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 07:48:22 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 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.398 0.257- 36 1.10 34 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 0.509- 55 1.10 57 1.10 56 1.10 12 1.87 6 0.608 0.774 0.506- 58 1.10 60 1.10 59 1.10 13 1.88 7 0.256 0.491 0.263- 17 1.65 18 1.66 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.66 19 1.67 1 1.86 3 1.87 9 0.348 0.542 0.340- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.362 0.424 0.465- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.460- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.656 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.649 0.421 0.456- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.583 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.579 0.364 0.580- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.269 0.524 0.165- 33 0.99 7 1.65 18 0.297 0.512 0.334- 9 1.65 7 1.66 19 0.180 0.563 0.130- 40 0.97 8 1.67 20 0.121 0.598 0.253- 41 0.98 8 1.66 21 0.616 0.581 0.350- 54 0.97 12 1.66 22 0.639 0.499 0.485- 14 1.64 12 1.65 23 0.653 0.712 0.351- 61 0.97 13 1.68 24 0.703 0.767 0.477- 62 0.96 13 1.67 25 0.383 0.479 0.382- 10 1.75 9 1.75 11 1.76 26 0.333 0.461 0.549- 48 1.01 49 1.03 11 1.73 27 0.460 0.556 0.348- 51 1.00 50 1.04 10 1.73 28 0.603 0.369 0.474- 14 1.74 15 1.76 16 1.76 29 0.613 0.383 0.668- 70 1.01 69 1.03 16 1.72 30 0.618 0.257 0.347- 71 1.01 72 1.03 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.211 0.580 0.329- 1 1.10 33 0.243 0.546 0.134- 17 0.99 34 0.249 0.375 0.323- 2 1.10 35 0.286 0.379 0.230- 2 1.10 36 0.227 0.382 0.212- 2 1.10 37 0.098 0.465 0.157- 3 1.10 38 0.108 0.441 0.269- 3 1.10 39 0.146 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.585 0.278- 20 0.98 42 0.365 0.562 0.250- 9 1.48 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.49 45 0.439 0.459 0.244- 10 1.49 46 0.331 0.375 0.423- 11 1.49 47 0.402 0.390 0.503- 11 1.49 48 0.301 0.478 0.538- 26 1.01 49 0.349 0.493 0.593- 26 1.03 50 0.482 0.571 0.301- 27 1.04 51 0.466 0.579 0.407- 27 1.00 52 0.654 0.639 0.580- 4 1.10 53 0.692 0.619 0.494- 4 1.10 54 0.628 0.623 0.328- 21 0.97 55 0.560 0.569 0.581- 5 1.10 56 0.539 0.542 0.478- 5 1.10 57 0.546 0.628 0.498- 5 1.10 58 0.607 0.825 0.477- 6 1.10 59 0.610 0.780 0.579- 6 1.10 60 0.575 0.750 0.492- 6 1.10 61 0.660 0.750 0.313- 23 0.97 62 0.703 0.800 0.523- 24 0.96 63 0.660 0.415 0.360- 14 1.50 64 0.688 0.400 0.511- 14 1.49 65 0.542 0.288 0.418- 15 1.49 66 0.575 0.362 0.305- 15 1.49 67 0.541 0.413 0.587- 16 1.49 68 0.562 0.294 0.591- 16 1.49 69 0.620 0.432 0.681- 29 1.03 70 0.641 0.355 0.681- 29 1.01 71 0.642 0.267 0.303- 30 1.01 72 0.627 0.218 0.388- 30 1.03 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) 0.202802190 0.529286420 0.305113720 0.254234120 0.398308880 0.257188850 0.124129720 0.458137650 0.206997440 0.657735560 0.637469780 0.507043380 0.560947970 0.578749140 0.509044290 0.607609150 0.774214370 0.506287460 0.256432190 0.491469360 0.263123010 0.155953900 0.537561670 0.224502390 0.348116080 0.541502640 0.339664890 0.437456900 0.476738640 0.341089010 0.362430200 0.424123160 0.464503850 0.618299110 0.573104690 0.460095600 0.655522800 0.723925470 0.461661020 0.648746530 0.420526690 0.456470940 0.583429060 0.319438460 0.385406050 0.578519300 0.364114760 0.579993360 0.268763680 0.523612990 0.164621220 0.296884150 0.511581580 0.333539090 0.180062350 0.562858670 0.129858440 0.121060080 0.598427920 0.253134550 0.616154560 0.581032250 0.350091960 0.638754980 0.498604950 0.484572950 0.652816500 0.712139710 0.351096840 0.702568130 0.766554110 0.477317480 0.383027510 0.478865400 0.382168930 0.332705290 0.461486760 0.549499810 0.459596970 0.556283160 0.348369760 0.603167340 0.368533690 0.474002810 0.613404090 0.383102190 0.667599050 0.618214920 0.256775710 0.347119400 0.190883200 0.501062780 0.363558930 0.210634310 0.580264910 0.328693070 0.243484380 0.545511670 0.134431640 0.249024010 0.375190020 0.322932050 0.285969750 0.379268000 0.230469140 0.227434520 0.381787260 0.212253460 0.097665480 0.464748530 0.156874390 0.108385240 0.440804450 0.269207380 0.146189770 0.417828100 0.183422430 0.161517350 0.586953930 0.087231090 0.092079060 0.585467650 0.278321890 0.364655360 0.561844460 0.250440140 0.346545070 0.599967810 0.400795830 0.460948960 0.423594970 0.392827340 0.439121650 0.459473900 0.244319150 0.331129850 0.375211420 0.423293930 0.401964310 0.389811460 0.503136310 0.301285850 0.477679580 0.537868080 0.348633170 0.492777370 0.593374360 0.482469330 0.571422670 0.300632270 0.465560390 0.578653000 0.406688170 0.653915140 0.638836600 0.580235470 0.691846010 0.619223510 0.493882370 0.628240670 0.623033480 0.327753560 0.560497550 0.569445050 0.581257730 0.538919440 0.541584940 0.477585910 0.546226900 0.628409980 0.497512010 0.606797030 0.824781530 0.477351550 0.609989910 0.779674100 0.579329250 0.575312620 0.750187210 0.492073680 0.659716320 0.750022810 0.313260610 0.703016960 0.800362220 0.523046730 0.660159720 0.415456610 0.359592090 0.687919160 0.399663520 0.511251900 0.541639030 0.287845270 0.418004100 0.575355740 0.362113200 0.305391830 0.540742860 0.412548710 0.586751230 0.561892490 0.294191210 0.591371300 0.619908900 0.432403430 0.681174090 0.640592520 0.354720030 0.680608000 0.642397680 0.267210080 0.302637220 0.627464890 0.217734870 0.387789000 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) 0.20280219 0.52928642 0.30511372 0.25423412 0.39830888 0.25718885 0.12412972 0.45813765 0.20699744 0.65773556 0.63746978 0.50704338 0.56094797 0.57874914 0.50904429 0.60760915 0.77421437 