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 01:22:55 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 36 1.10 35 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) 0.202493190 0.529203900 0.305654580 0.254479800 0.399029860 0.256819480 0.124270660 0.457971460 0.206922060 0.657677650 0.636645890 0.507013390 0.561076930 0.578927970 0.508191100 0.607744980 0.773752430 0.506892470 0.256421050 0.492203620 0.263846730 0.155810680 0.537669850 0.224646510 0.347910100 0.541413520 0.339868530 0.437100510 0.476921520 0.340705560 0.362282870 0.424285540 0.464294290 0.618185590 0.572817460 0.459118450 0.655321220 0.723281010 0.462137800 0.648519640 0.420198610 0.455517440 0.583598760 0.318791360 0.385112160 0.578507120 0.364670380 0.580067410 0.269038530 0.525343520 0.166059140 0.296442500 0.512409840 0.334759240 0.180321600 0.563450010 0.130359480 0.120482820 0.598813340 0.251624570 0.615950780 0.581062790 0.349456680 0.637927780 0.498065940 0.483433620 0.651100510 0.712508120 0.351666500 0.702900500 0.764688860 0.477813070 0.382669300 0.478515610 0.381532820 0.333136120 0.462080600 0.549713860 0.459073080 0.556633650 0.346897230 0.603164960 0.368000680 0.473618580 0.613691430 0.383429900 0.667076940 0.618644770 0.256100860 0.347816820 0.190896680 0.500571550 0.364120490 0.210355700 0.580027150 0.329819320 0.243507950 0.545425840 0.135282290 0.249324010 0.376029670 0.322646350 0.286195220 0.379980670 0.230063100 0.227704450 0.381919890 0.212144910 0.097753410 0.464162510 0.156865940 0.108737150 0.440224580 0.269110940 0.146679040 0.418163490 0.183306610 0.161826860 0.586599140 0.087197510 0.092091310 0.586457500 0.277666420 0.364291360 0.561376030 0.250040960 0.346769830 0.600223420 0.400930660 0.461083280 0.424512080 0.393252820 0.439190140 0.459615680 0.243928870 0.330790100 0.375136010 0.424058870 0.401736860 0.390034820 0.503616990 0.301517610 0.478576140 0.538799110 0.349126520 0.492490410 0.593721160 0.481922250 0.571597490 0.300900410 0.464925980 0.578829190 0.406795720 0.653564210 0.638183390 0.580099560 0.691748340 0.617884000 0.494568890 0.628221880 0.623444190 0.327617840 0.561222930 0.568988170 0.580331880 0.539000780 0.541994350 0.476396700 0.546644500 0.628881070 0.497327300 0.606986050 0.824177710 0.477490430 0.609799440 0.779263720 0.579841970 0.575677940 0.749584230 0.491700070 0.659069580 0.749933320 0.313720820 0.703288890 0.799699020 0.522459050 0.660047180 0.415114890 0.358753720 0.687702620 0.399779530 0.510319740 0.541838060 0.286791430 0.417957470 0.575449260 0.361635240 0.305510280 0.541290730 0.414049290 0.586303120 0.561305790 0.295224220 0.591797200 0.620283850 0.432035620 0.681977820 0.640728830 0.354347120 0.680171380 0.643252410 0.267152350 0.303528890 0.628183450 0.218298700 0.389028010 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) 0.20249319 0.52920390 0.30565458 0.25447980 0.39902986 0.25681948 0.12427066 0.45797146 0.20692206 0.65767765 0.63664589 0.50701339 0.56107693 0.57892797 0.50819110 0.60774498 0.77375243 0.50689247 0.25642105 0.49220362 0.26384673 0.15581068 0.53766985 0.22464651 0.34791010 0.54141352 0.33986853 0.43710051 0.47692152 0.34070556 0.36228287 0.42428554 0.46429429 0.61818559 0.57281746 0.45911845 0.65532122 0.72328101 0.46213780 0.64851964 0.42019861 0.45551744 0.58359876 0.31879136 0.38511216 0.57850712 0.36467038 0.58006741 0.26903853 0.52534352 0.16605914 0.29644250 0.51240984 0.33475924 0.18032160 0.56345001 0.13035948 0.12048282 0.59881334 0.25162457 0.61595078 0.58106279 0.34945668 0.63792778 0.49806594 0.48343362 0.65110051 0.71250812 0.35166650 0.70290050 0.76468886 0.47781307 0.38266930 0.47851561 0.38153282 0.33313612 0.46208060 0.54971386 0.45907308 0.55663365 0.34689723 0.60316496 0.36800068 0.47361858 0.61369143 0.38342990 0.66707694 0.61864477 0.25610086 0.34781682 0.19089668 0.50057155 0.36412049 0.21035570 0.58002715 0.32981932 0.24350795 0.54542584 0.13528229 0.24932401 0.37602967 0.32264635 0.28619522 0.37998067 0.23006310 0.22770445 0.38191989 0.21214491 0.09775341 0.46416251 0.15686594 0.10873715 0.44022458 0.26911094 0.14667904 0.41816349 0.18330661 0.16182686 0.58659914 0.08719751 0.09209131 0.58645750 0.27766642 0.36429136 0.56137603 0.25004096 0.34676983 0.60022342 0.40093066 0.46108328 0.42451208 0.39325282 0.43919014 0.45961568 0.24392887 0.33079010 0.37513601 0.42405887 0.40173686 0.39003482 0.50361699 0.30151761 0.47857614 0.53879911 0.34912652 0.49249041 0.59372116 0.48192225 0.57159749 0.30090041 0.46492598 0.57882919 0.40679572 0.65356421 0.63818339 0.58009956 0.69174834 0.61788400 0.49456889 0.62822188 0.62344419 0.32761784 0.56122293 0.56898817 0.58033188 0.53900078 0.54199435 0.47639670 0.54664450 0.62888107 0.49732730 0.60698605 0.82417771 0.47749043 0.60979944 0.77926372 0.57984197 0.57567794 0.74958423 0.49170007 0.65906958 0.74993332 0.31372082 0.70328889 0.79969902 0.52245905 0.66004718 0.41511489 0.35875372 0.68770262 0.39977953 0.51031974 0.54183806 0.28679143 0.41795747 0.57544926 0.36163524 0.30551028 0.54129073 0.41404929 0.58630312 0.56130579 0.29522422 0.59179720 