363E+02 -.881E+02 0.374E+02 -.195E+01 0.539E+01 -.431E+01 0.718E-04 -.135E-03 0.160E-03 ----------------------------------------------------------------------------------------------- 0.394E+02 -.586E+02 -.318E+02 -.924E-13 -.341E-12 0.128E-12 -.394E+02 0.586E+02 0.318E+02 0.158E-02 0.149E-02 0.592E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07491 10.58394 4.58480 0.005846 0.000514 0.002438 7.63444 7.98048 3.85228 -0.005138 -0.002047 0.001483 3.72819 9.15936 3.10383 -0.003042 0.002735 -0.000310 19.73033 12.73294 7.60531 0.002620 0.000978 -0.003777 16.83239 11.57861 7.62262 -0.000672 -0.002476 0.007575 18.23231 15.47485 7.60336 -0.000848 0.009048 -0.002254 7.69290 9.84414 3.95766 -0.000471 -0.007197 -0.005378 4.67429 10.75351 3.36990 0.002938 -0.003500 0.000469 10.43724 10.82805 5.09812 -0.000766 -0.007357 0.002748 13.11296 9.53855 5.11054 -0.001104 0.000256 0.001902 10.86835 8.48579 6.96447 -0.000094 -0.000823 -0.000175 18.54561 11.45616 6.88675 0.002192 0.005216 -0.000950 19.65943 14.46552 6.93212 0.003478 0.006455 -0.000832 19.45551 8.40385 6.83265 0.002142 0.006578 0.003434 17.50810 6.37584 5.77657 -0.001229 0.004909 -0.000807 17.35521 7.29348 8.70127 -0.001306 -0.003837 0.003506 8.07138 10.50709 2.49100 -0.006649 -0.003612 -0.009074 8.89298 10.24839 5.02154 0.005360 -0.002304 -0.001561 5.40962 11.26912 1.95550 -0.003788 -0.001840 -0.004508 3.61443 11.97643 3.77411 -0.004138 -0.000573 0.008064 18.47841 11.62135 5.24181 -0.000551 -0.005914 0.007184 19.13753 9.96133 7.25133 0.008813 -0.007840 0.003105 19.53249 14.25028 5.27512 0.012535 -0.004015 -0.002626 21.08744 15.29360 7.16726 -0.002425 0.005460 -0.004384 11.47992 9.57019 5.72298 0.000623 -0.000833 0.004770 9.99411 9.24171 8.24570 0.001262 0.002452 0.005458 13.77209 11.13285 5.20354 0.012582 0.002877 -0.013601 18.09500 7.35995 7.10412 0.001169 0.003834 0.001726 18.41082 7.66858 10.00605 -0.002077 0.005756 0.001810 18.55941 5.12205 5.21722 -0.001865 -0.006624 0.005515 5.72687 10.01143 5.46200 -0.001122 0.002847 -0.003774 6.31053 11.60051 4.94744 0.000623 0.001150 -0.004134 7.30515 10.90846 2.02936 0.004126 -0.001014 -0.000838 7.47972 7.52074 4.83983 -0.001873 -0.004927 0.003256 8.58588 7.59981 3.45083 0.001694 -0.003031 0.000320 6.83111 7.63836 3.18204 -0.001754 0.000904 0.000128 2.93263 9.28313 2.35301 -0.000402 0.002162 0.000295 3.26218 8.80442 4.03660 -0.002154 0.002865 0.000277 4.40040 8.36331 2.74958 -0.001697 -0.003255 -0.000521 4.85482 11.73200 1.30784 -0.000078 0.000294 0.001656 2.76268 11.72923 4.16494 0.005107 -0.002810 -0.000252 10.92879 11.22752 3.75034 0.003881 0.004506 -0.004168 10.40308 12.00466 6.01411 -0.001272 0.003134 0.002367 13.83262 8.49025 5.89895 0.000739 -0.007821 0.000510 13.17572 9.19234 3.65877 -0.000249 -0.001926 -0.001613 9.92361 7.50265 6.36090 0.002956 0.000872 -0.002753 12.05207 7.80075 7.55432 0.001301 -0.000586 -0.002633 9.04557 9.57154 8.08198 -0.003368 -0.003839 -0.004257 10.47404 9.84982 8.90596 -0.005501 -0.003242 -0.005749 14.45775 11.43198 4.51321 -0.004268 -0.004855 0.004479 13.94754 11.57648 6.10200 0.004562 0.003868 0.012203 19.60682 12.76364 8.70147 0.001644 0.002591 0.003507 20.75246 12.35740 7.41854 -0.001347 0.007071 -0.002167 18.84664 12.46881 4.91436 0.002215 0.004011 -0.002425 16.83693 11.37967 8.70489 -0.005835 0.002651 0.000570 16.17006 10.83988 7.14583 -0.002442 -0.002829 0.003360 16.39946 12.57773 7.45987 -0.004356 0.000159 0.000684 18.20962 16.48355 7.16239 -0.000310 -0.003116 0.002059 18.29401 15.58522 8.69755 0.000901 0.001564 -0.002518 17.27039 14.99161 7.37546 -0.004485 0.001606 0.001467 19.77196 14.99859 4.70592 0.004465 0.001909 -0.002121 21.09868 15.99394 7.83691 -0.002040 0.004265 0.003224 19.80142 8.30228 5.38130 0.000031 0.001485 0.004014 20.63096 7.99563 7.65464 0.000507 0.000022 0.002470 16.25511 5.73566 6.26943 -0.002116 0.003720 0.000346 17.26350 7.23269 4.58268 -0.000782 0.001249 0.000034 16.23890 8.28108 8.79448 -0.002900 -0.006611 0.001399 16.83910 5.90472 8.87697 0.004174 -0.002414 -0.001937 18.60857 8.64071 10.22976 -0.003718 -0.005296 -0.004402 19.22179 7.08691 10.20248 -0.000269 0.001105 0.001445 19.29769 5.34299 4.55309 -0.002959 0.001556 -0.005458 18.84570 4.36597 5.83558 -0.007028 0.003733 -0.009296 ----------------------------------------------------------------------------------- total drift: -0.000609 -0.012846 -0.004609 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5137649880 eV energy without entropy= -383.5637607426 energy(sigma->0) = -383.53043024 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 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 0.983 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 1.949 14 0.673 0.966 0.275 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.237 1.896 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 4.199 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 3.212 28 0.975 2.195 0.006 3.176 29 0.961 2.241 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): 735.587 User time (sec): 655.378 System time (sec): 80.209 Elapsed time (sec): 736.434 Maximum memory used (kb): 1304564. Average memory used (kb): N/A Minor page faults: 398869 Major page faults: 0 Voluntary context switches: 13691