0.50628746 0.25643219 0.49146936 0.26312301 0.15595390 0.53756167 0.22450239 0.34811608 0.54150264 0.33966489 0.43745690 0.47673864 0.34108901 0.36243020 0.42412316 0.46450385 0.61829911 0.57310469 0.46009560 0.65552280 0.72392547 0.46166102 0.64874653 0.42052669 0.45647094 0.58342906 0.31943846 0.38540605 0.57851930 0.36411476 0.57999336 0.26876368 0.52361299 0.16462122 0.29688415 0.51158158 0.33353909 0.18006235 0.56285867 0.12985844 0.12106008 0.59842792 0.25313455 0.61615456 0.58103225 0.35009196 0.63875498 0.49860495 0.48457295 0.65281650 0.71213971 0.35109684 0.70256813 0.76655411 0.47731748 0.38302751 0.47886540 0.38216893 0.33270529 0.46148676 0.54949981 0.45959697 0.55628316 0.34836976 0.60316734 0.36853369 0.47400281 0.61340409 0.38310219 0.66759905 0.61821492 0.25677571 0.34711940 0.19088320 0.50106278 0.36355893 0.21063431 0.58026491 0.32869307 0.24348438 0.54551167 0.13443164 0.24902401 0.37519002 0.32293205 0.28596975 0.37926800 0.23046914 0.22743452 0.38178726 0.21225346 0.09766548 0.46474853 0.15687439 0.10838524 0.44080445 0.26920738 0.14618977 0.41782810 0.18342243 0.16151735 0.58695393 0.08723109 0.09207906 0.58546765 0.27832189 0.36465536 0.56184446 0.25044014 0.34654507 0.59996781 0.40079583 0.46094896 0.42359497 0.39282734 0.43912165 0.45947390 0.24431915 0.33112985 0.37521142 0.42329393 0.40196431 0.38981146 0.50313631 0.30128585 0.47767958 0.53786808 0.34863317 0.49277737 0.59337436 0.48246933 0.57142267 0.30063227 0.46556039 0.57865300 0.40668817 0.65391514 0.63883660 0.58023547 0.69184601 0.61922351 0.49388237 0.62824067 0.62303348 0.32775356 0.56049755 0.56944505 0.58125773 0.53891944 0.54158494 0.47758591 0.54622690 0.62840998 0.49751201 0.60679703 0.82478153 0.47735155 0.60998991 0.77967410 0.57932925 0.57531262 0.75018721 0.49207368 0.65971632 0.75002281 0.31326061 0.70301696 0.80036222 0.52304673 0.66015972 0.41545661 0.35959209 0.68791916 0.39966352 0.51125190 0.54163903 0.28784527 0.41800410 0.57535574 0.36211320 0.30539183 0.54074286 0.41254871 0.58675123 0.56189249 0.29419121 0.59137130 0.61990890 0.43240343 0.68117409 0.64059252 0.35472003 0.68060800 0.64239768 0.26721008 0.30263722 0.62746489 0.21773487 0.38778900 position of ions in cartesian coordinates (Angst): 6.08406570 10.58572840 4.57670580 7.62702360 7.96617760 3.85783275 3.72389160 9.16275300 3.10496160 19.73206680 12.74939560 7.60565070 16.82843910 11.57498280 7.63566435 18.22827450 15.48428740 7.59431190 7.69296570 9.82938720 3.94684515 4.67861700 10.75123340 3.36753585 10.44348240 10.83005280 5.09497335 13.12370700 9.53477280 5.11633515 10.87290600 8.48246320 6.96755775 18.54897330 11.46209380 6.90143400 19.66568400 14.47850940 6.92491530 19.46239590 8.41053380 6.84706410 17.50287180 6.38876920 5.78109075 17.35557900 7.28229520 8.69990040 8.06291040 10.47225980 2.46931830 8.90652450 10.23163160 5.00308635 5.40187050 11.25717340 1.94787660 3.63180240 11.96855840 3.79701825 18.48463680 11.62064500 5.25137940 19.16264940 9.97209900 7.26859425 19.58449500 14.24279420 5.26645260 21.07704390 15.33108220 7.15976220 11.49082530 9.57730800 5.73253395 9.98115870 9.22973520 8.24249715 13.78790910 11.12566320 5.22554640 18.09502020 7.37067380 7.11004215 18.40212270 7.66204380 10.01398575 18.54644760 5.13551420 5.20679100 5.72649600 10.02125560 5.45338395 6.31902930 11.60529820 4.93039605 7.30453140 10.91023340 2.01647460 7.47072030 7.50380040 4.84398075 8.57909250 7.58536000 3.45703710 6.82303560 7.63574520 3.18380190 2.92996440 9.29497060 2.35311585 3.25155720 8.81608900 4.03811070 4.38569310 8.35656200 2.75133645 4.84552050 11.73907860 1.30846635 2.76237180 11.70935300 4.17482835 10.93966080 11.23688920 3.75660210 10.39635210 11.99935620 6.01193745 13.82846880 8.47189940 5.89241010 13.17364950 9.18947800 3.66478725 9.93389550 7.50422840 6.34940895 12.05892930 7.79622920 7.54704465 9.03857550 9.55359160 8.06802120 10.45899510 9.85554740 8.90061540 14.47407990 11.42845340 4.50948405 13.96681170 11.57306000 6.10032255 19.61745420 12.77673200 8.70353205 20.75538030 12.38447020 7.40823555 18.84722010 12.46066960 4.91630340 16.81492650 11.38890100 8.71886595 16.16758320 10.83169880 7.16378865 16.38680700 12.56819960 7.46268015 18.20391090 16.49563060 7.16027325 18.29969730 15.59348200 8.68993875 17.25937860 15.00374420 7.38110520 19.79148960 15.00045620 4.69890915 21.09050880 16.00724440 7.84570095 19.80479160 8.30913220 5.39388135 20.63757480 7.99327040 7.66877850 16.24917090 5.75690540 6.27006150 17.26067220 7.24226400 4.58087745 16.22228580 8.25097420 8.80126845 16.85677470 5.88382420 8.87056950 18.59726700 8.64806860 10.21761135 19.21777560 7.09440060 10.20912000 19.27193040 5.34420160 4.53955830 18.82394670 4.35469740 5.81683500 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2381 Maximum index for augmentation-charges 1423 (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) : 0.1446529E+04 (-0.4418430E+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 = 13780.42235809 -Hartree energ DENC = -19300.57118383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63419002 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02204843 eigenvalues EBANDS = -1102.82868769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1446.52867720 eV energy without entropy = 1446.50662877 energy(sigma->0) = 1446.52132772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1218924E+04 (-0.1141892E+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 = 13780.42235809 -Hartree energ DENC = -19300.57118383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63419002 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01575955 eigenvalues