0.62028385 0.43203562 0.68197782 0.64072883 0.35434712 0.68017138 0.64325241 0.26715235 0.30352889 0.62818345 0.21829870 0.38902801 position of ions in cartesian coordinates (Angst): 6.07479570 10.58407800 4.58481870 7.63439400 7.98059720 3.85229220 3.72811980 9.15942920 3.10383090 19.73032950 12.73291780 7.60520085 16.83230790 11.57855940 7.62286650 18.23234940 15.47504860 7.60338705 7.69263150 9.84407240 3.95770095 4.67432040 10.75339700 3.36969765 10.43730300 10.82827040 5.09802795 13.11301530 9.53843040 5.11058340 10.86848610 8.48571080 6.96441435 18.54556770 11.45634920 6.88677675 19.65963660 14.46562020 6.93206700 19.45558920 8.40397220 6.83276160 17.50796280 6.37582720 5.77668240 17.35521360 7.29340760 8.70101115 8.07115590 10.50687040 2.49088710 8.89327500 10.24819680 5.02138860 5.40964800 11.26900020 1.95539220 3.61448460 11.97626680 3.77436855 18.47852340 11.62125580 5.24185020 19.13783340 9.96131880 7.25150430 19.53301530 14.25016240 5.27499750 21.08701500 15.29377720 7.16719605 11.48007900 9.57031220 5.72299230 9.99408360 9.24161200 8.24570790 13.77219240 11.13267300 5.20345845 18.09494880 7.36001360 7.10427870 18.41074290 7.66859800 10.00615410 18.55934310 5.12201720 5.21725230 5.72690040 10.01143100 5.46180735 6.31067100 11.60054300 4.94728980 7.30523850 10.90851680 2.02923435 7.47972030 7.52059340 4.83969525 8.58585660 7.59961340 3.45094650 6.83113350 7.63839780 3.18217365 2.93260230 9.28325020 2.35298910 3.26211450 8.80449160 4.03666410 4.40037120 8.36326980 2.74959915 4.85480580 11.73198280 1.30796265 2.76273930 11.72915000 4.16499630 10.92874080 11.22752060 3.75061440 10.40309490 12.00446840 6.01395990 13.83249840 8.49024160 5.89879230 13.17570420 9.19231360 3.65893305 9.92370300 7.50272020 6.36088305 12.05210580 7.80069640 7.55425485 9.04552830 9.57152280 8.08198665 10.47379560 9.84980820 8.90581740 14.45766750 11.43194980 4.51350615 13.94777940 11.57658380 6.10193580 19.60692630 12.76366780 8.70149340 20.75245020 12.35768000 7.41853335 18.84665640 12.46888380 4.91426760 16.83668790 11.37976340 8.70497820 16.17002340 10.83988700 7.14595050 16.39933500 12.57762140 7.45990950 18.20958150 16.48355420 7.16235645 18.29398320 15.58527440 8.69762955 17.27033820 14.99168460 7.37550105 19.77208740 14.99866640 4.70581230 21.09866670 15.99398040 7.83688575 19.80141540 8.30229780 5.38130580 20.63107860 7.99559060 7.65479610 16.25514180 5.73582860 6.26936205 17.26347780 7.23270480 4.58265420 16.23872190 8.28098580 8.79454680 16.83917370 5.90448440 8.87695800 18.60851550 8.64071240 10.22966730 19.22186490 7.08694240 10.20257070 19.29757230 5.34304700 4.55293335 18.84550350 4.36597400 5.83542015 -------------------------------------------------------------------------------------------------------- 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 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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 2377 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) : 0.1447280E+04 (-0.4419408E+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 = 13801.57760829 -Hartree energ DENC = -19320.16424729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72817251 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02407295 eigenvalues EBANDS = -1103.73584330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.27971535 eV energy without entropy = 1447.25564239 energy(sigma->0) = 1447.27169103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223105E+04 (-0.1145940E+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 = 13801.57760829 -Hartree energ DENC = -19320.16424729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72817251 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03579355 eigenvalues EBANDS = -2326.85221042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.17506882 eV energy without entropy = 224.13927527 energy(sigma->0) = 224.16313764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872676E+03 (-0.5838330E+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 = 13801.57760829 -Hartree energ DENC = -19320.16424729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72817251 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03463758 eigenvalues EBANDS = -2914.11869331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.09257003 eV energy without entropy = -363.12720761 energy(sigma->0) = -363.10411589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7043122E+02 (-0.7015540E+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 = 13801.57760829 -Hartree energ DENC = -19320.16424729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72817251 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03917316 eigenvalues EBANDS = -2984.55445103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.52379217 eV energy without entropy = -433.56296533 energy(sigma->0) = -433.53684989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572134E+01 (-0.1569638E+01) number of electron 184.0000061 magnetization augmentation part 8.2866472 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 = 13801.57760829 -Hartree energ DENC = -19320.16424729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72817251 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03940225 eigenvalues EBANDS = -2986.12681441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09592647 eV energy without entropy = -435.13532872 energy(sigma->0) = -435.10906055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599272E+02 (-0.1480779E+02) number of electron 184.0000046 magnetization augmentation part 6.3926373 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 = 13801.57760829 -Hartree energ DENC = -19749.02611788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04475692 PAW double counting = 10122.12142154 -9976.63080762 entropy T*S EENTRO = 0.04802457 eigenvalues EBANDS = -2531.47979718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10320576 eV energy without entropy = -389.15123033 energy(sigma->0) = -389.11921395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3474818E+01 (-0.1349572E+01) number of electron 184.0000043 magnetization augmentation part 6.0999543 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10654E+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 = 13801.57760829 -Hartree energ DENC = -19891.87682707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.26697444 PAW double counting = 15016.58587267 -14871.81610382 entropy T*S EENTRO = 0.02848584 eigenvalues EBANDS = -2392.63610406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62838812 eV energy without entropy = -385.65687395 energy(sigma->0) = -385.63788340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1477672E+01 (-0.2092827E+00) number of electron 184.0000044 magnetization augmentation part 6.1967594 magnetization Broyden mixing: rms(total) = 0.43221E+00 rms(broyden)= 0.43214E+00 rms(prec ) = 0.45179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4752 2.2747 1.0754 1.0754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -19965.02267659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.25726951 PAW double counting = 17233.38486601 -17088.82499922 entropy T*S EENTRO = 0.04088824 eigenvalues EBANDS = -2321.80537757 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15071574 eV energy without entropy = -384.19160397 energy(sigma->0) = -384.16434515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5434662E+00 (-0.1677458E+00) number of electron 184.0000044 magnetization augmentation part 6.1677438 magnetization Broyden mixing: rms(total) = 0.13791E+00 rms(broyden)= 0.13774E+00 rms(prec ) = 0.15675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3065 2.2894 1.0831 0.9267 0.9267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20047.92771634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46871470 PAW double counting = 18919.19541001 -18774.94516567 entropy T*S EENTRO = 0.02555697 eigenvalues EBANDS = -2242.24336306 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60724949 eV energy without entropy = -383.63280647 energy(sigma->0) = -383.61576848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6313004E-01 (-0.3698941E-01) number of electron 184.0000043 magnetization augmentation part 6.1601213 magnetization Broyden mixing: rms(total) = 0.10415E+00 rms(broyden)= 0.10396E+00 rms(prec ) = 0.12093E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1890 2.3094 1.0966 1.0225 0.7583 0.7583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20064.00484236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.88102687 PAW double counting = 18976.52787248 -18832.24631000 entropy T*S EENTRO = 0.03153035 eigenvalues EBANDS = -2226.55271068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54411945 eV energy without entropy = -383.57564980 energy(sigma->0) = -383.55462957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2948465E-01 (-0.1993409E-01) number of electron 184.0000044 magnetization augmentation part 6.1555572 magnetization Broyden mixing: rms(total) = 0.95793E-01 rms(broyden)= 0.95610E-01 rms(prec ) = 0.11325E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1792 2.2487 1.3254 1.0981 1.0981 0.9138 0.3909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20073.14808890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09249703 PAW double counting = 19001.69344479 -18857.38788726 entropy T*S EENTRO = 0.04144820 eigenvalues EBANDS = -2217.62536256 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51463480 eV energy without entropy = -383.55608300 energy(sigma->0) = -383.52845087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2103544E-01 (-0.2439386E-01) number of electron 184.0000043 magnetization augmentation part 6.1590167 magnetization Broyden mixing: rms(total) = 0.88134E-01 rms(broyden)= 0.87872E-01 rms(prec ) = 0.10146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1315 2.0605 1.8914 1.0629 1.0629 0.7520 0.7520 0.3391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20087.96876311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32102176 PAW double counting = 18984.44063899 -18840.07675543 entropy T*S EENTRO = 0.04443361 eigenvalues