EBANDS = -2321.74634574 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.60473027 eV energy without entropy = 227.58897072 energy(sigma->0) = 227.59947709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5903234E+03 (-0.5869000E+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 = 13780.42235809 -Hartree energ DENC = -19300.57118383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63419002 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02610818 eigenvalues EBANDS = -2912.08011316 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.71868852 eV energy without entropy = -362.74479670 energy(sigma->0) = -362.72739125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7068597E+02 (-0.7041607E+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 = 13780.42235809 -Hartree energ DENC = -19300.57118383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63419002 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03892268 eigenvalues EBANDS = -2982.77890017 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.40466103 eV energy without entropy = -433.44358371 energy(sigma->0) = -433.41763525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1589117E+01 (-0.1586757E+01) number of electron 184.0000075 magnetization augmentation part 8.2807792 magnetization Broyden mixing: rms(total) = 0.42569E+01 rms(broyden)= 0.42545E+01 rms(prec ) = 0.44172E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -19300.57118383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63419002 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03922025 eigenvalues EBANDS = -2984.36831509 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.99377838 eV energy without entropy = -435.03299863 energy(sigma->0) = -435.00685180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4594094E+02 (-0.1479387E+02) number of electron 184.0000061 magnetization augmentation part 6.3871097 magnetization Broyden mixing: rms(total) = 0.20775E+01 rms(broyden)= 0.20767E+01 rms(prec ) = 0.21159E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1505 1.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -19729.20781332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.93558079 PAW double counting = 10113.40781503 -9967.90717763 entropy T*S EENTRO = 0.04492802 eigenvalues EBANDS = -2529.99023240 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05283582 eV energy without entropy = -389.09776384 energy(sigma->0) = -389.06781183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3474269E+01 (-0.1317666E+01) number of electron 184.0000058 magnetization augmentation part 6.0950371 magnetization Broyden mixing: rms(total) = 0.10392E+01 rms(broyden)= 0.10390E+01 rms(prec ) = 0.10644E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2895 1.2895 1.2895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -19871.56465571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.14130352 PAW double counting = 14993.48192937 -14848.69785356 entropy T*S EENTRO = 0.03174476 eigenvalues EBANDS = -2391.63509846 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.57856640 eV energy without entropy = -385.61031116 energy(sigma->0) = -385.58914799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1468378E+01 (-0.2164882E+00) number of electron 184.0000059 magnetization augmentation part 6.1916559 magnetization Broyden mixing: rms(total) = 0.42922E+00 rms(broyden)= 0.42915E+00 rms(prec ) = 0.44855E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4772 2.2794 1.0761 1.0761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -19944.72310422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.13548566 PAW double counting = 17205.57038089 -17060.99462517 entropy T*S EENTRO = 0.03601024 eigenvalues EBANDS = -2320.79839953 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11018843 eV energy without entropy = -384.14619868 energy(sigma->0) = -384.12219185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5523965E+00 (-0.1349505E+00) number of electron 184.0000059 magnetization augmentation part 6.1637533 magnetization Broyden mixing: rms(total) = 0.12539E+00 rms(broyden)= 0.12525E+00 rms(prec ) = 0.14463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3225 2.2936 1.0949 0.9508 0.9508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20027.68351902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.34463035 PAW double counting = 18884.30037983 -18740.03101261 entropy T*S EENTRO = 0.02400301 eigenvalues EBANDS = -2241.17633717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55779193 eV energy without entropy = -383.58179494 energy(sigma->0) = -383.56579293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6431859E-01 (-0.2898852E-01) number of electron 184.0000059 magnetization augmentation part 6.1548133 magnetization Broyden mixing: rms(total) = 0.10525E+00 rms(broyden)= 0.10505E+00 rms(prec ) = 0.12184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1853 2.3092 1.1046 1.0056 0.7535 0.7535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20044.83909220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.78512103 PAW double counting = 18941.71613609 -18797.41539911 entropy T*S EENTRO = 0.03956680 eigenvalues EBANDS = -2224.44386963 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49347333 eV energy without entropy = -383.53304013 energy(sigma->0) = -383.50666227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2102388E-01 (-0.2500126E-01) number of electron 184.0000058 magnetization augmentation part 6.1504079 magnetization Broyden mixing: rms(total) = 0.97542E-01 rms(broyden)= 0.97325E-01 rms(prec ) = 