EBANDS = -2203.07348907 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49359936 eV energy without entropy = -383.53803298 energy(sigma->0) = -383.50841057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1465131E-01 (-0.1732250E-01) number of electron 184.0000044 magnetization augmentation part 6.1541719 magnetization Broyden mixing: rms(total) = 0.74491E-01 rms(broyden)= 0.74214E-01 rms(prec ) = 0.87454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1092 2.1337 2.1337 1.0912 1.0912 0.7869 0.7869 0.4248 0.4248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20098.01752767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50627004 PAW double counting = 18974.82609084 -18830.43849003 entropy T*S EENTRO = 0.04594746 eigenvalues EBANDS = -2193.22055258 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47894806 eV energy without entropy = -383.52489552 energy(sigma->0) = -383.49426388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1393827E-01 (-0.6150433E-02) number of electron 184.0000043 magnetization augmentation part 6.1528765 magnetization Broyden mixing: rms(total) = 0.42513E-01 rms(broyden)= 0.42323E-01 rms(prec ) = 0.52712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2039 2.5753 2.5753 1.0963 1.0963 0.9375 0.9375 0.8401 0.3885 0.3885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20109.57008049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69942570 PAW double counting = 18969.01214363 -18824.59906386 entropy T*S EENTRO = 0.04411361 eigenvalues EBANDS = -2181.87086228 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46500979 eV energy without entropy = -383.50912340 energy(sigma->0) = -383.47971433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2562979E-02 (-0.2061934E-02) number of electron 184.0000044 magnetization augmentation part 6.1503113 magnetization Broyden mixing: rms(total) = 0.32405E-01 rms(broyden)= 0.32255E-01 rms(prec ) = 0.39394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2093 2.9153 2.6130 1.1299 1.1299 1.0700 0.9253 0.9253 0.5625 0.4112 0.4112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20126.98908100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95294574 PAW double counting = 18947.45219564 -18803.00392018 entropy T*S EENTRO = 0.04507177 eigenvalues EBANDS = -2164.73897267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46244681 eV energy without entropy = -383.50751858 energy(sigma->0) = -383.47747073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4516078E-02 (-0.1279471E-02) number of electron 184.0000043 magnetization augmentation part 6.1494121 magnetization Broyden mixing: rms(total) = 0.20280E-01 rms(broyden)= 0.20220E-01 rms(prec ) = 0.25827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2198 3.3640 2.5246 1.1567 1.1567 0.9747 0.9747 0.9781 0.7410 0.7410 0.4035 0.4035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20135.14318905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04599718 PAW double counting = 18933.14254126 -18788.68644648 entropy T*S EENTRO = 0.04648505 eigenvalues EBANDS = -2156.69166474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46696289 eV energy without entropy = -383.51344794 energy(sigma->0) = -383.48245790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6791546E-02 (-0.2649055E-03) number of electron 184.0000043 magnetization augmentation part 6.1487348 magnetization Broyden mixing: rms(total) = 0.16483E-01 rms(broyden)= 0.16443E-01 rms(prec ) = 0.20574E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2451 3.6412 2.5073 1.0258 1.0258 1.3154 1.2064 1.2064 0.8177 0.8177 0.5555 0.4112 0.4112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20141.63604531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09846110 PAW double counting = 18919.95466675 -18775.49216945 entropy T*S EENTRO = 0.04846150 eigenvalues EBANDS = -2150.26644291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47375444 eV energy without entropy = -383.52221593 energy(sigma->0) = -383.48990827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.9652233E-02 (-0.3417370E-03) number of electron 184.0000043 magnetization augmentation part 6.1476315 magnetization Broyden mixing: rms(total) = 0.14581E-01 rms(broyden)= 0.14537E-01 rms(prec ) = 0.17477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2400 3.7507 2.5298 1.4237 1.4237 1.0525 1.0525 0.9909 0.9909 0.7633 0.7633 0.5601 0.4091 0.4091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20147.89200374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13876900 PAW double counting = 18912.89339624 -18768.43091295 entropy T*S EENTRO = 0.05090714 eigenvalues EBANDS = -2144.06287624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48340667 eV energy without entropy = -383.53431380 energy(sigma->0) = -383.50037571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6224296E-02 (-0.3510868E-03) number of electron 184.0000043 magnetization augmentation part 6.1484412 magnetization Broyden mixing: rms(total) = 0.12126E-01 rms(broyden)= 0.12095E-01 rms(prec ) = 