0.11526E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1763 2.2481 1.1078 1.1078 1.3129 0.9229 0.3585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20052.84441134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.96572497 PAW double counting = 18961.50929997 -18817.18609705 entropy T*S EENTRO = 0.04254546 eigenvalues EBANDS = -2216.62357515 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47244945 eV energy without entropy = -383.51499492 energy(sigma->0) = -383.48663127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1254794E-01 (-0.3177705E-01) number of electron 184.0000058 magnetization augmentation part 6.1541581 magnetization Broyden mixing: rms(total) = 0.90894E-01 rms(broyden)= 0.90643E-01 rms(prec ) = 0.10415E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1213 2.0880 1.8479 1.0651 1.0651 0.7290 0.7290 0.3252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20067.44875133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18551344 PAW double counting = 18944.31504010 -18799.93305027 entropy T*S EENTRO = 0.03954588 eigenvalues EBANDS = -2202.28226302 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45990151 eV energy without entropy = -383.49944739 energy(sigma->0) = -383.47308347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2299690E-01 (-0.1310070E-01) number of electron 184.0000059 magnetization augmentation part 6.1505747 magnetization Broyden mixing: rms(total) = 0.63336E-01 rms(broyden)= 0.63103E-01 rms(prec ) = 0.75884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1236 2.2148 2.2148 1.0883 1.0883 0.7323 0.7323 0.4588 0.4588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20077.04012377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36388925 PAW double counting = 18936.96682408 -18792.56308693 entropy T*S EENTRO = 0.04528426 eigenvalues EBANDS = -2192.87375519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43690461 eV energy without entropy = -383.48218887 energy(sigma->0) = -383.45199937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1211750E-01 (-0.3727612E-02) number of electron 184.0000058 magnetization augmentation part 6.1483071 magnetization Broyden mixing: rms(total) = 0.44931E-01 rms(broyden)= 0.44878E-01 rms(prec ) = 0.55242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2090 2.6247 2.6247 1.0901 1.0901 0.9014 0.9014 0.7849 0.4520 0.4121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20090.88540392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.59755434 PAW double counting = 18929.30060709 -18784.86544373 entropy T*S EENTRO = 0.04406109 eigenvalues EBANDS = -2179.28022567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42478711 eV energy without entropy = -383.46884821 energy(sigma->0) = -383.43947414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2800915E-02 (-0.2236794E-02) number of electron 184.0000058 magnetization augmentation part 6.1452773 magnetization Broyden mixing: rms(total) = 0.30381E-01 rms(broyden)= 0.30184E-01 rms(prec ) = 0.36990E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1861 2.8274 2.6351 1.1264 1.1264 1.0115 0.8634 0.8634 0.5145 0.5145 0.3783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20107.52569679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83999179 PAW double counting = 18909.65885201 -18765.19246345 entropy T*S EENTRO = 0.04392516 eigenvalues EBANDS = -2162.91065861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42198620 eV energy without entropy = -383.46591135 energy(sigma->0) = -383.43662792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3715568E-02 (-0.6405213E-03) number of electron 184.0000058 magnetization augmentation part 6.1452300 magnetization Broyden mixing: rms(total) = 0.20814E-01 rms(broyden)= 0.20773E-01 rms(prec ) = 0.26556E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1887 3.2679 2.5265 1.1112 1.1112 1.0426 0.9062 0.9062 0.6768 0.6768 0.4684 0.3824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20112.77690202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89632042 PAW double counting = 18901.08231292 -18756.61078263 entropy T*S EENTRO = 0.04506492 eigenvalues EBANDS = -2157.72577905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42570177 eV energy without entropy = -383.47076668 energy(sigma->0) = -383.44072340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6549541E-02 (-0.3077951E-03) number of electron 184.0000058 magnetization augmentation part 6.1439330 magnetization Broyden mixing: rms(total) = 0.14514E-01 rms(broyden)= 0.14486E-01 rms(prec ) = 0.19054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2270 3.5945 2.4909 1.2395 1.1951 1.1951 0.9973 0.9973 0.7870 0.7870 0.5318 0.5318 0.3769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20119.80444430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96034438 PAW double counting = 18887.07776712 -18742.59931146 entropy T*S EENTRO = 0.04676097 eigenvalues EBANDS = -2150.77743171 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43225131 eV energy without entropy = -383.47901228 energy(sigma->0) = -383.44783830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.9227291E-02 (-0.2779377E-03) number of electron 184.0000058 magnetization augmentation part 6.1435726 magnetization Broyden mixing: rms(total) = 0.11189E-01 rms(broyden)= 0.11163E-01 rms(prec ) = 0.14588E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1894 3.6635 2.4941 1.2572 1.2572 1.2004 1.0130 1.0130 0.7318 0.7318 0.6434 0.3773 0.5396 0.5396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20126.09995047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00224051 PAW double counting = 18878.45932548 -18733.97951819 entropy T*S EENTRO = 0.04974727 eigenvalues EBANDS = -2144.53738688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44147860 eV energy without entropy = -383.49122586 energy(sigma->0) = -383.45806102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5956633E-02 (-0.2289139E-03) number of electron 184.0000058 magnetization augmentation part 6.1436557 magnetization Broyden mixing: rms(total) = 0.10534E-01 rms(broyden)= 0.10521E-01 rms(prec ) = 0.13432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1990 3.6623 2.5121 1.0763 1.0763 1.2895 1.2109 1.2109 0.8552 0.8552 0.7894 0.7894 0.5404 0.5404 0.3771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20128.88783664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00909506 PAW double counting = 18876.58969877 -18732.10971132 entropy T*S EENTRO = 0.05140893 eigenvalues EBANDS = -2141.76415372 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44743523 eV energy without entropy = -383.49884416 energy(sigma->0) = -383.46457154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.4870319E-02 (-0.2643410E-03) number of electron 184.0000058 magnetization augmentation part 6.1432848 magnetization Broyden mixing: rms(total) = 0.13556E-01 rms(broyden)= 0.13528E-01 rms(prec ) = 0.15333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2458 4.1559 2.4841 2.0156 1.3126 0.8569 0.8569 1.0256 1.0256 0.9532 0.9532 0.8016 0.8016 0.5334 0.5334 0.3772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20130.45011496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00905362 PAW double counting = 18877.85546871 -18733.37597696 entropy T*S EENTRO = 0.05020131 eigenvalues EBANDS = -2140.20500096 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45230555 eV energy without entropy = -383.50250686 energy(sigma->0) = -383.46903932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3064887E-02 (-0.9423381E-04) number of electron 184.0000058 magnetization augmentation part 6.1436703 magnetization Broyden mixing: rms(total) = 0.88448E-02 rms(broyden)= 0.88230E-02 rms(prec ) = 0.10108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2608 4.5925 2.5765 2.0933 1.0880 1.0880 1.1695 1.0881 1.0881 0.8187 0.8187 0.7761 0.7761 0.7277 0.3773 0.5467 0.5467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20133.05968727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02355593 PAW double counting = 18875.91134550 -18731.43008608 entropy T*S EENTRO = 0.05067652 eigenvalues EBANDS = -2137.61523872 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45537044 eV energy without entropy = -383.50604695 energy(sigma->0) = -383.47226261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2345316E-02 (-0.4954430E-04) number of electron 184.0000058 magnetization augmentation part 6.1436029 magnetization Broyden mixing: rms(total) = 0.81445E-02 rms(broyden)= 0.81410E-02 rms(prec ) = 0.94805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3596 5.4885 2.6229 2.4920 1.4833 1.4833 1.1875 0.7521 0.7521 1.0005 1.0005 0.8957 0.8957 0.8058 0.8058 0.5352 0.5352 0.3773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20134.35989749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02962257 PAW double counting = 18873.98332671 -18729.50120217 entropy T*S EENTRO = 0.05090128 eigenvalues EBANDS = -2136.32453034 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45771575 eV energy without entropy = -383.50861703 energy(sigma->0) = -383.47468284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6348702E-02 (-0.8275613E-04) number of electron 184.0000058 magnetization augmentation part 6.1431596 magnetization Broyden mixing: rms(total) = 0.97367E-02 rms(broyden)= 0.97018E-02 rms(prec ) = 0.10828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 6.0207 2.8097 2.3642 1.3420 1.3420 1.1408 1.1408 1.1564 0.9920 0.9920 0.7040 0.7040 0.8360 0.8360 0.8598 0.3773 0.5362 0.5362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20136.08091099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02990399 PAW double counting = 18879.48512111 -18735.00309309 entropy T*S EENTRO = 0.04967550 eigenvalues EBANDS = -2134.60882466 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46406445 eV energy without entropy = -383.51373995 energy(sigma->0) = -383.48062295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2029658E-02 (-0.2378258E-04) number of electron 184.0000058 magnetization augmentation part 6.1432001 magnetization Broyden mixing: rms(total) = 0.38388E-02 rms(broyden)= 0.38264E-02 rms(prec ) = 0.43862E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 6.5253 3.0484 2.3414 1.6348 1.4357 1.4357 1.0786 1.0786 1.0283 1.0283 0.7132 0.7132 0.8066 0.8066 0.7596 0.7596 0.3773 0.5351 0.5351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20136.73067242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03064259 PAW double counting = 18879.19253779 -18734.70971310 entropy T*S EENTRO = 0.05024165 eigenvalues EBANDS = -2133.96319431 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46609411 eV energy without entropy = -383.51633576 energy(sigma->0) = -383.48284133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2865775E-02 (-0.2714915E-04) number of electron 184.0000058 magnetization augmentation part 6.1431701 magnetization Broyden mixing: rms(total) = 0.40045E-02 rms(broyden)= 0.39918E-02 rms(prec ) = 0.44653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4190 6.8550 3.1539 2.3807 1.5623 1.5623 1.5687 1.0972 1.0972 1.0739 1.0739 0.7209 0.7209 0.8214 0.8214 0.7898 0.7898 0.8417 0.3773 0.5358 0.5358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20137.24791331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02780660 PAW double counting = 18880.35774317 -18735.87450166 entropy T*S EENTRO = 0.05054266 eigenvalues EBANDS = -2133.44670103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46895989 eV energy without entropy = -383.51950254 energy(sigma->0) = -383.48580744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1495182E-02 (-0.1063931E-04) number of electron 184.0000058 magnetization augmentation part 6.1432867 magnetization Broyden mixing: rms(total) = 0.24564E-02 rms(broyden)= 0.24480E-02 rms(prec ) = 0.28471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4211 7.0539 3.2656 2.2061 1.5636 1.5636 1.6360 1.1721 1.1721 1.2163 1.2163 0.8484 0.8484 0.7037 0.7037 0.9199 0.7693 0.7693 0.7671 0.3773 0.5356 0.5356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20137.44108345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02505616 PAW double counting = 18881.08885672 -18736.60513263 entropy T*S EENTRO = 0.05039093 eigenvalues EBANDS = -2133.25260648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47045507 eV energy without entropy = -383.52084600 energy(sigma->0) = -383.48725205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1286252E-02 (-0.6842045E-05) number of electron 184.0000058 magnetization augmentation part 6.1433902 magnetization Broyden mixing: rms(total) = 0.30025E-02 rms(broyden)= 0.29995E-02 rms(prec ) = 0.33271E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4884 7.6324 3.8345 2.4647 2.4647 1.4347 1.4347 1.1324 1.1324 1.2527 1.2092 0.7074 0.7074 0.8262 0.8262 0.8016 0.8016 0.9055 0.9055 0.8223 0.3773 0.5355 0.5355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20137.54125238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02155549 PAW double counting = 18881.29821463 -18736.81418662 entropy T*S EENTRO = 0.05035314 eigenvalues EBANDS = -2133.15048926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47174132 eV energy without entropy = -383.52209446 energy(sigma->0) = -383.48852570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.8090298E-03 (-0.3221624E-05) number of electron 184.0000058 magnetization augmentation part 6.1432471 magnetization Broyden mixing: rms(total) = 0.14272E-02 rms(broyden)= 0.14243E-02 rms(prec ) = 0.15771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5056 7.9652 4.1412 2.4610 2.4610 1.5087 1.5087 1.3188 1.3188 1.1132 1.1132 0.7091 0.7091 0.8408 0.8408 1.0469 0.8149 0.8149 0.8662 0.8662 0.7616 0.3773 0.5355 0.5355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20137.65370500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02074766 PAW double counting = 18882.15955662 -18737.67573020 entropy T*S EENTRO = 0.05030222 eigenvalues EBANDS = -2133.03778534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47255035 eV energy without entropy = -383.52285257 energy(sigma->0) = -383.48931776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3015392E-03 (-0.1708246E-05) number of electron 184.0000058 magnetization augmentation part 6.1431480 magnetization Broyden mixing: rms(total) = 0.55887E-03 rms(broyden)= 0.54957E-03 rms(prec ) = 0.65650E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5171 8.0414 4.5347 2.5277 2.5277 1.4815 1.4815 1.6094 1.1651 1.1651 1.1399 1.1399 0.9494 0.9494 0.7095 0.7095 0.8254 0.8254 0.7963 0.7963 0.7938 0.7938 0.3773 0.5355 0.5355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20137.69279965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02012896 PAW double counting = 18882.07398772 -18737.59027680 entropy T*S EENTRO = 0.05020314 eigenvalues EBANDS = -2132.99815894 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47285189 eV energy without entropy = -383.52305503 energy(sigma->0) = -383.48958627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2371571E-03 (-0.8257702E-06) number of electron 184.0000058 magnetization augmentation part 6.1431681 magnetization Broyden mixing: rms(total) = 0.54223E-03 rms(broyden)= 0.54200E-03 rms(prec ) = 0.61306E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5587 8.2909 5.0039 2.5693 2.5693 1.7142 1.7142 1.5004 1.5004 1.0675 1.0675 1.1292 1.1292 0.7095 0.7095 0.8283 0.8283 0.8080 0.8080 0.9349 0.9349 0.9149 0.7870 0.3773 0.5355 0.5355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20137.69581178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01948333 PAW double counting = 18881.90865284 -18737.42497242 entropy T*S EENTRO = 0.05024414 eigenvalues EBANDS = -2132.99474885 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47308905 eV energy without entropy = -383.52333318 energy(sigma->0) = -383.48983709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1810741E-03 (-0.6503971E-06) number of electron 184.0000058 magnetization augmentation part 6.1431696 magnetization Broyden mixing: rms(total) = 0.29708E-03 rms(broyden)= 0.29543E-03 rms(prec ) = 0.34211E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5975 8.3305 5.7161 2.9803 2.6071 2.2652 1.5043 1.5043 1.4211 1.2708 1.1242 1.1242 0.7096 0.7096 0.8244 0.8244 1.0011 1.0011 0.8078 0.8078 0.9558 0.9156 0.9156 0.3773 0.5355 0.5355 0.7653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20137.71659381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01915805 PAW double counting = 18881.71231435 -18737.22870463 entropy T*S EENTRO = 0.05021854 eigenvalues EBANDS = -2132.97372631 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47327012 eV energy without entropy = -383.52348866 energy(sigma->0) = -383.49000964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1019336E-03 (-0.4677775E-06) number of electron 