0.13756E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2523 4.0551 2.5536 1.9409 1.3720 1.0431 1.0431 1.0108 1.0108 0.8113 0.8113 0.4099 0.4099 0.5303 0.5303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20150.42787851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14028758 PAW double counting = 18911.18153412 -18766.71769859 entropy T*S EENTRO = 0.04982957 eigenvalues EBANDS = -2141.53501903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48963096 eV energy without entropy = -383.53946054 energy(sigma->0) = -383.50624082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4607494E-02 (-0.1021292E-03) number of electron 184.0000043 magnetization augmentation part 6.1483965 magnetization Broyden mixing: rms(total) = 0.15183E-01 rms(broyden)= 0.15176E-01 rms(prec ) = 0.16462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2702 4.5824 2.5399 2.0666 0.9611 0.9611 1.2145 1.0584 1.0584 0.8188 0.8188 0.8131 0.8131 0.5280 0.4097 0.4097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20152.86443662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15095315 PAW double counting = 18911.31649895 -18766.85208016 entropy T*S EENTRO = 0.04953683 eigenvalues EBANDS = -2139.11402450 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49423846 eV energy without entropy = -383.54377529 energy(sigma->0) = -383.51075074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.1418609E-02 (-0.2097335E-03) number of electron 184.0000043 magnetization augmentation part 6.1485040 magnetization Broyden mixing: rms(total) = 0.14412E-01 rms(broyden)= 0.14390E-01 rms(prec ) = 0.16346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3252 4.9637 2.7489 2.3724 1.3834 1.1986 1.1986 1.1101 1.1101 0.6956 0.6956 0.8307 0.8307 0.6224 0.6224 0.4095 0.4095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20154.31105702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16157430 PAW double counting = 18909.16805618 -18764.70222388 entropy T*S EENTRO = 0.05065961 eigenvalues EBANDS = -2137.68198014 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49565707 eV energy without entropy = -383.54631667 energy(sigma->0) = -383.51254360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7021774E-02 (-0.1896796E-03) number of electron 184.0000044 magnetization augmentation part 6.1479538 magnetization Broyden mixing: rms(total) = 0.77986E-02 rms(broyden)= 0.77594E-02 rms(prec ) = 0.85788E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 5.8036 2.8030 2.4415 1.3282 1.2710 1.2710 0.9910 0.9910 0.9955 0.9955 0.7336 0.7336 0.6156 0.6156 0.4095 0.4095 0.5665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20156.07918882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16038524 PAW double counting = 18915.84716691 -18771.38245310 entropy T*S EENTRO = 0.04961242 eigenvalues EBANDS = -2135.91751538 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50267884 eV energy without entropy = -383.55229126 energy(sigma->0) = -383.51921631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2434028E-02 (-0.2593647E-04) number of electron 184.0000043 magnetization augmentation part 6.1478205 magnetization Broyden mixing: rms(total) = 0.60896E-02 rms(broyden)= 0.60833E-02 rms(prec ) = 0.68062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3662 6.1931 2.9904 2.3992 1.2520 1.2520 1.3525 1.1079 1.1079 1.0913 1.0913 0.6535 0.6535 0.6990 0.6990 0.6145 0.6145 0.4095 0.4095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20156.94479281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16214098 PAW double counting = 18916.29177603 -18771.82611610 entropy T*S EENTRO = 0.04964000 eigenvalues EBANDS = -2135.05707486 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50511287 eV energy without entropy = -383.55475287 energy(sigma->0) = -383.52165954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2460565E-02 (-0.1096001E-04) number of electron 184.0000043 magnetization augmentation part 6.1478865 magnetization Broyden mixing: rms(total) = 0.36026E-02 rms(broyden)= 0.35999E-02 rms(prec ) = 0.40626E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4154 6.5268 3.0772 2.1937 2.1937 1.4531 1.4531 1.1587 1.1587 0.9830 0.9830 0.6858 0.6858 0.9161 0.7339 0.6441 0.6441 0.4095 0.4095 0.5827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20157.43539712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15893532 PAW double counting = 18916.62833928 -18772.16197417 entropy T*S EENTRO = 0.04982647 eigenvalues EBANDS = -2134.56661710 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50757343 eV energy without entropy = -383.55739990 energy(sigma->0) = -383.52418226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2885094E-02 (-0.3912291E-04) number of electron 184.0000043 magnetization augmentation part 6.1481129 magnetization Broyden mixing: rms(total) = 0.42560E-02 rms(broyden)= 0.42340E-02 rms(prec ) = 0.47340E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4549 7.1522 3.3751 2.3264 2.3264 1.3454 1.3454 1.1178 1.1178 1.1539 1.1539 0.6697 0.6697 0.9093 0.9093 0.7655 0.6793 0.6793 0.4095 0.4095 