184.0000058 magnetization augmentation part 6.1431615 magnetization Broyden mixing: rms(total) = 0.34469E-03 rms(broyden)= 0.34408E-03 rms(prec ) = 0.37356E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5995 8.5024 5.9092 3.1520 2.5427 2.1780 1.4865 1.4865 1.6257 1.1799 1.1799 1.2424 1.0831 1.0831 0.7094 0.7094 0.8294 0.8294 1.0699 0.8117 0.8117 0.9093 0.9093 0.3773 0.5355 0.5355 0.7489 0.7489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20137.73688105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01934151 PAW double counting = 18881.47189494 -18736.98835842 entropy T*S EENTRO = 0.05023629 eigenvalues EBANDS = -2132.95366900 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47337206 eV energy without entropy = -383.52360835 energy(sigma->0) = -383.49011749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2564401E-04 (-0.1376609E-06) number of electron 184.0000058 magnetization augmentation part 6.1431513 magnetization Broyden mixing: rms(total) = 0.24974E-03 rms(broyden)= 0.24958E-03 rms(prec ) = 0.27007E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5929 8.5436 5.9964 3.1394 2.5899 2.1183 2.1183 1.5305 1.5305 1.2133 1.2133 1.1384 1.1384 1.0628 1.0628 0.7095 0.7095 0.8294 0.8294 0.8083 0.8083 0.9038 0.9038 0.3773 0.5355 0.5355 0.7766 0.7390 0.7390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20137.74831874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01947958 PAW double counting = 18881.51981304 -18737.03628147 entropy T*S EENTRO = 0.05023352 eigenvalues EBANDS = -2132.94238731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47339770 eV energy without entropy = -383.52363122 energy(sigma->0) = -383.49014221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1560529E-04 (-0.7302541E-07) number of electron 184.0000058 magnetization augmentation part 6.1431417 magnetization Broyden mixing: rms(total) = 0.30513E-03 rms(broyden)= 0.30482E-03 rms(prec ) = 0.33582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6115 8.6753 6.1492 3.4372 2.5636 2.2232 2.2232 1.5211 1.5211 1.3179 1.3179 1.0577 1.0577 0.7094 0.7094 0.8303 0.8303 1.0491 1.0491 1.0538 1.0538 0.8090 0.8090 0.9132 0.9132 0.3773 0.5355 0.5355 0.7457 0.7457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20137.75448824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01948319 PAW double counting = 18881.56088757 -18737.07734493 entropy T*S EENTRO = 0.05021472 eigenvalues EBANDS = -2132.93622930 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47341330 eV energy without entropy = -383.52362803 energy(sigma->0) = -383.49015155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1625988E-04 (-0.5338678E-07) number of electron 184.0000058 magnetization augmentation part 6.1431429 magnetization Broyden mixing: rms(total) = 0.14845E-03 rms(broyden)= 0.14803E-03 rms(prec ) = 0.16574E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6278 8.7168 6.4823 3.7845 2.5403 2.5403 1.7602 1.7602 1.4909 1.4909 1.2655 1.2655 0.7094 0.7094 1.0625 1.0625 0.8301 0.8301 1.2167 0.3773 0.5355 0.5355 0.8081 0.8081 0.8445 0.8445 0.9881 0.9881 0.9838 0.8005 0.8005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20137.76158923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01953301 PAW double counting = 18881.46008747 -18736.97652629 entropy T*S EENTRO = 0.05023231 eigenvalues EBANDS = -2132.92923053 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47342956 eV energy without entropy = -383.52366187 energy(sigma->0) = -383.49017367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9121095E-05 (-0.5513356E-07) number of electron 184.0000058 magnetization augmentation part 6.1431429 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.42235809 -Hartree energ DENC = -20137.76382889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01949445 PAW double counting = 18881.41392386 -18736.93034615 entropy T*S EENTRO = 0.05024912 eigenvalues EBANDS = -2132.92699476 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47343869 eV energy without entropy = -383.52368780 energy(sigma->0) = -383.49018839 -------------------------------------------------------------------------------------------------------- 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 -57.5804 2 -57.4273 3 -57.9707 4 -57.6569 5 -57.5934 6 -58.0286 7 -93.0754 8 -93.5072 9 -93.0540 10 -92.7919 11 -92.7805 12 -93.2168 13 -93.5772 14 -93.1437 15 -92.8319 16 -92.7878 17 -79.3837 18 -79.6931 19 -80.4540 20 -80.2677 21 -79.4990 22 -79.8055 23 -80.4823 24 -80.2966 25 -71.9646 26 -72.2397 27 -72.2684 28 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11.05462 10.12545 10.05322 -0.30350 1.46349 -0.02034 Kinetic 2746.54831 2739.80585 2720.83393 -7.30370 20.79362 4.19598 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.2805902 -11.5885108 -11.3648598 -0.0501732 0.5050366 0.2032405 in kB -2.1861870 -2.0629832 -2.0231690 -0.0089318 0.0899065 0.0361808 external PRESSURE = -2.0907797 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES 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0.605E+02 0.316E+02 -.239E-03 0.671E-04 -.739E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.08407 10.58573 4.57671 0.013836 -0.017863 -0.064835 7.62702 7.96618 3.85783 0.022663 0.017990 -0.016410 3.72389 9.16275 3.10496 -0.019764 -0.031595 -0.000595 19.73207 12.74940 7.60565 -0.003261 0.003921 0.048892 16.82844 11.57498 7.63566 0.017853 0.001014 -0.045675 18.22827 15.48429 7.59431 -0.016540 -0.034935 -0.001778 7.69297 9.82939 3.94685 0.088194 0.045154 0.111085 4.67862 10.75123 3.36754 0.078295 -0.152878 0.056501 10.44348 10.83005 5.09497 -0.030225 -0.196575 0.077598 13.12371 9.53477 5.11634 -0.112295 0.047125 0.063524 10.87291 8.48246 6.96756 -0.020540 0.084877 -0.123681 18.54897 11.46209 6.90143 0.039237 -0.050617 -0.104955 19.66568 14.47851 6.92492 -0.109786 0.031060 -0.035661 19.46240 8.41053 6.84706 0.008430 -0.004690 -0.024819 17.50287 6.38877 5.78109 0.085456 0.073463 -0.129186 17.35558 7.28230 8.69990 -0.042298 -0.054069 0.152171 8.06291 10.47226 2.46932 -0.167335 0.112893 -0.121201 8.90652 10.23163 5.00309 -0.048641 0.025952 -0.063198 5.40187 11.25717 1.94788 -0.087781 0.187093 -0.240358 3.63180 11.96856 3.79702 -0.702976 -0.032986 0.269886 18.48464 11.62064 5.25138 -0.143396 -0.248738 0.210763 19.16265 9.97210 7.26859 -0.072809 0.061227 -0.007693 19.58450 14.24279 5.26645 -0.087971 -0.030224 0.097948 21.07704 15.33108 7.15976 0.040109 -0.204290 -0.173448 11.49083 9.57731 5.73253 -0.049329 -0.012814 0.003120 9.98116 9.22974 8.24250 0.445347 0.118685 0.270050 13.78791 11.12566 5.22555 0.404200 -0.161960 -1.361664 18.09502 7.37067 7.11004 0.050190 0.002429 -0.101478 18.40212 7.66204 10.01399 -0.133621 0.470010 -0.006312 18.54645 5.13551 5.20679 -0.193774 -0.470396 0.604159 5.72650 10.02126 5.45338 0.014982 -0.016514 0.051146 6.31903 11.60530 4.93040 0.011369 -0.003111 0.005094 7.30453 10.91023 2.01647 0.178476 -0.149815 0.136596 7.47072 7.50380 4.84398 -0.012837 0.020296 -0.005703 8.57909 7.58536 3.45704 -0.018117 -0.014761 -0.008618 6.82304 7.63575 3.18380 -0.010457 -0.047181 -0.008393 2.92996 9.29497 2.35312 0.004599 -0.003583 0.006246 3.25156 8.81609 4.03811 0.004037 -0.003517 -0.009801 4.38569 8.35656 2.75134 -0.013655 0.026566 0.013218 4.84552 11.73908 1.30847 0.129395 -0.115863 0.146286 2.76237 11.70935 4.17483 0.573798 0.175419 -0.254948 10.93966 11.23689 3.75660 0.043516 0.022287 -0.083117 10.39635 11.99936 6.01194 -0.016719 0.073150 0.049771 13.82847 8.47190 5.89241 0.046815 -0.029470 0.032061 13.17365 9.18948 3.66479 0.023306 0.033052 -0.020038 9.93390 7.50423 6.34941 -0.004915 -0.022406 -0.000802 12.05893 7.79623 7.54704 0.005112 -0.005865 0.042754 9.03858 9.55359 8.06802 -0.239643 0.076048 -0.046898 10.45900 9.85555 8.90062 -0.173043 -0.205589 -0.215117 14.47408 11.42845 4.50948 -0.499574 -0.215083 0.544446 13.96681 11.57306 6.10032 0.141081 0.345252 0.751375 19.61745 12.77673 8.70353 0.013681 0.024835 -0.017126 20.75538 12.38447 7.40824 0.009617 -0.052244 0.008411 18.84722 12.46067 4.91630 0.116020 0.220865 -0.070939 16.81493 11.38890 8.71887 0.054651 -0.016320 0.040021 16.16758 10.83170 7.16379 0.026714 -0.019117 -0.021790 16.38681 12.56820 7.46268 0.013837 0.031379 -0.021422 18.20391 16.49563 7.16027 -0.008881 -0.000359 -0.014532 18.29970 15.59348 8.68994 0.014159 -0.009497 -0.046265 17.25938 15.00374 7.38111 0.067420 0.018709 -0.014709 19.79149 15.00046 4.69891 0.024097 0.050237 -0.042093 21.09051 16.00724 7.84570 0.002747 0.203818 0.219170 19.80479 8.30913 5.39388 0.004700 0.006976 0.023963 20.63757 7.99327 7.66878 -0.036570 0.004946 -0.012467 16.24917 5.75691 6.27006 -0.050805 -0.031432 0.037612 17.26067 7.24226 4.58088 -0.000166 0.007108 0.054632 16.22229 8.25097 8.80127 0.011002 -0.007235 -0.003332 16.85677 5.88382 8.87057 0.018756 0.032601 -0.007108 18.59727 8.64807 10.21761 -0.051725 -0.338034 -0.050024 19.21778 7.09440 10.20912 0.161003 -0.109860 0.034724 19.27193 5.34420 4.53956 0.299196 0.100619 -0.282333 18.82395 4.35470 5.81683 -0.128447 0.364428 -0.282698 ----------------------------------------------------------------------------------- total drift: 0.021715 -0.025752 -0.012458 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4734386854 eV energy without entropy= -383.5236878032 energy(sigma->0) = -383.49018839 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.493 0.013 2.177 5 0.672 1.503 0.017 2.193 6 0.671 1.501 0.017 2.189 7 0.667 0.957 0.331 1.956 8 0.673 0.963 0.322 1.958 9 0.678 0.962 0.265 1.905 10 0.679 0.984 0.238 1.901 11 0.679 0.980 0.234 1.893 12 0.665 0.954 0.330 1.948 13 0.672 0.958 0.318 1.947 14 0.673 0.964 0.273 1.910 15 0.678 0.981 0.236 1.895 16 0.680 0.980 0.237 1.897 17 1.243 2.947 0.010 4.201 18 1.236 2.969 0.005 4.209 19 1.242 2.952 0.010 4.203 20 1.245 2.938 0.010 4.193 21 1.243 2.951 0.010 4.204 22 1.234 2.975 0.005 4.214 23 1.242 2.952 0.010 4.204 24 1.245 2.948 0.011 4.204 25 0.974 2.190 0.006 3.170 26 0.964 2.232 0.014 3.210 27 0.963 2.236 0.014 3.213 28 0.975 2.196 0.006 3.176 29 0.962 2.236 0.014 3.212 30 0.964 2.232 0.014 3.209 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.147 0.006 0.000 0.153 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 0.153 0.006 0.000 0.159 41 0.151 0.005 0.000 0.157 42 0.152 0.001 0.000 0.153 43 0.153 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.162 0.004 0.000 0.167 49 0.159 0.004 0.000 0.163 50 0.155 0.004 0.000 0.159 51 0.166 0.004 0.000 0.171 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.161 54 0.150 0.006 0.000 0.156 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 0.163 60 0.161 0.002 0.000 0.163 61 0.155 0.006 0.000 0.161 62 0.157 0.006 0.000 0.163 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 0.153 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 0.152 69 0.159 0.004 0.000 0.163 70 0.162 0.004 0.000 0.167 71 0.163 0.004 0.000 0.168 72 0.158 0.004 0.000 0.162 -------------------------------------------------- tot 33.10 55.74 3.02 91.86 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 655.351 User time (sec): 578.546 System time (sec): 76.805 Elapsed time (sec): 657.792 Maximum memory used (kb): 1307112. Average memory used (kb): N/A Minor page faults: 389745 Major page faults: 0 Voluntary context switches: 12312