0.5834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20157.79675875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15441968 PAW double counting = 18917.88567781 -18773.41818978 entropy T*S EENTRO = 0.05021551 eigenvalues EBANDS = -2134.20513688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51045853 eV energy without entropy = -383.56067404 energy(sigma->0) = -383.52719703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1371873E-02 (-0.8389829E-05) number of electron 184.0000043 magnetization augmentation part 6.1479281 magnetization Broyden mixing: rms(total) = 0.21446E-02 rms(broyden)= 0.21409E-02 rms(prec ) = 0.23504E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 7.5176 3.5940 2.3735 2.3735 1.5333 1.2765 1.2765 1.0678 1.0678 1.0841 1.0841 0.9176 0.9176 0.6747 0.6747 0.6717 0.6717 0.4095 0.4095 0.6475 0.5873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20158.03889772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15252061 PAW double counting = 18918.10484466 -18773.63751374 entropy T*S EENTRO = 0.05012547 eigenvalues EBANDS = -2133.96222356 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51183040 eV energy without entropy = -383.56195587 energy(sigma->0) = -383.52853889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6942099E-03 (-0.3561620E-05) number of electron 184.0000043 magnetization augmentation part 6.1478480 magnetization Broyden mixing: rms(total) = 0.12318E-02 rms(broyden)= 0.12298E-02 rms(prec ) = 0.13975E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4856 7.6288 3.9507 2.2216 2.2216 1.9380 1.3557 1.3557 1.1394 1.1394 1.1266 1.1266 0.9469 0.9469 0.6759 0.6759 0.4095 0.4095 0.6687 0.6687 0.7461 0.7461 0.5859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20158.14246520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15193735 PAW double counting = 18918.36612307 -18773.89890062 entropy T*S EENTRO = 0.05005783 eigenvalues EBANDS = -2133.85859092 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51252461 eV energy without entropy = -383.56258244 energy(sigma->0) = -383.52921056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5239818E-03 (-0.2546565E-05) number of electron 184.0000043 magnetization augmentation part 6.1478482 magnetization Broyden mixing: rms(total) = 0.78750E-03 rms(broyden)= 0.78419E-03 rms(prec ) = 0.89752E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5225 7.9785 4.2908 2.3611 2.3611 2.1632 1.3925 1.3925 1.1674 1.1674 1.1718 0.9645 0.9645 1.0481 1.0481 0.6759 0.6759 0.4095 0.4095 0.6741 0.6741 0.7365 0.7043 0.5868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20158.18688491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15101546 PAW double counting = 18918.85375203 -18774.38681694 entropy T*S EENTRO = 0.04995553 eigenvalues EBANDS = -2133.81338366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51304859 eV energy without entropy = -383.56300412 energy(sigma->0) = -383.52970044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3721813E-03 (-0.1569888E-05) number of electron 184.0000043 magnetization augmentation part 6.1478293 magnetization Broyden mixing: rms(total) = 0.84566E-03 rms(broyden)= 0.84420E-03 rms(prec ) = 0.93333E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5206 8.1885 4.5728 2.3342 2.3342 1.8377 1.8377 1.3822 1.3822 1.0692 1.0692 0.9191 0.9191 1.0033 1.0033 0.6763 0.6763 0.9168 0.9168 0.4095 0.4095 0.6755 0.6755 0.6991 0.5858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20158.24371932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15067313 PAW double counting = 18918.61730915 -18774.15048543 entropy T*S EENTRO = 0.04993500 eigenvalues EBANDS = -2133.75644719 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51342077 eV energy without entropy = -383.56335577 energy(sigma->0) = -383.53006577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1066621E-03 (-0.4330643E-06) number of electron 184.0000043 magnetization augmentation part 6.1478086 magnetization Broyden mixing: rms(total) = 0.57478E-03 rms(broyden)= 0.57393E-03 rms(prec ) = 0.63503E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5591 8.2354 4.9425 2.4336 2.4336 2.1447 2.1447 1.3413 1.3413 1.1128 1.1128 1.1481 1.1481 0.6759 0.6759 0.9528 0.9528 0.9967 0.9967 0.4095 0.4095 0.6741 0.6741 0.7169 0.7169 0.5861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20158.26112402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15074872 PAW double counting = 18918.64649598 -18774.17970112 entropy T*S EENTRO = 0.04997016 eigenvalues EBANDS = -2133.73923105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51352744 eV energy without entropy = -383.56349760 energy(sigma->0) = -383.53018416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1258100E-03 (-0.6553354E-06) number of electron 184.0000043 magnetization augmentation part 6.1477861 magnetization Broyden mixing: rms(total) = 0.69053E-03 rms(broyden)= 0.68948E-03 rms(prec ) = 0.75298E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5927 8.4905 5.5260 2.8368 2.6074 1.9019 1.9019 1.5158 1.5158 1.2007 1.2007 1.0840 1.0840 1.1377 0.9610 0.9610 0.6760 0.6760 0.9530 0.9530 0.4095 0.4095 0.6733 0.6733 0.7377 0.7377 0.5861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20158.26464710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15050568 PAW double counting = 18918.58557274 -18774.11881462 entropy T*S EENTRO = 0.04999141 eigenvalues EBANDS = -2133.73557525 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51365325 eV energy without entropy = -383.56364466 energy(sigma->0) = -383.53031705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7005312E-04 (-0.2939335E-06) number of electron 184.0000043 magnetization augmentation part 6.1477917 magnetization Broyden mixing: rms(total) = 0.25422E-03 rms(broyden)= 0.25212E-03 rms(prec ) = 0.27582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5856 8.4875 5.7027 2.9065 2.6489 1.9166 1.9166 1.5232 1.5232 1.3271 1.3271 1.1003 1.1003 1.1411 0.6760 0.6760 0.9639 0.9639 0.4095 0.4095 0.8968 0.8968 0.8283 0.8283 0.6733 0.6733 0.5860 0.7096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20158.27565292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15041727 PAW double counting = 18918.38142320 -18773.91459489 entropy T*S EENTRO = 0.04997866 eigenvalues EBANDS = -2133.72460851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51372330 eV energy without entropy = -383.56370196 energy(sigma->0) = -383.53038285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2093494E-04 (-0.1663841E-06) number of electron 184.0000043 magnetization augmentation part 6.1478019 magnetization Broyden mixing: rms(total) = 0.23526E-03 rms(broyden)= 0.23452E-03 rms(prec ) = 0.25321E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5927 8.5331 5.7897 2.7650 2.7650 2.3040 2.3040 1.5430 1.5430 1.1624 1.1624 1.2386 1.2386 0.6760 0.6760 0.9101 0.9101 0.9646 0.9646 1.0737 0.4095 0.4095 0.6733 0.6733 0.9216 0.9216 0.5860 0.7382 0.7382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20158.27759233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15033114 PAW double counting = 18918.29292359 -18773.82606459 entropy T*S EENTRO = 0.04998684 eigenvalues EBANDS = -2133.72264277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51374423 eV energy without entropy = -383.56373108 energy(sigma->0) = -383.53040652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2355752E-04 (-0.8224469E-07) number of electron 184.0000043 magnetization augmentation part 6.1478052 magnetization Broyden mixing: rms(total) = 0.97143E-04 rms(broyden)= 0.96789E-04 rms(prec ) = 0.11070E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6104 8.6333 6.1511 3.2489 2.4849 2.3849 2.3849 1.6394 1.6394 1.2141 1.2141 1.0319 1.0319 1.2118 1.1337 1.1337 0.6760 0.6760 0.9340 0.9340 0.9756 0.9756 0.4095 0.4095 0.6735 0.6735 0.5860 0.7625 0.7625 0.7162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20158.28416059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15034324 PAW double counting = 18918.27812435 -18773.81127709 entropy T*S EENTRO = 0.04998679 eigenvalues EBANDS = -2133.71609837 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51376779 eV energy without entropy = -383.56375458 energy(sigma->0) = -383.53043006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1282304E-04 (-0.7206142E-07) number of electron 184.0000043 magnetization augmentation part 6.1478121 magnetization Broyden mixing: rms(total) = 0.11051E-03 rms(broyden)= 0.11032E-03 rms(prec ) = 0.11885E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6148 8.6450 6.2978 3.3896 2.5228 2.5228 2.4834 1.5690 1.5690 1.2016 1.2016 1.2885 1.2885 1.1708 1.1708 0.6760 0.6760 0.9527 0.9527 0.9684 0.9684 1.0587 0.4095 0.4095 0.6734 0.6734 0.8127 0.8127 0.5860 0.7706 0.7231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20158.28929547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15039920 PAW double counting = 18918.26227289 -18773.79542487 entropy T*S EENTRO = 0.04999167 eigenvalues EBANDS = -2133.71103794 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51378062 eV energy without entropy = -383.56377229 energy(sigma->0) = -383.53044451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9061607E-05 (-0.2851964E-07) number of electron 184.0000043 magnetization augmentation part 6.1478121 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57760829 -Hartree energ DENC = -20158.29152550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15040538 PAW double counting = 18918.24171928 -18773.77485515 entropy T*S EENTRO = 0.04999242 eigenvalues EBANDS = -2133.70884000 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51378968 eV energy without entropy = -383.56378210 energy(sigma->0) = -383.53045382 -------------------------------------------------------------------------------------------------------- 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 -57.5922 2 -57.4301 3 -57.9729 4 -57.6496 5 -57.5645 6 -58.0245 7 -93.0750 8 -93.5284 9 -93.0579 10 -92.7915 11 -92.7830 12 -93.1740 13 -93.5762 14 -93.1396 15 -92.8333 16 -92.8008 17 -79.3753 18 -79.7184 19 -80.4388 20 -80.2504 21 -79.4967 22 -79.8085 23 -80.5022 24 -80.2981 25 -71.9827 26 -72.2368 27 -72.2532 28 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0.586E+02 0.318E+02 0.292E-03 -.542E-03 -.341E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07480 10.58408 4.58482 0.008725 -0.001902 -0.003413 7.63439 7.98060 3.85229 -0.001699 -0.007299 0.002226 3.72812 9.15943 3.10383 -0.001510 -0.001880 -0.000606 19.73033 12.73292 7.60520 0.000847 0.006470 0.001831 16.83231 11.57856 7.62287 0.000956 -0.000678 0.000159 18.23235 15.47505 7.60339 -0.003053 0.000579 -0.001167 7.69263 9.84407 3.95770 0.008841 -0.002400 -0.004825 4.67432 10.75340 3.36970 0.001393 -0.000328 0.006030 10.43730 10.82827 5.09803 -0.001348 -0.015254 0.005300 13.11302 9.53843 5.11058 -0.002153 0.004164 0.000856 10.86849 8.48571 6.96441 -0.001299 0.004526 0.001019 18.54557 11.45635 6.88678 0.004279 -0.004863 0.001890 19.65964 14.46562 6.93207 -0.009785 0.001813 -0.002001 19.45559 8.40397 6.83276 0.002581 0.001701 0.002384 17.50796 6.37583 5.77668 0.005195 0.007426 -0.004683 17.35521 7.29341 8.70101 -0.002326 -0.003799 0.013924 8.07116 10.50687 2.49089 -0.002585 -0.006508 -0.004604 8.89327 10.24820 5.02139 -0.002652 -0.003074 -0.005098 5.40965 11.26900 1.95539 -0.002411 -0.002784 -0.002911 3.61448 11.97627 3.77437 0.001328 0.000336 0.004343 18.47852 11.62126 5.24185 0.000932 0.000213 0.004200 19.13783 9.96132 7.25150 0.004522 0.002544 0.002168 19.53302 14.25016 5.27500 0.012050 -0.002522 -0.001971 21.08701 15.29378 7.16720 0.009086 0.008716 -0.004099 11.48008 9.57031 5.72299 -0.002814 -0.000940 0.006282 9.99408 9.24161 8.24571 -0.002308 -0.001287 0.000136 13.77219 11.13267 5.20346 0.006700 0.004823 0.002926 18.09495 7.36001 7.10428 0.004415 0.003920 -0.005486 18.41074 7.66860 10.00615 -0.001742 -0.000447 -0.001584 18.55934 5.12202 5.21725 -0.002895 0.001785 -0.001099 5.72690 10.01143 5.46181 -0.003028 0.001740 0.000214 6.31067 11.60054 4.94729 0.000078 0.003378 -0.002793 7.30524 10.90852 2.02923 -0.000045 0.000765 -0.002874 7.47972 7.52059 4.83970 -0.002512 -0.004413 0.004991 8.58586 7.59961 3.45095 -0.000410 -0.000452 0.000446 6.83113 7.63840 3.18217 -0.004076 0.000038 -0.002291 2.93260 9.28325 2.35299 -0.000636 0.001785 0.000251 3.26211 8.80449 4.03666 -0.001577 0.003688 -0.001125 4.40037 8.36327 2.74960 -0.003910 -0.001338 0.000185 4.85481 11.73198 1.30796 -0.002111 0.002366 -0.001677 2.76274 11.72915 4.16500 0.000654 -0.004481 0.001608 10.92874 11.22752 3.75061 0.006407 0.006882 -0.010674 10.40309 12.00447 6.01396 -0.001515 0.008167 0.005914 13.83250 8.49024 5.89879 0.002928 -0.010950 0.002917 13.17570 9.19231 3.65893 -0.000050 -0.002748 -0.004083 9.92370 7.50272 6.36088 0.002340 -0.000304 -0.003530 12.05211 7.80070 7.55425 0.002503 -0.001320 -0.002019 9.04553 9.57152 8.08199 -0.002306 -0.005159 -0.005060 10.47380 9.84981 8.90582 -0.001216 0.000481 -0.001175 14.45767 11.43195 4.51351 0.004879 -0.001940 -0.006862 13.94778 11.57658 6.10194 0.001845 -0.000388 0.007094 19.60693 12.76367 8.70149 0.001506 0.002575 -0.000006 20.75245 12.35768 7.41853 0.001844 0.004489 -0.003380 18.84666 12.46888 4.91427 -0.000050 -0.001808 0.000161 16.83669 11.37976 8.70498 -0.005257 0.001338 0.005796 16.17002 10.83989 7.14595 -0.002507 -0.003751 0.003374 16.39933 12.57762 7.45991 -0.004421 0.000836 0.000899 18.20958 16.48355 7.16236 -0.000297 0.001400 0.000924 18.29398 15.58527 8.69763 0.001336 0.002028 -0.003916 17.27034 14.99168 7.37550 -0.001153 0.003194 0.002112 19.77209 14.99867 4.70581 0.003967 0.000348 -0.001103 21.09867 15.99398 7.83689 -0.002234 0.005931 0.005085 19.80142 8.30230 5.38131 -0.000303 0.001424 0.005415 20.63108 7.99559 7.65480 -0.000814 0.000069 0.001398 16.25514 5.73583 6.26936 -0.005823 0.001772 0.002151 17.26348 7.23270 4.58265 -0.000650 0.000431 0.001679 16.23872 8.28099 8.79455 -0.001488 -0.008090 0.001023 16.83917 5.90448 8.87696 0.004928 -0.000051 -0.002462 18.60852 8.64071 10.22967 -0.003260 -0.003114 -0.003953 19.22186 7.08694 10.20257 -0.004308 0.003927 0.000203 19.29757 5.34305 4.55293 -0.006180 0.000266 -0.002049 18.84550 4.36597 5.83542 -0.004351 -0.002056 -0.004934 ----------------------------------------------------------------------------------- total drift: 0.000294 -0.010599 -0.004783 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5137896770 eV energy without entropy= -383.5637821000 energy(sigma->0) = -383.53045382 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.960 13 0.672 0.959 0.318 1.950 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 1.895 17 1.244 2.950 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 2.241 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 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 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 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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): 731.754 User time (sec): 648.227 System time (sec): 83.527 Elapsed time (sec): 733.829 Maximum memory used (kb): 1301388. Average memory used (kb): N/A Minor page faults: 484029 Major page faults: 0 Voluntary context switches: 13237